data_5233 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of human ASC2 ; _BMRB_accession_number 5233 _BMRB_flat_file_name bmr5233.str _Entry_type original _Submission_date 2001-12-13 _Accession_date 2001-12-14 _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 Espejo F. . . 2 Green M. . . 3 Preece N. E. . 4 Assa-Munt N. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 479 "13C chemical shifts" 399 "15N chemical shifts" 128 "coupling constants" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-30 update BMRB 'update entry etc.' 2002-08-22 original author 'original release' stop_ _Original_release_date 2001-12-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: NMR assignment of human ASC2, a self contained protein interaction domain involved in apoptosis and inflammation ; _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 Espejo F. . . 2 Green M. . . 3 Preece N. E. . 4 Assa-Munt N. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 23 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 151 _Page_last 152 _Year 2002 _Details . loop_ _Keyword ASC2 NMR 'apoptosis inflammation' stop_ save_ ################################## # Molecular system description # ################################## save_system_ASC2 _Saveframe_category molecular_system _Mol_system_name ASC2 _Abbreviation_common ASC2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ASC2 $ASC2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ASC2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ASC2 _Abbreviation_common ASC2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GPLGSPEFEAQGRAMGTKRE AILKVLENLTPEELKKFKMK LGTVPLREGFERIPRGALGQ LDIVDLTDKLVASYYEDYAA ELVVAVLRDMRMLEEAARLQ RAA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 PRO 7 GLU 8 PHE 9 GLU 10 ALA 11 GLN 12 GLY 13 ARG 14 ALA 15 MET 16 GLY 17 THR 18 LYS 19 ARG 20 GLU 21 ALA 22 ILE 23 LEU 24 LYS 25 VAL 26 LEU 27 GLU 28 ASN 29 LEU 30 THR 31 PRO 32 GLU 33 GLU 34 LEU 35 LYS 36 LYS 37 PHE 38 LYS 39 MET 40 LYS 41 LEU 42 GLY 43 THR 44 VAL 45 PRO 46 LEU 47 ARG 48 GLU 49 GLY 50 PHE 51 GLU 52 ARG 53 ILE 54 PRO 55 ARG 56 GLY 57 ALA 58 LEU 59 GLY 60 GLN 61 LEU 62 ASP 63 ILE 64 VAL 65 ASP 66 LEU 67 THR 68 ASP 69 LYS 70 LEU 71 VAL 72 ALA 73 SER 74 TYR 75 TYR 76 GLU 77 ASP 78 TYR 79 ALA 80 ALA 81 GLU 82 LEU 83 VAL 84 VAL 85 ALA 86 VAL 87 LEU 88 ARG 89 ASP 90 MET 91 ARG 92 MET 93 LEU 94 GLU 95 GLU 96 ALA 97 ALA 98 ARG 99 LEU 100 GLN 101 ARG 102 ALA 103 ALA stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2HM2 'Solution Structure Of Asc2' 86.41 89 100.00 100.00 2.04e-42 DBJ BAG36211 'unnamed protein product [Homo sapiens]' 86.41 89 100.00 100.00 2.04e-42 GenBank AAI05034 'PYD (pyrin domain) containing 1 [Homo