data_4827 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural comparison between WT and P25S human cystatin A by NMR spectroscopy. Does this mutation affect the alpha-helix conformation? -- Part I wild type assignments ; _BMRB_accession_number 4827 _BMRB_flat_file_name bmr4827.str _Entry_type original _Submission_date 2000-09-13 _Accession_date 2000-09-14 _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 Shimba Nobuhisa . . 2 Kariya Eri . . 3 Tate Shin-ichi . . 4 Kaji Hiroyuki . . 5 Kainosho Masatsune . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 552 "13C chemical shifts" 274 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4828 'P25S variant' stop_ _Original_release_date 2002-04-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural comparison between WT and P25S human cystatin A by NMR spectroscopy. Does this mutation affect the alpha-helix conformation? ; _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 Shimba Nobuhisa . . 2 Kariya Eri . . 3 Tate Shin-ichi . . 4 Kaji Hiroyuki . . 5 Kainosho Masatsune . . stop_ _Journal_abbreviation 'J. Struct. Func. Genomics.' _Journal_volume 1 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 26 _Page_last 42 _Year 2001 _Details ; The effect of the substitution of Pro25 with Ser, located in the alpha-helical region, on the cystatin A structure has been studied. ; loop_ _Keyword 'cystatin A' 'P25S cystatin A' 'NMR structure' 'alpha-helix deformation' stop_ save_ ################################## # Molecular system description # ################################## save_system_cystatin_A _Saveframe_category molecular_system _Mol_system_name 'cystatin A' _Abbreviation_common 'cystatin A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cystatin A' $cystatin_A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'cysteine proteinase inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cystatin_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cystain A' _Name_variant M65L _Abbreviation_common 'cystatin A' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; IPGGLSEAKPATPEIQEIVD KVKPQLEEKTNETYGKLEAV QYKTQVVAGTNYYIKVRAGD NKYLHLKVFKSLPGQNEDLV LTGYQVDKNKDDELTGF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ILE 2 3 PRO 3 4 GLY 4 5 GLY 5 6 LEU 6 7 SER 7 8 GLU 8 9 ALA 9 10 LYS 10 11 PRO 11 12 ALA 12 13 THR 13 14 PRO 14 15 GLU 15 16 ILE 16 17 GLN 17 18 GLU 18 19 ILE 19 20 VAL 20 21 ASP 21 22 LYS 22 23 VAL 23 24 LYS 24 25 PRO 25 26 GLN 26 27 LEU 27 28 GLU 28 29 GLU 29 30 LYS 30 31 THR 31 32 ASN 32 33 GLU 33 34 THR 34 35 TYR 35 36 GLY 36 37 LYS 37 38 LEU 38 39 GLU 39 40 ALA 40 41 VAL 41 42 GLN 42 43 TYR 43 44 LYS 44 45 THR 45 46 GLN 46 47 VAL 47 48 VAL 48 49 ALA 49 50 GLY 50 51 THR 51 52 ASN 52 53 TYR 53 54 TYR 54 55 ILE 55 56 LYS 56 57 VAL 57 58 ARG 58 59 ALA 59 60 GLY 60 61 ASP 61 62 ASN 62 63 LYS 63 64 TYR 64 65 LEU 65 66 HIS 66 67 LEU 67 68 LYS 68 69 VAL 69 70 PHE 70 71 LYS 71 72 SER 72 73 LEU 73 74 PRO 74 75 GLY 75 76 GLN 76 77 ASN 77 78 GLU 78 79 ASP 79 80 LEU 80 81 VAL 81 82 LEU 82 83 THR 83 84 GLY 84 85 TYR 85 86 GLN 86 87 VAL 87 88 ASP 88 89 LYS 89 90 ASN 90 91 LYS 91 92 ASP 92 93 ASP 93 94 GLU 94 95 LEU 95 96 THR 96 97 GLY 97 98 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 4828 cystatin_A_P25S 100.00 97 98.97 98.97 6.97e-61 PDB 1CYU "Solution Nmr Structure Of Recombinant Human Cystatin A Under The Condition Of Ph 3.8 And 310k" 100.00 98 100.00 100.00 6.11e-62 PDB 1CYV "Solution Nmr Structure Of Recombinant Human Cystatin A Under The Condition Of Ph 3.8 And 310k" 100.00 98 100.00 100.00 6.11e-62 PDB 1DVC "Solution Nmr Structure Of Human Stefin A At Ph 5.5 And 308k, Nmr, Minimized Average Structure" 100.00 98 98.97 100.00 9.66e-62 PDB 1DVD "Solution Nmr Structure Of Human Stefin A At Ph 5.5 And 308k, Nmr, 17 Structures" 100.00 98 98.97 100.00 9.66e-62 PDB 1GD3 "Refined Solution Structure Of Human Cystatin A" 100.00 98 100.00 100.00 6.11e-62 PDB 1GD4 "Solution Structure Of P25s Cystatin A" 100.00 98 98.97 98.97 6.58e-61 PDB 1N9J "Solution Structure Of The 3d Domain Swapped Dimer Of Stefin A" 100.00 98 98.97 100.00 9.66e-62 PDB 1NB3 "Crystal Structure Of Stefin A In Complex With Cathepsin H: N-Terminal Residues Of Inhibitors Can Adapt To The Active Sites Of E" 100.00 98 98.97 100.00 9.66e-62 PDB 1NB5 "Crystal Structure Of Stefin A In Complex With Cathepsin H" 100.00 98 98.97 100.00 9.66e-62 PDB 3K9M "Cathepsin B In Complex With Stefin A" 100.00 98 98.97 100.00 9.66e-62 PDB 3KFQ "Unreduced Cathepsin V In Complex With Stefin A" 100.00 98 98.97 100.00 9.66e-62 PDB 3KSE "Unreduced Cathepsin L In Complex With Stefin A" 100.00 98 98.97 100.00 9.66e-62 DBJ BAA00307 "cystatin A [synthetic construct]" 100.00 98 98.97 100.00 9.66e-62 DBJ BAA13609 "cystatin A [Homo sapiens]" 100.00 98 98.97 100.00 9.66e-62 DBJ BAA87858 "cystatin A [Homo sapiens]" 100.00 98 98.97 100.00 9.66e-62 DBJ BAF83997 "unnamed protein product [Homo sapiens]" 100.00 98 98.97 100.00 9.66e-62 EMBL CAA29398 "unnamed protein product [Homo sapiens]" 100.00 98 98.97 100.00 9.66e-62 EMBL CAG33195 "CSTA [Homo sapiens]" 100.00 98 98.97 100.00 9.66e-62 GB AAA72785 "stefin A [synthetic construct]" 100.00 98 98.97 100.00 9.66e-62 GB AAH10379 "Cystatin A (stefin A) [Homo sapiens]" 100.00 98 98.97 100.00 9.66e-62 GB AIC54242 "CSTA, partial [synthetic construct]" 100.00 98 98.97 100.00 9.66e-62 GB EAW79489 "cystatin A (stefin A) [Homo sapiens]" 100.00 98 98.97 100.00 9.66e-62 REF NP_005204 "cystatin-A [Homo sapiens]" 100.00 98 98.97 100.00 9.66e-62 REF XP_001166441 "PREDICTED: cystatin-A [Pan troglodytes]" 100.00 98 98.97 100.00 9.66e-62 REF XP_003825238 "PREDICTED: cystatin-A [Pan paniscus]" 100.00 98 96.91 97.94 3.37e-59 REF XP_004036218 "PREDICTED: cystatin-A [Gorilla gorilla gorilla]" 100.00 98 97.94 100.00 1.38e-61 SP P01040 "RecName: Full=Cystatin-A; AltName: Full=Cystatin-AS; AltName: Full=Stefin-A; Contains: RecName: Full=Cystatin-A, N-terminally p" 100.00 98 98.97 100.00 9.66e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _Organism_acronym _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $cystatin_A 'Homo sapiens' Human organism . 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 $cystatin_A 'recombinant technology' . . . . . 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 $cystatin_A 1.4 mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cystatin_A 1.4 mM [U-15N] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cystatin_A 1.4 mM . stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version . _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-1H_HOHAHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H HOHAHA' _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.2 n/a temperature 310 0.5 K 'ionic strength' 0.01 0.001 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation dioxane C 13 carbon ppm 67.8 external direct cylindrical external_to_the_sample parallel_to_Bo . $entry_citation $entry_citation NH4Cl N 15 'amine nitrogen' ppm 24.93 external direct cylindrical external_to_the_sample parallel_to_Bo . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_wt _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cystatin A' _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 . 2 PRO C C 175.53 . . 2 . 2 PRO HA H 4.46 . . 3 . 2 PRO CA C 62.13 . . 4 . 2 PRO HB2 H 1.91 . . 5 . 2 PRO HB3 H 2.29 . . 6 . 2 PRO CB C 30.41 . . 7 . 2 PRO HG3 H 1.93 . . 8 . 2 PRO HG2 H 2.02 . . 9 . 2 PRO HD3 H 3.58 . . 10 . 2 PRO HD2 H 3.73 . . 11 . 3 GLY H H 8.51 . . 12 . 3 GLY N N 111.74 . . 13 . 3 GLY C C 173.09 . . 14 . 3 GLY HA2 H 3.98 . . 15 . 3 GLY CA C 43.75 . . 16 . 4 GLY H H 8.22 . . 17 . 4 GLY N N 109.80 . . 18 . 4 GLY C C 172.20 . . 19 . 4 GLY HA2 H 3.83 . . 20 . 4 GLY HA3 H 4.06 . . 21 . 4 GLY CA C 43.50 . . 22 . 5 LEU H H 8.14 . . 23 . 5 LEU N N 124.40 . . 24 . 5 LEU C C 176.27 . . 25 . 5 LEU HA H 4.60 . . 26 . 5 LEU CA C 53.95 . . 27 . 5 LEU HB2 H 1.39 . . 28 . 5 LEU HB3 H 1.64 . . 29 . 5 LEU CB C 41.80 . . 30 . 5 LEU HG H 1.42 . . 31 . 5 LEU HD1 H 0.20 . . 32 . 5 LEU HD2 H 0.49 . . 33 . 6 SER H H 8.77 . . 34 . 6 SER N N 120.12 . . 35 . 6 SER C C 172.08 . . 36 . 6 SER HA H 4.35 . . 37 . 6 SER CA C 57.16 . . 38 . 6 SER HB2 H 4.00 . . 39 . 6 SER HB3 H 4.30 . . 