sapiens]' 86.41 89 100.00 100.00 2.04e-42 GenBank AAI05036 'Pyrin domain containing 1 [Homo sapiens]' 86.41 89 100.00 100.00 2.04e-42 GenBank AAL58439 'pyrin-only protein 1 [Homo sapiens]' 86.41 89 100.00 100.00 2.04e-42 GenBank AAN03745 'pyrin-domain containing protein [Homo sapiens]' 86.41 89 98.88 98.88 1.59e-41 GenBank AAO23114 'PAAD-only protein [Homo sapiens]' 86.41 89 100.00 100.00 2.04e-42 REF NP_690865 'pyrin domain containing 1 [Homo sapiens]' 86.41 89 100.00 100.00 2.04e-42 REF XP_001158748 'PREDICTED: pyrin domain containing 1 [Pan troglodytes]' 86.41 89 100.00 100.00 2.04e-42 SWISS-PROT Q8WXC3 'Pyrin domain-containing protein 1 (Pyrin-only protein 1) (PAAD-only protein 1)' 86.41 89 100.00 100.00 2.04e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ASC2 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 $ASC2 '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ASC2 0.8 mM 0.8 2.0 '[U-100% N15; U-100% C13]' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task collection stop_ _Details 'Varian Inc.' save_ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task processing 'spectral display' stop_ _Details 'Assign module by accelerys.com.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITYplus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_watergate/presat_H1-H1_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'watergate/presat H1-H1 NOESY' _Sample_label . save_ save_H1-H1_presat_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'H1-H1 presat TOCSY' _Sample_label . save_ save_z-filtered_DIPSI-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'z-filtered DIPSI-TOCSY' _Sample_label . save_ save_N15-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name N15-HSQC _Sample_label . save_ save_N15-TOCSYHSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name N15-TOCSYHSQC _Sample_label . save_ save_N15-NOESYHSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name N15-NOESYHSQC _Sample_label . save_ save_C13-NOESYHSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name C13-NOESYHSQC _Sample_label . save_ save_N15,C13-NOESYHSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name N15,C13-NOESYHSQC _Sample_label . save_ save_C13-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name C13-HSQC _Sample_label . save_ save_C(CO)NH/C(CC-TOCSY-CO)N-NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH/C(CC-TOCSY-CO)N-NH _Sample_label . save_ save_H(CCO)NH/H(CC-TOCSY-CO)N-NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH/H(CC-TOCSY-CO)N-NH _Sample_label . save_ save_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_15 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HNCA_16 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_17 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HCCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.8 0.05 M pH 7.3 0.2 n/a temperature 303 0.3 K 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 DSS C 13 'methyl of DSS' ppm 0.0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl of DSS' ppm 0.0 internal indirect . . . 