40 . 6 SER CB C 64.34 . . 41 . 7 GLU H H 8.61 . . 42 . 7 GLU N N 118.92 . . 43 . 7 GLU C C 175.34 . . 44 . 7 GLU HA H 4.30 . . 45 . 7 GLU CA C 54.54 . . 46 . 7 GLU HB2 H 1.94 . . 47 . 7 GLU HB3 H 2.05 . . 48 . 7 GLU CB C 28.02 . . 49 . 7 GLU HG2 H 2.29 . . 50 . 7 GLU HG3 H 2.29 . . 51 . 8 ALA H H 8.78 . . 52 . 8 ALA N N 126.64 . . 53 . 8 ALA C C 175.66 . . 54 . 8 ALA HA H 4.23 . . 55 . 8 ALA CA C 50.64 . . 56 . 8 ALA HB H 1.15 . . 57 . 8 ALA CB C 17.28 . . 58 . 9 LYS H H 8.43 . . 59 . 9 LYS N N 123.57 . . 60 . 9 LYS HA H 4.73 . . 61 . 9 LYS CA C 51.56 . . 62 . 9 LYS HB2 H 0.84 . . 63 . 9 LYS HB3 H 1.72 . . 64 . 9 LYS CB C 33.39 . . 65 . 9 LYS HG3 H 1.21 . . 66 . 9 LYS HG2 H 1.24 . . 67 . 9 LYS HD3 H 1.42 . . 68 . 9 LYS HD2 H 1.58 . . 69 . 9 LYS HE2 H 2.86 . . 70 . 9 LYS HE3 H 2.86 . . 71 . 10 PRO C C 175.17 . . 72 . 10 PRO HA H 4.65 . . 73 . 10 PRO CA C 60.74 . . 74 . 10 PRO HB2 H 1.98 . . 75 . 10 PRO HB3 H 2.47 . . 76 . 10 PRO CB C 30.54 . . 77 . 10 PRO HG3 H 2.07 . . 78 . 10 PRO HG2 H 2.13 . . 79 . 10 PRO HD3 H 3.68 . . 80 . 10 PRO HD2 H 3.82 . . 81 . 11 ALA H H 7.28 . . 82 . 11 ALA N N 122.12 . . 83 . 11 ALA C C 173.68 . . 84 . 11 ALA HA H 3.96 . . 85 . 11 ALA CA C 52.11 . . 86 . 11 ALA HB H 1.09 . . 87 . 11 ALA CB C 17.88 . . 88 . 12 THR H H 6.20 . . 89 . 12 THR N N 111.51 . . 90 . 12 THR HA H 4.84 . . 91 . 12 THR CA C 57.13 . . 92 . 12 THR HB H 4.72 . . 93 . 12 THR CB C 67.46 . . 94 . 12 THR HG2 H 1.37 . . 95 . 13 PRO C C 176.89 . . 96 . 13 PRO HA H 4.25 . . 97 . 13 PRO CA C 64.43 . . 98 . 13 PRO HB2 H 1.87 . . 99 . 13 PRO HB3 H 2.38 . . 100 . 13 PRO CB C 30.10 . . 101 . 13 PRO HG3 H 1.95 . . 102 . 13 PRO HG2 H 2.18 . . 103 . 13 PRO HD2 H 3.88 . . 104 . 13 PRO HD3 H 3.88 . . 105 . 14 GLU H H 8.25 . . 106 . 14 GLU N N 118.70 . . 107 . 14 GLU C C 176.60 . . 108 . 14 GLU HA H 3.95 . . 109 . 14 GLU CA C 57.82 . . 110 . 14 GLU HB2 H 1.74 . . 111 . 14 GLU HB3 H 1.91 . . 112 . 14 GLU CB C 27.38 . . 113 . 14 GLU HG3 H 2.07 . . 114 . 14 GLU HG2 H 2.16 . . 115 . 15 ILE H H 7.27 . . 116 . 15 ILE N N 120.87 . . 117 . 15 ILE C C 176.38 . . 118 . 15 ILE HA H 3.48 . . 119 . 15 ILE CA C 59.03 . . 120 . 15 ILE HB H 1.85 . . 121 . 15 ILE CB C 33.77 . . 122 . 16 GLN H H 7.93 . . 123 . 16 GLN N N 122.36 . . 124 . 16 GLN C C 173.98 . . 125 . 16 GLN HA H 3.60 . . 126 . 16 GLN CA C 57.00 . . 127 . 16 GLN HB2 H 2.13 . . 128 . 16 GLN CB C 26.25 . . 129 . 16 GLN HG3 H 2.29 . . 130 . 16 GLN HG2 H 2.44 . . 131 . 16 GLN NE2 N 119.80 . . 132 . 16 GLN HE21 H 7.61 . . 133 . 16 GLN HE22 H 7.95 . . 134 . 17 GLU H H 7.97 . . 135 . 17 GLU N N 119.39 . . 136 . 17 GLU C C 176.85 . . 137 . 17 GLU HA H 4.03 . . 138 . 17 GLU CA C 57.62 . . 139 . 17 GLU HB2 H 1.98 . . 140 . 17 GLU HB3 H 2.06 . . 141 . 17 GLU CB C 26.85 . . 142 . 17 GLU HG3 H 2.21 . . 143 . 17 GLU HG2 H 2.39 . . 144 . 18 ILE H H 7.03 . . 145 . 18 ILE N N 120.60 . . 146 . 18 ILE C C 175.46 . . 147 . 18 ILE HA H 3.32 . . 148 . 18 ILE CA C 64.46 . . 149 . 18 ILE HB H 1.77 . . 150 . 18 ILE CB C 36.16 . . 151 . 19 VAL H H 7.33 . . 152 . 19 VAL N N 119.82 . . 153 . 19 VAL C C 175.31 . . 154 . 19 VAL HA H 3.13 . . 155 . 19 VAL CA C 65.57 . . 156 . 19 VAL HB H 2.22 . . 157 . 19 VAL CB C 29.30 . . 158 . 19 VAL HG2 H 0.83 . . 159 . 19 VAL HG1 H 0.68 . . 160 . 20 ASP H H 8.51 . . 161 . 20 ASP N N 120.18 . . 162 . 20 ASP C C 177.94 . . 163 . 20 ASP HA H 4.24 . . 164 . 20 ASP CA C 55.94 . . 165 . 20 ASP HB2 H 2.63 . . 166 . 20 ASP HB3 H 2.76 . . 167 . 20 ASP CB C 38.25 . . 168 . 21 LYS H H 8.03 . . 169 . 21 LYS N N 120.06 . . 170 . 21 LYS C C 177.80 . . 171 . 21 LYS HA H 4.09 . . 172 . 21 LYS CA C 57.29 . . 173 . 21 LYS HB2 H 1.83 . . 174 . 21 LYS HB3 H 1.94 . . 175 . 21 LYS CB C 31.33 . . 176 . 21 LYS HG3 H 1.46 . . 177 . 21 LYS HG2 H 1.60 . . 178 . 21 LYS HD2 H 1.60 . . 179 . 21 LYS HD3 H 1.60 . . 180 . 21 LYS HE2 H 2.93 . . 181 . 21 LYS HE3 H 2.93 . . 182 . 22 VAL H H 7.88 . . 183 . 22 VAL N N 111.19 . . 184 . 22 VAL C C 174.96 . . 185 . 22 VAL HA H 4.50 . . 186 . 22 VAL CA C 60.10 . . 187 . 22 VAL HB H 2.40 . . 188 . 22 VAL CB C 30.94 . . 189 . 22 VAL HG1 H 0.84 . . 190 . 22 VAL HG2 H 0.92 . . 191 . 23 LYS H H 7.82 . . 192 . 23 LYS N N 127.90 . . 193 . 23 LYS HA H 3.87 . . 194 . 23 LYS CA C 60.52 . . 195 . 23 LYS HB2 H 1.97 . . 196 . 23 LYS HB3 H 2.07 . . 197 . 23 LYS CB C 28.81 . . 198 . 23 LYS HG3 H 1.30 . . 199 . 23 LYS HG2 H 1.35 . . 200 . 23 LYS HD2 H 1.76 . . 201 . 23 LYS HD3 H 1.76 . . 202 . 23 LYS HE2 H 2.97 . . 203 . 23 LYS HE3 H 2.97 . . 204 . 24 PRO C C 178.53 . . 205 . 24 PRO HA H 4.52 . . 206 . 24 PRO CA C 64.89 . . 207 . 24 PRO HB2 H 1.90 . . 208 . 24 PRO HB3 H 2.40 . . 209 . 24 PRO CB C 29.44 . . 210 . 24 PRO HG3 H 2.04 . . 211 . 24 PRO HG2 H 2.10 . . 212 . 24 PRO HD3 H 3.64 . . 213 . 24 PRO HD2 H 3.71 . . 214 . 25 GLN H H 7.34 . . 215 . 25 GLN N N 117.28 . . 216 . 25 GLN C C 176.85 . . 217 . 25 GLN HA H 4.21 . . 218 . 25 GLN CA C 57.14 . . 219 . 25 GLN HB2 H 2.27 . . 220 . 25 GLN CB C 28.01 . . 221 . 25 GLN HG3 H 2.49 . . 222 . 25 GLN HG2 H 2.58 . . 223 . 25 GLN NE2 N 114.24 . . 224 . 25 GLN HE21 H 6.97 . . 225 . 25 GLN HE22 H 8.12 . . 226 . 26 LEU H H 7.71 . . 227 . 26 LEU N N 122.25 . . 228 . 26 LEU C C 177.83 . . 229 . 26 LEU HA H 3.67 . . 230 . 26 LEU CA C 56.15 . . 231 . 26 LEU HB2 H 1.05 . . 232 . 26 LEU HB3 H 2.09 . . 233 . 26 LEU CB C 40.58 . . 234 . 26 LEU HG H 1.29 . . 235 . 26 LEU HD1 H 0.20 . . 236 . 26 LEU HD2 H 0.29 . . 237 . 27 GLU H H 8.44 . . 238 . 27 GLU N N 120.97 . . 239 . 27 GLU C C 177.48 . . 240 . 27 GLU HA H 4.20 . . 241 . 27 GLU CA C 58.08 . . 242 . 27 GLU HB2 H 2.06 . . 243 . 27 GLU HB3 H 2.10 . . 244 . 27 GLU CB C 27.55 . . 245 . 27 GLU HG3 H 2.70 . . 246 . 27 GLU HG2 H 2.73 . . 247 . 28 GLU H H 7.74 . . 248 . 28 GLU N N 119.87 . . 249 . 28 GLU C C 176.84 . . 250 . 28 GLU HA H 4.09 . . 251 . 28 GLU CA C 57.17 . . 252 . 28 GLU HB2 H 2.19 . . 253 . 28 GLU CB C 27.21 . . 254 . 28 GLU HG3 H 2.40 . . 255 . 28 GLU HG2 H 2.51 . . 256 . 29 LYS H H 7.68 . . 257 . 29 LYS N N 118.08 . . 258 . 29 LYS C C 176.82 . . 259 . 29 LYS HA H 4.19 . . 260 . 29 LYS CA C 56.81 . . 261 . 29 LYS HB2 H 1.75 . . 262 . 29 LYS HB3 H 2.08 . . 263 . 29 LYS CB C 31.78 . . 264 . 29 LYS HG2 H 1.70 . . 265 . 29 LYS HG3 H 1.70 . . 266 . 29 LYS HD3 H 1.63 . . 267 . 29 LYS HD2 H 1.84 . . 268 . 29 LYS HE3 H 3.05 . . 269 . 29 LYS HE2 H 3.17 . . 270 . 30 THR H H 7.93 . . 271 . 30 THR N N 107.25 . . 272 . 30 THR C C 175.30 . . 273 . 30 THR HA H 4.26 . . 274 . 30 THR CA C 60.25 . . 275 . 30 THR HB H 4.26 . . 276 . 30 THR CB C 69.64 . . 277 . 30 THR HG2 H 0.87 . . 278 . 31 ASN H H 7.97 . . 279 . 31 ASN N N 119.39 . . 280 . 31 ASN C C 171.88 . . 281 . 31 ASN HA H 4.30 . . 282 . 31 ASN CA C 53.09 . . 283 . 31 ASN HB2 H 2.73 . . 284 . 31 ASN HB3 H 3.11 . . 285 . 31 ASN CB C 36.28 . . 286 . 31 ASN ND2 N 113.25 . . 287 . 31 ASN HD21 H 6.65 . . 288 . 31 ASN HD22 H 7.36 . . 289 . 32 GLU H H 7.53 . . 290 . 32 GLU N N 118.55 . . 291 . 32 GLU C C 172.36 . . 292 . 32 GLU HA H 4.40 . . 293 . 32 GLU CA C 52.95 . . 294 . 32 GLU HB2 H 1.46 . . 295 . 32 GLU CB C 30.36 . . 296 . 32 GLU HG2 H 1.96 . . 297 . 32 GLU HG3 H 1.96 . . 298 . 33 THR H H 7.67 . . 299 . 33 THR N N 114.13 . . 300 . 33 THR C C 172.64 . . 301 . 33 THR HA H 4.19 . . 302 . 33 THR CA C 59.02 . . 303 . 33 THR HB H 3.81 . . 304 . 33 THR CB C 68.63 . . 305 . 33 THR HG2 H 0.99 . . 306 . 34 TYR H H 8.53 . . 307 . 34 TYR N N 124.82 . . 308 . 34 TYR C C 174.58 . . 309 . 34 TYR HA H 4.53 . . 310 . 34 TYR CA C 55.72 . . 311 . 34 TYR HB2 H 2.38 . . 312 . 34 TYR HB3 H 2.91 . . 313 . 34 TYR CB C 39.54 . . 314 . 34 TYR HD1 H 6.98 . . 315 . 34 TYR HD2 H 6.98 . . 316 . 34 TYR HE1 H 6.43 . . 317 . 34 TYR HE2 H 6.43 . . 318 . 35 GLY H H 8.53 . . 319 . 35 GLY N N 113.22 . . 320 . 35 GLY C C 172.13 . . 321 . 35 GLY HA2 H 3.68 . . 322 . 35 GLY HA3 H 3.95 . . 323 . 35 GLY CA C 44.03 . . 324 . 36 LYS H H 7.96 . . 325 . 36 LYS N N 123.16 . . 326 . 36 LYS C C 173.75 . . 327 . 36 LYS HA H 4.11 . . 328 . 36 LYS CA C 54.80 . . 329 . 36 LYS HB2 H 1.63 . . 330 . 36 LYS CB C 32.09 . . 331 . 36 LYS HG3 H 1.22 . . 332 . 36 LYS HG2 H 1.26 . . 333 . 36 LYS HD2 H 1.58 . . 334 . 36 LYS HD3 H 1.58 . . 335 . 36 LYS HE2 H 2.86 . . 336 . 36 LYS HE3 H 2.86 . . 337 . 37 LEU H H 8.36 . . 338 . 37 LEU N N 127.61 . . 