0.101329118 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_cs_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label N15-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ASC2 _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 CA C 63.82 0.020 1 2 . 2 PRO CB C 31.39 0.020 1 3 . 2 PRO CG C 26.00 0.020 4 4 . 2 PRO CD C 50.19 0.020 4 5 . 2 PRO C C 174.56 0.020 1 6 . 2 PRO HA H 4.46 0.005 1 7 . 2 PRO HB2 H 2.34 0.005 2 8 . 2 PRO HG2 H 3.60 0.005 4 9 . 2 PRO HD2 H 3.34 0.005 4 10 . 2 PRO HB3 H 2.00 0.005 1 11 . 3 LEU N N 121.63 0.005 1 12 . 3 LEU H H 8.45 0.005 1 13 . 3 LEU CA C 56.19 0.020 1 14 . 3 LEU CB C 43.12 0.020 1 15 . 3 LEU CG C 23.52 0.020 1 16 . 3 LEU C C 175.15 0.020 1 17 . 3 LEU HA H 4.10 0.005 1 18 . 3 LEU HB2 H 1.94 0.005 2 19 . 3 LEU HG H 1.72 0.005 1 20 . 3 LEU HD1 H 0.88 0.005 2 21 . 4 GLY N N 104.56 0.005 1 22 . 4 GLY H H 7.89 0.005 1 23 . 4 GLY CA C 45.72 0.020 1 24 . 4 GLY C C 171.48 0.020 1 25 . 4 GLY HA2 H 3.96 0.005 2 26 . 5 SER N N 116.37 0.005 1 27 . 5 SER H H 8.09 0.005 1 28 . 5 SER CA C 57.09 0.020 1 29 . 6 PRO CA C 64.56 0.020 1 30 . 6 PRO CB C 31.32 0.020 1 31 . 6 PRO CG C 26.53 0.020 4 32 . 6 PRO CD C 51.00 0.020 4 33 . 6 PRO C C 179.11 0.020 1 34 . 6 PRO HA H 4.41 0.005 1 35 . 6 PRO HB2 H 2.28 0.005 2 36 . 6 PRO HG2 H 1.86 0.005 4 37 . 6 PRO HD2 H 3.78 0.005 4 38 . 6 PRO HB3 H 2.02 0.005 1 39 . 7 GLU N N 119.66 0.005 1 40 . 7 GLU H H 8.48 0.005 1 41 . 7 GLU CA C 58.02 0.020 9 42 . 7 GLU CB C 35.99 0.020 1 43 . 7 GLU CG C 29.40 0.020 1 44 . 7 GLU C C 173.74 0.020 1 45 . 7 GLU HA H 4.12 0.005 1 46 . 7 GLU HB2 H 2.13 0.005 2 47 . 7 GLU HG2 H 1.87 0.005 2 48 . 8 PHE N N 119.00 0.005 1 49 . 8 PHE H H 7.98 0.005 1 50 . 8 PHE CA C 58.52 0.020 1 51 . 8 PHE CB C 39.74 0.020 1 52 . 8 PHE C C 176.68 0.020 1 53 . 8 PHE HA H 4.71 0.005 1 54 . 8 PHE HB2 H 3.05 0.005 2 55 . 8 PHE HB3 H 2.67 0.005 1 56 . 9 GLU N N 120.97 0.005 1 57 . 9 GLU H H 8.20 0.005 1 58 . 9 GLU CA C 58.27 0.020 1 59 . 9 GLU CB C 29.74 0.020 1 60 . 9 GLU CG C 36.25 0.020 1 61 . 9 GLU C C 177.06 0.020 1 62 . 9 GLU HA H 4.24 0.005 1 63 . 9 GLU HB2 H 1.98 0.005 2 64 . 9 GLU HG2 H 2.23 0.005 2 65 . 10 ALA N N 123.59 0.005 1 66 . 10 ALA H H 8.17 0.005 1 67 . 10 ALA CA C 53.68 0.020 1 68 . 10 ALA CB C 17.23 0.020 1 69 . 10 ALA C C 175.65 0.020 1 70 . 10 ALA HA H 4.28 0.005 1 71 . 