339 . 37 LEU C C 173.67 . . 340 . 37 LEU HA H 4.68 . . 341 . 37 LEU CA C 51.78 . . 342 . 37 LEU HB2 H 0.98 . . 343 . 37 LEU HB3 H 1.43 . . 344 . 37 LEU CB C 42.31 . . 345 . 37 LEU HG H 1.30 . . 346 . 37 LEU HD1 H 0.43 . . 347 . 37 LEU HD2 H 0.46 . . 348 . 38 GLU H H 8.46 . . 349 . 38 GLU N N 125.55 . . 350 . 38 GLU C C 174.30 . . 351 . 38 GLU HA H 4.68 . . 352 . 38 GLU CA C 53.12 . . 353 . 38 GLU HB2 H 1.84 . . 354 . 38 GLU HB3 H 2.00 . . 355 . 38 GLU CB C 30.49 . . 356 . 38 GLU HG2 H 2.13 . . 357 . 38 GLU HG3 H 2.13 . . 358 . 39 ALA H H 9.64 . . 359 . 39 ALA N N 130.71 . . 360 . 39 ALA C C 175.24 . . 361 . 39 ALA HA H 4.36 . . 362 . 39 ALA CA C 51.25 . . 363 . 39 ALA HB H 1.04 . . 364 . 39 ALA CB C 17.44 . . 365 . 40 VAL H H 9.02 . . 366 . 40 VAL N N 119.63 . . 367 . 40 VAL C C 175.24 . . 368 . 40 VAL HA H 4.51 . . 369 . 40 VAL CA C 62.14 . . 370 . 40 VAL HB H 2.00 . . 371 . 40 VAL CB C 33.11 . . 372 . 40 VAL HG1 H 1.09 . . 373 . 40 VAL HG2 H 1.09 . . 374 . 41 GLN H H 7.68 . . 375 . 41 GLN N N 119.59 . . 376 . 41 GLN C C 171.74 . . 377 . 41 GLN HA H 5.36 . . 378 . 41 GLN CA C 53.34 . . 379 . 41 GLN HB2 H 2.06 . . 380 . 41 GLN HB3 H 2.22 . . 381 . 41 GLN CB C 32.94 . . 382 . 41 GLN HG3 H 1.98 . . 383 . 41 GLN HG2 H 2.10 . . 384 . 41 GLN NE2 N 112.57 . . 385 . 41 GLN HE21 H 6.68 . . 386 . 41 GLN HE22 H 7.45 . . 387 . 42 TYR H H 9.63 . . 388 . 42 TYR N N 122.94 . . 389 . 42 TYR C C 170.47 . . 390 . 42 TYR HA H 5.96 . . 391 . 42 TYR CA C 55.01 . . 392 . 42 TYR HB2 H 2.90 . . 393 . 42 TYR HB3 H 3.12 . . 394 . 42 TYR CB C 41.82 . . 395 . 42 TYR HD1 H 6.80 . . 396 . 42 TYR HD2 H 6.80 . . 397 . 42 TYR HE1 H 6.86 . . 398 . 42 TYR HE2 H 6.86 . . 399 . 43 LYS H H 9.35 . . 400 . 43 LYS N N 119.72 . . 401 . 43 LYS C C 174.10 . . 402 . 43 LYS HA H 4.31 . . 403 . 43 LYS CA C 53.82 . . 404 . 43 LYS HB2 H 1.28 . . 405 . 43 LYS HB3 H 1.82 . . 406 . 43 LYS CB C 38.60 . . 407 . 43 LYS HG3 H 1.06 . . 408 . 43 LYS HG2 H 1.18 . . 409 . 43 LYS HE3 H 2.84 . . 410 . 43 LYS HE2 H 2.97 . . 411 . 44 THR H H 8.72 . . 412 . 44 THR N N 110.77 . . 413 . 44 THR C C 172.51 . . 414 . 44 THR HA H 5.44 . . 415 . 44 THR CA C 58.08 . . 416 . 44 THR HB H 3.80 . . 417 . 44 THR CB C 71.12 . . 418 . 44 THR HG2 H 0.95 . . 419 . 45 GLN H H 8.66 . . 420 . 45 GLN N N 122.75 . . 421 . 45 GLN C C 172.47 . . 422 . 45 GLN HA H 4.68 . . 423 . 45 GLN CA C 53.41 . . 424 . 45 GLN HB2 H 1.89 . . 425 . 45 GLN HB3 H 2.30 . . 426 . 45 GLN CB C 31.99 . . 427 . 45 GLN HG3 H 1.93 . . 428 . 45 GLN HG2 H 2.30 . . 429 . 45 GLN NE2 N 114.05 . . 430 . 45 GLN HE21 H 6.90 . . 431 . 45 GLN HE22 H 7.61 . . 432 . 46 VAL H H 9.02 . . 433 . 46 VAL N N 131.65 . . 434 . 46 VAL C C 174.44 . . 435 . 46 VAL HA H 4.27 . . 436 . 46 VAL CA C 62.48 . . 437 . 46 VAL HB H 2.03 . . 438 . 46 VAL CB C 30.28 . . 439 . 46 VAL HG1 H 0.96 . . 440 . 46 VAL HG2 H 1.00 . . 441 . 47 VAL H H 8.13 . . 442 . 47 VAL N N 129.08 . . 443 . 47 VAL C C 173.47 . . 444 . 47 VAL HA H 4.42 . . 445 . 47 VAL CA C 59.52 . . 446 . 47 VAL HB H 2.21 . . 447 . 47 VAL CB C 30.17 . . 448 . 47 VAL HG1 H 0.70 . . 449 . 47 VAL HG2 H 0.79 . . 450 . 48 ALA H H 8.08 . . 451 . 48 ALA N N 131.34 . . 452 . 48 ALA C C 175.57 . . 453 . 48 ALA HA H 4.66 . . 454 . 48 ALA CA C 50.98 . . 455 . 48 ALA HB H 1.37 . . 456 . 48 ALA CB C 14.70 . . 457 . 49 GLY H H 7.49 . . 458 . 49 GLY N N 107.69 . . 459 . 49 GLY C C 171.14 . . 460 . 49 GLY HA2 H 3.56 . . 461 . 49 GLY HA3 H 4.45 . . 462 . 49 GLY CA C 42.72 . . 463 . 50 THR H H 8.35 . . 464 . 50 THR N N 118.42 . . 465 . 50 THR C C 171.11 . . 466 . 50 THR HA H 4.75 . . 467 . 50 THR CA C 60.91 . . 468 . 50 THR HB H 3.63 . . 469 . 50 THR CB C 70.08 . . 470 . 50 THR HG2 H 0.49 . . 471 . 51 ASN H H 8.90 . . 472 . 51 ASN N N 124.45 . . 473 . 51 ASN C C 172.65 . . 474 . 51 ASN HA H 5.61 . . 475 . 51 ASN CA C 50.23 . . 476 . 51 ASN HB2 H 1.79 . . 477 . 51 ASN HB3 H 2.80 . . 478 . 51 ASN CB C 39.06 . . 479 . 51 ASN ND2 N 111.67 . . 480 . 51 ASN HD21 H 6.61 . . 481 . 51 ASN HD22 H 7.00 . . 482 . 52 TYR H H 9.83 . . 483 . 52 TYR N N 123.41 . . 484 . 52 TYR C C 173.00 . . 485 . 52 TYR HA H 4.81 . . 486 . 52 TYR CA C 55.81 . . 487 . 52 TYR HB2 H 2.46 . . 488 . 52 TYR HB3 H 2.89 . . 489 . 52 TYR CB C 39.06 . . 490 . 52 TYR HD1 H 6.80 . . 491 . 52 TYR HD2 H 6.80 . . 492 . 52 TYR HE1 H 6.45 . . 493 . 52 TYR HE2 H 6.45 . . 494 . 53 TYR H H 9.13 . . 495 . 53 TYR N N 124.18 . . 496 . 53 TYR C C 174.45 . . 497 . 53 TYR HA H 5.47 . . 498 . 53 TYR CA C 55.32 . . 499 . 53 TYR HB2 H 2.57 . . 500 . 53 TYR CB C 37.90 . . 501 . 53 TYR HD1 H 6.63 . . 502 . 53 TYR HD2 H 6.63 . . 503 . 53 TYR HE1 H 6.22 . . 504 . 53 TYR HE2 H 6.22 . . 505 . 54 ILE H H 9.48 . . 506 . 54 ILE N N 123.06 . . 507 . 54 ILE C C 173.78 . . 508 . 54 ILE HA H 4.85 . . 509 . 54 ILE CA C 58.70 . . 510 . 54 ILE HB H 1.48 . . 511 . 54 ILE CB C 41.53 . . 512 . 54 ILE HG12 H 1.65 . . 513 . 54 ILE HG13 H 1.65 . . 514 . 54 ILE HG2 H 0.77 . . 515 . 54 ILE HD1 H 0.59 . . 516 . 55 LYS H H 9.11 . . 517 . 55 LYS N N 131.36 . . 518 . 55 LYS C C 173.33 . . 519 . 55 LYS HA H 5.14 . . 520 . 55 LYS CA C 54.18 . . 521 . 55 LYS HB2 H 1.59 . . 522 . 55 LYS HB3 H 1.74 . . 523 . 55 LYS CB C 31.96 . . 524 . 55 LYS HG3 H 1.50 . . 525 . 55 LYS HG2 H 1.56 . . 526 . 55 LYS HE3 H 2.76 . . 527 . 55 LYS HE2 H 3.05 . . 528 . 56 VAL H H 9.55 . . 529 . 56 VAL N N 126.15 . . 530 . 56 VAL C C 171.59 . . 531 . 56 VAL HA H 5.32 . . 532 . 56 VAL CA C 57.18 . . 533 . 56 VAL HB H 1.75 . . 534 . 56 VAL CB C 33.27 . . 535 . 56 VAL HG1 H 0.71 . . 536 . 56 VAL HG2 H 0.78 . . 537 . 57 ARG H H 9.24 . . 538 . 57 ARG N N 127.10 . . 539 . 57 ARG C C 173.60 . . 540 . 57 ARG HA H 4.24 . . 541 . 57 ARG CA C 53.52 . . 542 . 57 ARG HB2 H 1.32 . . 543 . 57 ARG HB3 H 1.72 . . 544 . 57 ARG CB C 31.36 . . 545 . 57 ARG HG3 H 0.87 . . 546 . 57 ARG HG2 H 1.32 . . 547 . 57 ARG HD3 H 3.04 . . 548 . 57 ARG HD2 H 3.12 . . 549 . 58 ALA H H 8.75 . . 550 . 58 ALA N N 132.80 . . 551 . 58 ALA C C 174.99 . . 552 . 58 ALA HA H 4.88 . . 553 . 58 ALA CA C 48.95 . . 554 . 58 ALA HB H 1.12 . . 555 . 58 ALA CB C 19.12 . . 556 . 59 GLY H H 7.98 . . 557 . 59 GLY N N 109.47 . . 558 . 59 GLY C C 171.65 . . 559 . 59 GLY HA2 H 3.89 . . 560 . 59 GLY HA3 H 3.92 . . 561 . 60 ASP H H 8.47 . . 562 . 60 ASP N N 121.04 . . 563 . 60 ASP C C 175.00 . . 564 . 60 ASP HA H 4.36 . . 565 . 60 ASP CA C 54.04 . . 566 . 60 ASP HB2 H 2.63 . . 567 . 60 ASP CB C 38.50 . . 568 . 61 ASN H H 8.50 . . 569 . 61 ASN N N 116.89 . . 570 . 61 ASN C C 172.23 . . 571 . 61 ASN HA H 4.55 . . 572 . 61 ASN CA C 52.33 . . 573 . 61 ASN HB2 H 2.82 . . 574 . 61 ASN HB3 H 3.03 . . 575 . 61 ASN CB C 37.15 . . 576 . 61 ASN ND2 N 114.54 . . 577 . 61 ASN HD21 H 6.84 . . 578 . 61 ASN HD22 H 7.54 . . 579 . 62 LYS H H 7.10 . . 580 . 62 LYS N N 120.19 . . 581 . 62 LYS C C 172.91 . . 582 . 62 LYS HA H 4.78 . . 583 . 62 LYS CA C 53.99 . . 584 . 62 LYS HB2 H 1.65 . . 585 . 62 LYS HB3 H 1.69 . . 586 . 62 LYS CB C 32.67 . . 587 . 62 LYS HG3 H 1.29 . . 588 . 62 LYS HG2 H 1.47 . . 589 . 62 LYS HE2 H 3.00 . . 590 . 62 LYS HE3 H 3.00 . . 591 . 63 TYR H H 8.37 . . 592 . 63 TYR N N 121.68 . . 593 . 63 TYR C C 173.44 . . 594 . 63 TYR HA H 5.47 . . 595 . 63 TYR CA C 54.71 . . 596 . 63 TYR HB2 H 2.46 . . 597 . 63 TYR HB3 H 2.57 . . 598 . 63 TYR CB C 39.19 . . 599 . 63 TYR HD1 H 6.94 . . 600 . 63 TYR HD2 H 6.94 . . 601 . 63 TYR HE1 H 6.75 . . 602 . 63 TYR HE2 H 6.75 . . 603 . 64 LEU H H 9.01 . . 604 . 64 LEU N N 120.52 . . 605 . 64 LEU C C 174.68 . . 606 . 64 LEU HA H 5.05 . . 607 . 64 LEU CA C 52.82 . . 608 . 64 LEU HB2 H 1.28 . . 609 . 64 LEU HB3 H 1.62 . . 610 . 64 LEU CB C 44.34 . . 611 . 64 LEU HG H 1.68 . . 612 . 64 LEU HD1 H 0.54 . . 613 . 64 LEU HD2 H 0.75 . . 614 . 65 HIS H H 8.97 . . 615 . 65 HIS N N 121.58 . . 616 . 65 HIS C C 172.47 . . 617 . 65 HIS HA H 6.01 . . 618 . 65 HIS CA C 51.21 . . 619 . 65 HIS HB2 H 2.94 . . 620 . 65 HIS HB3 H 3.21 . . 621 . 65 HIS CB C 30.11 . . 622 . 66 LEU H H 9.72 . . 623 . 66 LEU N N 123.86 . . 624 . 66 LEU C C 172.68 . . 625 . 66 LEU HA H 4.96 . . 626 . 66 LEU CA C 52.20 . . 627 . 66 LEU HB2 H 1.38 . . 628 . 66 LEU HB3 H 1.74 . . 629 . 66 LEU CB C 43.24 . . 630 . 66 LEU HG H 1.74 . . 631 . 66 LEU HD1 H 0.70 . . 632 . 66 LEU HD2 H 0.82 . . 633 . 67 LYS H H 8.44 . . 