10 ALA HB H 1.40 0.005 1 72 . 11 GLN N N 117.69 0.005 1 73 . 11 GLN H H 8.24 0.005 1 74 . 11 GLN CA C 56.90 0.020 1 75 . 11 GLN CB C 29.38 0.020 1 76 . 11 GLN CG C 34.11 0.020 1 77 . 11 GLN C C 174.34 0.020 1 78 . 11 GLN HA H 4.29 0.005 1 79 . 11 GLN HB2 H 2.13 0.005 2 80 . 11 GLN HG2 H 2.38 0.005 2 81 . 11 GLN HE21 H 6.80 0.005 2 82 . 11 GLN HE22 H 7.50 0.005 2 83 . 11 GLN CD C 178.00 0.020 1 84 . 11 GLN NE2 N 111.00 0.005 2 85 . 12 GLY N N 109.15 0.005 1 86 . 12 GLY H H 8.31 0.005 1 87 . 12 GLY CA C 46.23 0.020 1 88 . 12 GLY C C 170.63 0.020 1 89 . 12 GLY HA2 H 3.93 0.005 2 90 . 13 ARG N N 115.06 0.005 1 91 . 13 ARG H H 7.90 0.005 1 92 . 13 ARG CA C 56.74 0.020 1 93 . 13 ARG CB C 30.48 0.020 1 94 . 13 ARG CG C 25.85 0.020 1 95 . 13 ARG CD C 43.26 0.020 1 96 . 13 ARG C C 173.52 0.020 1 97 . 13 ARG HA H 3.78 0.005 1 98 . 13 ARG HB2 H 1.83 0.005 2 99 . 13 ARG HG2 H 1.61 0.005 2 100 . 13 ARG HD2 H 3.21 0.005 2 101 . 13 ARG HE H 8.00 0.005 1 102 . 13 ARG HH11 H 6.90 0.005 1 103 . 13 ARG HH12 H 6.90 0.005 1 104 . 13 ARG HH21 H 6.90 0.005 1 105 . 13 ARG HH22 H 6.90 0.005 1 106 . 13 ARG NE N 85.00 0.005 1 107 . 13 ARG NH1 N 73.00 0.005 1 108 . 13 ARG NH2 N 73.00 0.005 1 109 . 14 ALA N N 124.91 0.005 1 110 . 14 ALA H H 8.34 0.005 1 111 . 14 ALA CA C 53.26 0.020 1 112 . 14 ALA CB C 17.90 0.020 1 113 . 14 ALA C C 175.29 0.020 1 114 . 14 ALA HA H 4.34 0.005 1 115 . 14 ALA HB H 1.44 0.005 1 116 . 15 MET N N 119.66 0.005 1 117 . 15 MET H H 8.42 0.005 1 118 . 15 MET CA C 56.33 0.020 1 119 . 15 MET CB C 32.08 0.020 1 120 . 15 MET CG C 33.60 0.020 1 121 . 15 MET C C 174.39 0.020 1 122 . 15 MET HA H 4.53 0.005 1 123 . 15 MET HB2 H 2.11 0.005 2 124 . 15 MET HG2 H 2.63 0.005 2 125 . 16 GLY N N 110.46 0.005 1 126 . 16 GLY H H 8.88 0.005 1 127 . 16 GLY CA C 46.56 0.020 1 128 . 16 GLY C C 171.74 0.020 1 129 . 16 GLY HA2 H 4.13 0.005 2 130 . 16 GLY HA3 H 3.94 0.005 1 131 . 17 THR N N 107.84 0.005 1 132 . 17 THR H H 7.45 0.005 1 133 . 17 THR CA C 62.43 0.020 1 134 . 17 THR CB C 71.95 0.020 1 135 . 17 THR CG2 C 20.33 0.020 2 136 . 17 THR C C 172.86 0.020 1 137 . 17 THR HA H 4.47 0.005 1 138 . 17 THR HB H 4.32 0.005 1 139 . 17 THR HG2 H 1.11 0.005 1 140 . 18 LYS N N 124.25 0.005 1 141 . 18 LYS H H 7.64 0.005 1 142 . 18 LYS CA C 60.44 0.020 1 143 . 18 LYS CB C 31.77 0.020 1 144 . 18 LYS CG C 26.02 0.020 4 145 . 18 LYS CD C 28.39 0.020 4 146 . 18 LYS CE C 42.41 0.020 4 147 . 18 LYS C C 175.92 0.020 1 148 . 18 LYS HA H 4.06 0.005 1 149 . 18 LYS HB2 H 1.87 0.005 2 150 . 18 LYS HG2 H 1.67 0.005 4 151 . 18 LYS HD2 H 1.43 0.005 4 152 . 18 LYS HE2 H 3.03 0.005 4 153 . 19 ARG N N 119.00 0.005 1 154 . 19 ARG H H 8.63 0.005 1 155 . 19 ARG CA C 61.35 0.020 1 156 . 19 ARG CB C 29.06 0.020 1 157 . 