634 . 67 LYS N N 125.78 . . 635 . 67 LYS C C 172.53 . . 636 . 67 LYS HA H 4.88 . . 637 . 67 LYS CA C 53.45 . . 638 . 67 LYS HB2 H 0.84 . . 639 . 67 LYS HB3 H 1.24 . . 640 . 67 LYS CB C 33.43 . . 641 . 68 VAL H H 9.12 . . 642 . 68 VAL N N 128.34 . . 643 . 68 VAL C C 171.94 . . 644 . 68 VAL HA H 4.84 . . 645 . 68 VAL CA C 58.68 . . 646 . 68 VAL HB H 1.81 . . 647 . 68 VAL CB C 33.78 . . 648 . 68 VAL HG1 H 0.73 . . 649 . 68 VAL HG2 H 0.77 . . 650 . 69 PHE H H 9.51 . . 651 . 69 PHE N N 130.20 . . 652 . 69 PHE C C 172.13 . . 653 . 69 PHE HA H 5.42 . . 654 . 69 PHE CA C 55.12 . . 655 . 69 PHE HB2 H 2.83 . . 656 . 69 PHE HB3 H 3.27 . . 657 . 69 PHE CB C 40.46 . . 658 . 69 PHE HD1 H 7.14 . . 659 . 69 PHE HD2 H 7.14 . . 660 . 69 PHE HE1 H 7.47 . . 661 . 69 PHE HE2 H 7.47 . . 662 . 69 PHE HZ H 7.15 . . 663 . 70 LYS H H 8.63 . . 664 . 70 LYS N N 131.63 . . 665 . 70 LYS C C 173.11 . . 666 . 70 LYS HA H 4.68 . . 667 . 70 LYS CA C 52.72 . . 668 . 70 LYS HB2 H 1.31 . . 669 . 70 LYS HB3 H 1.84 . . 670 . 70 LYS CB C 34.97 . . 671 . 70 LYS HG3 H 1.46 . . 672 . 70 LYS HG2 H 1.54 . . 673 . 70 LYS HD3 H 1.54 . . 674 . 70 LYS HD2 H 1.63 . . 675 . 70 LYS HE3 H 2.89 . . 676 . 70 LYS HE2 H 2.9 . . 677 . 71 SER H H 8.03 . . 678 . 71 SER N N 122.99 . . 679 . 71 SER C C 173.07 . . 680 . 71 SER HA H 4.07 . . 681 . 71 SER CA C 57.07 . . 682 . 71 SER HB2 H 3.92 . . 683 . 71 SER CB C 62.98 . . 684 . 72 LEU H H 8.26 . . 685 . 72 LEU N N 122.98 . . 686 . 72 LEU HA H 4.42 . . 687 . 72 LEU CA C 52.44 . . 688 . 72 LEU HB2 H 1.52 . . 689 . 72 LEU CB C 39.53 . . 690 . 72 LEU HG H 1.52 . . 691 . 72 LEU HD1 H 0.88 . . 692 . 72 LEU HD2 H 0.90 . . 693 . 73 PRO C C 175.85 . . 694 . 73 PRO HA H 4.31 . . 695 . 73 PRO CA C 62.38 . . 696 . 73 PRO HB2 H 1.81 . . 697 . 73 PRO HB3 H 2.25 . . 698 . 73 PRO CB C 30.25 . . 699 . 73 PRO HG3 H 1.95 . . 700 . 73 PRO HG2 H 2.03 . . 701 . 73 PRO HD3 H 3.55 . . 702 . 73 PRO HD2 H 3.77 . . 703 . 74 GLY H H 8.41 . . 704 . 74 GLY N N 111.43 . . 705 . 74 GLY C C 172.76 . . 706 . 74 GLY HA2 H 3.72 . . 707 . 74 GLY HA3 H 4.15 . . 708 . 74 GLY CA C 43.76 . . 709 . 75 GLN H H 7.92 . . 710 . 75 GLN N N 120.96 . . 711 . 75 GLN C C 174.20 . . 712 . 75 GLN HA H 4.36 . . 713 . 75 GLN CA C 54.15 . . 714 . 75 GLN HB2 H 2.02 . . 715 . 75 GLN HB3 H 2.17 . . 716 . 75 GLN CB C 27.67 . . 717 . 75 GLN NE2 N 113.88 . . 718 . 75 GLN HE21 H 6.76 . . 719 . 75 GLN HE22 H 7.46 . . 720 . 76 ASN H H 8.27 . . 721 . 76 ASN N N 119.22 . . 722 . 76 ASN C C 173.19 . . 723 . 76 ASN HA H 4.54 . . 724 . 76 ASN CA C 52.27 . . 725 . 76 ASN HB2 H 2.73 . . 726 . 76 ASN HB3 H 2.82 . . 727 . 76 ASN CB C 37.10 . . 728 . 76 ASN ND2 N 114.51 . . 729 . 76 ASN HD21 H 6.81 . . 730 . 76 ASN HD22 H 7.50 . . 731 . 77 GLU H H 8.03 . . 732 . 77 GLU N N 121.69 . . 733 . 77 GLU C C 173.87 . . 734 . 77 GLU HA H 4.23 . . 735 . 77 GLU CA C 54.45 . . 736 . 77 GLU HB2 H 1.86 . . 737 . 77 GLU HB3 H 2.02 . . 738 . 77 GLU CB C 28.29 . . 739 . 77 GLU HG2 H 2.21 . . 740 . 77 GLU HG3 H 2.21 . . 741 . 78 ASP H H 8.23 . . 742 . 78 ASP N N 123.57 . . 743 . 78 ASP C C 173.44 . . 744 . 78 ASP HA H 4.62 . . 745 . 78 ASP CA C 52.52 . . 746 . 78 ASP HB2 H 2.58 . . 747 . 78 ASP HB3 H 2.65 . . 748 . 78 ASP CB C 39.91 . . 749 . 79 LEU H H 8.09 . . 750 . 79 LEU N N 123.67 . . 751 . 79 LEU C C 174.98 . . 752 . 79 LEU HA H 4.87 . . 753 . 79 LEU CA C 52.67 . . 754 . 79 LEU HB2 H 1.13 . . 755 . 79 LEU HB3 H 1.49 . . 756 . 79 LEU CB C 42.65 . . 757 . 79 LEU HG H 0.80 . . 758 . 79 LEU HD1 H 0.73 . . 759 . 79 LEU HD2 H 0.80 . . 760 . 80 VAL H H 8.75 . . 761 . 80 VAL N N 124.04 . . 762 . 80 VAL C C 173.35 . . 763 . 80 VAL HA H 4.57 . . 764 . 80 VAL CA C 59.36 . . 765 . 80 VAL HB H 2.12 . . 766 . 80 VAL CB C 34.32 . . 767 . 80 VAL HG1 H 0.92 . . 768 . 80 VAL HG2 H 1.00 . . 769 . 81 LEU H H 8.84 . . 770 . 81 LEU N N 130.57 . . 771 . 81 LEU C C 173.90 . . 772 . 81 LEU HA H 4.83 . . 773 . 81 LEU CA C 53.17 . . 774 . 81 LEU HB2 H 1.09 . . 775 . 81 LEU HB3 H 2.14 . . 776 . 81 LEU CB C 41.27 . . 777 . 81 LEU HG H 1.57 . . 778 . 81 LEU HD1 H 0.78 . . 779 . 81 LEU HD2 H 1.13 . . 780 . 82 THR H H 8.86 . . 781 . 82 THR N N 123.26 . . 