19 ARG CG C 26.53 0.020 1 158 . 19 ARG CD C 43.43 0.020 1 159 . 19 ARG C C 176.49 0.020 1 160 . 19 ARG HA H 3.68 0.005 1 161 . 19 ARG HB2 H 1.90 0.005 2 162 . 19 ARG HG2 H 1.58 0.005 2 163 . 19 ARG HD2 H 3.15 0.005 2 164 . 19 ARG HE H 8.00 0.005 1 165 . 19 ARG HH11 H 6.90 0.005 1 166 . 19 ARG HH12 H 6.90 0.005 1 167 . 19 ARG HH21 H 6.90 0.005 1 168 . 19 ARG HH22 H 6.90 0.005 1 169 . 19 ARG NE N 85.00 0.005 1 170 . 19 ARG NH1 N 73.00 0.005 1 171 . 19 ARG NH2 N 73.00 0.005 1 172 . 20 GLU N N 116.37 0.005 1 173 . 20 GLU H H 7.67 0.005 1 174 . 20 GLU CA C 59.89 0.020 1 175 . 20 GLU CB C 28.38 0.020 1 176 . 20 GLU CG C 36.16 0.020 1 177 . 20 GLU C C 175.64 0.020 1 178 . 20 GLU HA H 3.93 0.005 1 179 . 20 GLU HB2 H 2.34 0.005 2 180 . 21 ALA N N 120.97 0.005 1 181 . 21 ALA H H 7.67 0.005 1 182 . 21 ALA CA C 55.71 0.020 1 183 . 21 ALA CB C 17.39 0.020 1 184 . 21 ALA C C 177.69 0.020 1 185 . 21 ALA HA H 4.06 0.005 1 186 . 21 ALA HB H 1.44 0.005 1 187 . 22 ILE N N 118.34 0.005 1 188 . 22 ILE H H 8.21 0.005 1 189 . 22 ILE CA C 66.71 0.020 9 190 . 22 ILE CG1 C 28.21 0.020 2 191 . 22 ILE CG2 C 16.89 0.020 2 192 . 22 ILE C C 174.61 0.020 1 193 . 22 ILE HA H 3.42 0.005 1 194 . 22 ILE HB H 2.02 0.005 1 195 . 22 ILE HG2 H 0.90 0.005 1 196 . 22 ILE HD1 H 0.71 0.005 1 197 . 22 ILE CD1 C 11.82 0.020 2 198 . 23 LEU N N 119.66 0.005 1 199 . 23 LEU H H 7.79 0.005 1 200 . 23 LEU CA C 59.18 0.020 1 201 . 23 LEU CB C 41.74 0.020 1 202 . 23 LEU CG C 24.83 0.020 1 203 . 23 LEU CD1 C 23.82 0.020 2 204 . 23 LEU C C 179.00 0.020 1 205 . 23 LEU HA H 3.92 0.005 1 206 . 23 LEU HB2 H 1.77 0.005 2 207 . 23 LEU HG H 1.71 0.005 1 208 . 23 LEU HD1 H 0.86 0.005 2 209 . 24 LYS N N 115.06 0.005 1 210 . 24 LYS H H 7.85 0.005 1 211 . 24 LYS CA C 59.18 0.020 1 212 . 24 LYS CB C 31.43 0.020 1 213 . 24 LYS CG C 27.88 0.020 4 214 . 24 LYS CD C 24.00 0.020 4 215 . 24 LYS CE C 42.07 0.020 4 216 . 24 LYS C C 177.15 0.020 1 217 . 24 LYS HA H 4.01 0.005 1 218 . 24 LYS HB2 H 1.87 0.005 2 219 . 24 LYS HG2 H 1.90 0.005 4 220 . 24 LYS HD2 H 1.60 0.005 4 221 . 24 LYS HE2 H 2.99 0.005 4 222 . 25 VAL N N 116.37 0.005 1 223 . 25 VAL H H 7.48 0.005 1 224 . 25 VAL CA C 66.12 0.020 1 225 . 25 VAL CB C 30.58 0.020 1 226 . 25 VAL CG1 C 21.79 0.020 2 227 . 25 VAL C C 176.30 0.020 1 228 . 25 VAL HA H 3.86 0.005 1 229 . 25 VAL HB H 2.27 0.005 1 230 . 25 VAL HG1 H 1.15 0.005 2 231 . 25 VAL HG2 H 0.96 0.005 2 232 . 25 VAL CG2 C 20.44 0.020 2 233 . 26 LEU N N 118.34 0.005 1 234 . 26 LEU H H 8.09 0.005 1 235 . 26 LEU CA C 58.21 0.020 1 236 . 26 LEU CB C 40.38 0.020 1 237 . 26 LEU CG C 27.71 0.020 1 238 . 26 LEU CD1 C 25.00 0.020 2 239 . 26 LEU C C 177.20 0.020 1 240 . 26 LEU HA H 3.82 0.005 1 241 . 26 LEU HB2 H 1.77 0.005 2 242 . 26 LEU HG H 1.09 0.005 1 243 . 26 LEU HD1 H 0.58 0.005 2 244 . 26 LEU HD2 H 0.02 0.005 2 245 . 26 LEU CD2 C 20.61 0.020 2 246 . 27 GLU N N 117.69 0.005 1 247 . 27 GLU H H 8.40 0.005 1 248 . 27 GLU CA C 59.25 0.020 1 249 . 27 GLU CB C 29.23 0.020 1 250 . 27 GLU CG C 35.99 0.020 1 251 . 27 GLU C C 174.12 0.020 1 252 . 27 GLU HA H 3.94 0.005 1 253 . 27 GLU HG2 H 2.29 0.005 2 254 . 28 ASN N N 113.09 0.005 1 255 . 28 ASN H H 7.23 0.005 1 256 . 28 ASN CA C 54.02 0.020 1 257 . 28 ASN CB C 39.71 0.020 1 258 . 28 ASN C C 173.38 0.020 1 259 . 28 ASN HA H 4.76 0.005 1 260 . 28 ASN HB2 H 2.98 0.005 2 261 . 28 ASN HB3 H 2.77 0.005 1 262 . 28 ASN HD21 H 7.80 0.005 2 263 . 28 ASN HD22 H 6.90 0.005 2 264 . 28 ASN CG C 175.00 0.020 1 265 . 28 ASN ND2 N 113.00 0.005 2 266 . 29 LEU N N 120.31 0.005 1 267 . 29 LEU H H 7.19 0.005 1 268 . 29 LEU CA C 56.12 0.020 1 269 . 29 LEU CB C 41.06 0.020 1 270 . 29 LEU CG C 26.36 0.020 1 271 . 29 LEU CD1 C 24.83 0.020 2 272 . 29 LEU C C 175.97 0.020 1 273 . 29 LEU HA H 4.60 0.005 1 274 . 29 LEU HB2 H 1.77 0.005 2 275 . 29 LEU HG H 1.57 0.005 1 276 . 29 LEU HD1 H 0.67 0.005 2 277 . 29 LEU HD2 H 0.59 0.005 2 278 . 29 LEU CD2 C 21.71 0.020 2 279 . 30 THR N N 115.72 0.005 1 280 . 30 THR H H 9.25 0.005 1 281 . 30 THR CA C 61.42 0.020 1 282 . 30 THR HA H 4.60 0.005 1 283 . 30 THR HB H 4.60 0.005 1 284 . 30 THR HG2 H 1.40 0.005 1 285 . 31 PRO CA C 64.00 0.020 1 286 . 31 PRO CB C 31.15 0.020 1 287 . 31 PRO CG C 27.60 0.020 4 288 . 31 PRO CD C 50.40 0.020 4 289 . 31 PRO C C 175.32 0.020 1 290 . 31 PRO HA H 4.24 0.005 1 291 . 31 PRO HB2 H 2.42 0.005 2 292 . 31 PRO HG2 H 3.53 0.005 4 293 . 31 PRO HD2 H 4.08 0.005 4 294 . 31 PRO HB3 H 1.99 0.005 1 295 . 32 GLU N N 122.93 0.005 1 296 . 32 GLU H H 8.57 0.005 1 297 . 32 GLU CA C 60.30 0.020 1 298 . 32 GLU CB C 28.38 0.020 1 299 . 32 GLU CG C 35.99 0.020 1 300 . 32 GLU C C 177.36 0.020 1 301 . 32 GLU HA H 3.97 0.005 1 302 . 32 GLU HB2 H 1.95 0.005 2 303 . 32 GLU HG2 H 2.39 0.005 2 304 . 33 GLU N N 120.97 0.005 1 305 . 33 GLU H H 7.84 0.005 1 306 . 33 GLU CA C 59.81 0.020 1 307 . 33 GLU CB C 29.18 0.020 1 308 . 33 GLU CG C 36.92 0.020 1 309 . 33 GLU C C 176.54 0.020 1 310 . 33 GLU HA H 3.97 0.005 1 311 . 33 GLU HG2 H 2.32 0.005 2 312 . 34 LEU N N 120.31 0.005 1 313 . 34 LEU H H 9.04 0.005 1 314 . 34 LEU CA C 58.34 0.020 1 315 . 34 LEU CB C 40.89 0.020 1 316 . 34 LEU CG C 26.70 0.020 1 317 . 34 LEU C C 176.35 0.020 1 318 . 34 LEU HA H 4.09 0.005 1 319 . 34 LEU HB2 H 1.53 0.005 2 320 . 34 LEU HD1 H 0.90 0.005 2 321 . 34 LEU HD2 H 0.82 0.005 2 322 . 34 LEU CD1 C 22.47 0.020 2 323 . 35 LYS N N 119.00 0.005 1 324 . 35 LYS H H 7.74 0.005 1 325 . 35 LYS CA C 61.07 0.020 1 326 . 