782 . 82 THR C C 174.44 . . 783 . 82 THR HA H 4.51 . . 784 . 82 THR CA C 60.32 . . 785 . 82 THR HB H 4.24 . . 786 . 82 THR CB C 67.13 . . 787 . 82 THR HG2 H 1.15 . . 788 . 83 GLY H H 8.04 . . 789 . 83 GLY N N 110.03 . . 790 . 83 GLY C C 168.91 . . 791 . 83 GLY HA2 H 4.10 . . 792 . 83 GLY HA3 H 4.41 . . 793 . 83 GLY CA C 44.48 . . 794 . 84 TYR H H 8.21 . . 795 . 84 TYR N N 116.86 . . 796 . 84 TYR C C 171.22 . . 797 . 84 TYR HA H 5.63 . . 798 . 84 TYR CA C 55.55 . . 799 . 84 TYR HB2 H 2.65 . . 800 . 84 TYR HB3 H 3.30 . . 801 . 84 TYR CB C 38.91 . . 802 . 84 TYR HD1 H 6.61 . . 803 . 84 TYR HD2 H 6.61 . . 804 . 84 TYR HE1 H 6.65 . . 805 . 84 TYR HE2 H 6.65 . . 806 . 85 GLN H H 9.13 . . 807 . 85 GLN N N 119.36 . . 808 . 85 GLN C C 174.43 . . 809 . 85 GLN HA H 4.54 . . 810 . 85 GLN CA C 52.74 . . 811 . 85 GLN HB2 H 1.54 . . 812 . 85 GLN HB3 H 1.65 . . 813 . 85 GLN CB C 31.01 . . 814 . 85 GLN HG2 H 0.95 . . 815 . 85 GLN HG3 H 1.65 . . 816 . 85 GLN NE2 N 113.21 . . 817 . 85 GLN HE21 H 6.45 . . 818 . 85 GLN HE22 H 6.76 . . 819 . 86 VAL H H 8.21 . . 820 . 86 VAL N N 116.49 . . 821 . 86 VAL C C 172.87 . . 822 . 86 VAL HA H 4.68 . . 823 . 86 VAL CA C 58.19 . . 824 . 86 VAL HB H 2.35 . . 825 . 86 VAL CB C 31.67 . . 826 . 86 VAL HG1 H 0.89 . . 827 . 86 VAL HG2 H 1.06 . . 828 . 87 ASP H H 8.61 . . 829 . 87 ASP N N 118.04 . . 830 . 87 ASP C C 173.91 . . 831 . 87 ASP HA H 4.49 . . 832 . 87 ASP CA C 53.50 . . 833 . 87 ASP HB2 H 2.70 . . 834 . 87 ASP HB3 H 2.93 . . 835 . 87 ASP CB C 36.70 . . 836 . 88 LYS H H 7.49 . . 837 . 88 LYS N N 116.35 . . 838 . 88 LYS C C 174.20 . . 839 . 88 LYS HA H 4.41 . . 840 . 88 LYS CA C 50.67 . . 841 . 88 LYS HB2 H 1.01 . . 842 . 88 LYS HB3 H 1.30 . . 843 . 88 LYS CB C 29.72 . . 844 . 89 ASN H H 8.82 . . 845 . 89 ASN N N 120.66 . . 846 . 89 ASN C C 175.07 . . 847 . 89 ASN HA H 4.95 . . 848 . 89 ASN CA C 49.90 . . 849 . 89 ASN HB2 H 2.69 . . 850 . 89 ASN CB C 39.30 . . 851 . 89 ASN ND2 N 116.52 . . 852 . 89 ASN HD21 H 6.80 . . 853 . 89 ASN HD22 H 7.72 . . 854 . 90 LYS H H 8.63 . . 855 . 90 LYS N N 125.35 . . 856 . 90 LYS C C 175.17 . . 857 . 90 LYS CA C 58.38 . . 858 . 90 LYS HB2 H 1.41 . . 859 . 90 LYS HB3 H 1.49 . . 860 . 90 LYS CB C 31.15 . . 861 . 90 LYS HG3 H 1.04 . . 862 . 90 LYS HG2 H 1.07 . . 863 . 90 LYS HD3 H 1.59 . . 864 . 90 LYS HD2 H 1.64 . . 865 . 90 LYS HE2 H 2.93 . . 866 . 90 LYS HE3 H 2.93 . . 867 . 91 ASP H H 7.96 . . 868 . 91 ASP N N 115.03 . . 869 . 91 ASP C C 174.97 . . 870 . 91 ASP HA H 4.54 . . 871 . 91 ASP CA C 52.55 . . 872 . 91 ASP HB2 H 2.42 . . 873 . 91 ASP HB3 H 2.71 . . 874 . 91 ASP CB C 39.21 . . 875 . 92 ASP H H 7.05 . . 876 . 92 ASP N N 121.23 . . 877 . 92 ASP C C 176.16 . . 878 . 92 ASP HA H 4.44 . . 879 . 92 ASP CA C 53.90 . . 880 . 92 ASP HB2 H 2.38 . . 881 . 92 ASP HB3 H 2.68 . . 882 . 92 ASP CB C 39.62 . . 883 . 93 GLU H H 8.92 . . 884 . 93 GLU N N 127.09 . . 885 . 93 GLU C C 175.45 . . 886 . 93 GLU HA H 4.04 . . 887 . 93 GLU CA C 54.70 . . 888 . 93 GLU HB2 H 1.79 . . 889 . 93 GLU HB3 H 1.92 . . 890 . 93 GLU CB C 28.75 . . 891 . 93 GLU HG2 H 2.18 . . 892 . 93 GLU HG3 H 2.18 . . 893 . 94 LEU H H 9.02 . . 894 . 94 LEU N N 127.54 . . 895 . 94 LEU C C 172.97 . . 896 . 94 LEU HA H 4.16 . . 897 . 94 LEU CA C 53.06 . . 898 . 94 LEU HB2 H 1.06 . . 899 . 94 LEU HB3 H 1.32 . . 900 . 94 LEU CB C 41.11 . . 901 . 94 LEU HG H 1.14 . . 902 . 94 LEU HD1 H 0.30 . . 903 . 94 LEU HD2 H 0.64 . . 904 . 95 THR H H 7.73 . . 905 . 95 THR N N 119.07 . . 906 . 95 THR C C 171.94 . . 907 . 95 THR HA H 4.30 . . 908 . 95 THR CA C 57.89 . . 909 . 95 THR HB H 4.15 . . 910 . 95 THR CB C 69.35 . . 911 . 95 THR HG2 H 1.05 . . 912 . 96 GLY H H 8.13 . . 913 . 96 GLY N N 108.12 . . 914 . 96 GLY C C 172.00 . . 915 . 96 GLY HA2 H 3.23 . . 916 . 96 GLY CA C 44.2 . . 917 . 97 PHE H H 7.21 . . 918 . 97 PHE N N 125.80 . . 919 . 97 PHE HA H 4.38 . . 920 . 97 PHE CA C 56.67 . . 921 . 97 PHE HB2 H 2.99 . . 922 . 97 PHE HB3 H 3.13 . . 923 . 97 PHE CB C 37.21 . . 924 . 97 PHE HD1 H 7.32 . . 925 . 97 PHE HD2 H 7.32 . . 926 . 97 PHE HE1 H 7.11 . . 927 . 97 PHE HE2 H 7.11 . . 928 . 97 PHE HZ H 6.85 . . stop_ save_