35 LYS CB C 31.43 0.020 1 327 . 35 LYS CG C 24.33 0.020 4 328 . 35 LYS CD C 28.89 0.020 4 329 . 35 LYS CE C 42.08 0.020 4 330 . 35 LYS C C 177.11 0.020 1 331 . 35 LYS HA H 3.98 0.005 1 332 . 35 LYS HB2 H 1.83 0.005 2 333 . 35 LYS HG2 H 1.71 0.005 4 334 . 35 LYS HD2 H 1.42 0.005 4 335 . 35 LYS HE2 H 3.00 0.005 4 336 . 36 LYS N N 120.31 0.005 1 337 . 36 LYS H H 7.61 0.005 1 338 . 36 LYS CA C 60.43 0.020 1 339 . 36 LYS CB C 32.10 0.020 1 340 . 36 LYS CG C 24.00 0.020 4 341 . 36 LYS CD C 28.38 0.020 4 342 . 36 LYS CE C 41.91 0.020 4 343 . 36 LYS C C 175.29 0.020 1 344 . 36 LYS HA H 4.10 0.005 1 345 . 36 LYS HB2 H 1.95 0.005 2 346 . 36 LYS HG2 H 1.71 0.005 4 347 . 36 LYS HD2 H 1.52 0.005 4 348 . 36 LYS HE2 H 2.99 0.005 4 349 . 37 PHE N N 121.63 0.005 1 350 . 37 PHE H H 8.96 0.005 1 351 . 37 PHE CA C 62.18 0.020 1 352 . 37 PHE CB C 39.47 0.020 1 353 . 37 PHE C C 174.52 0.020 1 354 . 37 PHE HA H 4.05 0.005 1 355 . 37 PHE HB2 H 3.54 0.005 2 356 . 37 PHE HB3 H 2.98 0.005 1 357 . 37 PHE HD1 H 7.00 0.005 1 358 . 37 PHE HD2 H 7.00 0.005 1 359 . 37 PHE HE1 H 7.00 0.005 1 360 . 37 PHE HE2 H 7.00 0.005 1 361 . 38 LYS N N 115.72 0.005 1 362 . 38 LYS H H 8.40 0.005 1 363 . 38 LYS CA C 61.21 0.020 1 364 . 38 LYS CB C 33.12 0.020 1 365 . 38 LYS CG C 26.53 0.020 4 366 . 38 LYS CD C 29.90 0.020 4 367 . 38 LYS CE C 42.58 0.020 4 368 . 38 LYS C C 176.70 0.020 1 369 . 38 LYS HA H 3.76 0.005 1 370 . 38 LYS HB2 H 2.04 0.005 2 371 . 38 LYS HG2 H 1.83 0.005 4 372 . 39 MET N N 117.69 0.005 1 373 . 39 MET H H 7.79 0.005 1 374 . 39 MET CA C 59.43 0.020 1 375 . 39 MET CB C 32.20 0.020 1 376 . 39 MET C C 177.88 0.020 1 377 . 39 MET HA H 4.14 0.005 1 378 . 39 MET HB2 H 2.27 0.005 2 379 . 39 MET HG2 H 2.56 0.005 2 380 . 40 LYS N N 120.31 0.005 1 381 . 40 LYS H H 8.34 0.005 1 382 . 40 LYS CA C 58.77 0.020 1 383 . 40 LYS CB C 32.44 0.020 1 384 . 40 LYS CG C 25.18 0.020 4 385 . 40 LYS CD C 27.71 0.020 4 386 . 40 LYS CE C 41.91 0.020 4 387 . 40 LYS C C 177.11 0.020 1 388 . 40 LYS HA H 4.17 0.005 1 389 . 40 LYS HB2 H 1.94 0.005 2 390 . 40 LYS HG2 H 1.70 0.005 4 391 . 40 LYS HD2 H 1.50 0.005 4 392 . 41 LEU N N 120.31 0.005 1 393 . 41 LEU H H 7.92 0.005 1 394 . 41 LEU CA C 57.99 0.020 1 395 . 41 LEU CB C 41.10 0.020 1 396 . 41 LEU CG C 25.55 0.020 1 397 . 41 LEU CD1 C 22.17 0.020 2 398 . 41 LEU C C 176.00 0.020 1 399 . 41 LEU HA H 3.92 0.005 1 400 . 41 LEU HB2 H 1.84 0.005 2 401 . 41 LEU HG H 1.45 0.005 1 402 . 41 LEU HD1 H 0.65 0.005 2 403 . 42 GLY N N 103.90 0.005 1 404 . 42 GLY H H 7.73 0.005 1 405 . 42 GLY CA C 46.42 0.020 1 406 . 42 GLY C C 172.73 0.020 1 407 . 42 GLY HA2 H 4.23 0.005 2 408 . 42 GLY HA3 H 3.93 0.005 1 409 . 43 THR N N 111.78 0.005 1 410 . 43 THR H H 8.10 0.005 1 411 . 43 THR CA C 63.30 0.020 1 412 . 43 THR CB C 71.71 0.020 1 413 . 43 THR CG2 C 20.96 0.020 2 414 . 43 THR C C 174.56 0.020 1 415 . 43 THR HA H 4.43 0.005 1 416 . 43 THR HB H 4.57 0.005 1 417 . 43 THR HG2 H 1.30 0.005 1 418 . 44 VAL N N 122.28 0.005 1 419 . 44 VAL H H 8.76 0.005 1 420 . 44 VAL CA C 60.50 0.020 1 421 . 44 VAL HA H 4.06 0.005 1 422 . 45 PRO CA C 64.63 0.020 1 423 . 45 PRO CB C 31.46 0.020 1 424 . 45 PRO CG C 26.98 0.020 1 425 . 45 PRO CD C 51.63 0.020 1 426 . 45 PRO C C 173.41 0.020 1 427 . 45 PRO HA H 4.30 0.005 1 428 . 45 PRO HB2 H 2.10 0.005 2 429 . 45 PRO HG2 H 1.96 0.005 4 430 . 45 PRO HD2 H 1.82 0.005 4 431 . 46 LEU N N 121.63 0.005 1 432 . 46 LEU H H 8.17 0.005 1 433 . 46 LEU CA C 53.46 0.020 1 434 . 46 LEU CB C 46.13 0.020 1 435 . 46 LEU CG C 24.83 0.020 1 436 . 46 LEU CD1 C 23.65 0.020 2 437 . 46 LEU C C 175.43 0.020 1 438 . 46 LEU HA H 4.70 0.005 1 439 . 46 LEU HB2 H 1.66 0.005 2 440 . 46 LEU HG H 1.51 0.005 1 441 . 46 LEU HD1 H 0.78 0.005 2 442 . 46 LEU HD2 H 0.67 0.005 2 443 . 47 ARG N N 121.63 0.005 1 444 . 47 ARG H H 7.80 0.005 1 445 . 47 ARG CA C 57.23 0.020 1 446 . 47 ARG CB C 31.64 0.020 1 447 . 47 ARG CG C 26.95 0.020 1 448 . 47 ARG CD C 43.84 0.020 1 449 . 47 ARG C C 176.72 0.020 1 450 . 47 ARG HA H 4.14 0.005 1 451 . 47 ARG HB2 H 2.23 0.005 2 452 . 47 ARG HG2 H 2.56 0.005 2 453 . 47 ARG HD2 H 2.84 0.005 2 454 . 47 ARG HE H 8.00 0.005 1 455 . 47 ARG HH11 H 6.90 0.005 1 456 . 47 ARG HH12 H 6.90 0.005 1 457 . 47 ARG HH21 H 6.90 0.005 1 458 . 47 ARG HH22 H 6.90 0.005 1 459 . 47 ARG NE N 85.00 0.005 1 460 . 47 ARG NH1 N 73.00 0.005 1 461 . 47 ARG NH2 N 73.00 0.005 1 462 . 48 GLU N N 121.63 0.005 1 463 . 48 GLU H H 8.49 0.005 1 464 . 48 GLU CA C 59.05 0.020 1 465 . 48 GLU CB C 29.55 0.020 1 466 . 48 GLU CG C 36.14 0.020 1 467 . 48 GLU C C 174.67 0.020 1 468 . 48 GLU HA H 4.16 0.005 1 469 . 48 GLU HG2 H 2.33 0.005 2 470 . 49 GLY N N 111.12 0.005 1 471 . 49 GLY H H 8.73 0.005 1 472 . 49 GLY CA C 45.44 0.020 1 473 . 49 GLY C C 171.67 0.020 1 474 . 49 GLY HA2 H 4.08 0.005 2 475 . 49 GLY HA3 H 3.58 0.005 1 476 . 50 PHE N N 117.69 0.005 1 477 . 50 PHE H H 7.57 0.005 1 478 . 50 PHE CA C 58.22 0.020 1 479 . 50 PHE CB C 40.89 0.020 1 480 . 50 PHE C C 172.78 0.020 1 481 . 50 PHE HA H 4.98 0.005 1 482 . 50 PHE HB2 H 3.41 0.005 2 483 . 50 PHE HB3 H 3.15 0.005 1 484 . 50 PHE HD1 H 6.80 0.005 1 485 . 50 PHE HD2 H 6.80 0.005 1 486 . 50 PHE HE1 H 6.91 0.005 1 487 . 50 PHE HE2 H 6.91 0.005 1 488 . 51 GLU N N 120.31 0.005 1 489 . 51 GLU H H 8.92 0.005 1 490 . 51 GLU CA C 55.77 0.020 1 491 . 51 GLU CB C 31.74 0.020 1 492 . 51 GLU CG C 35.99 0.020 1 493 . 51 GLU C C 174.20 0.020 1 494 . 51 GLU HA H 4.64 0.005 1 495 . 51 GLU HB2 H 1.97 0.005 2 496 . 51 GLU HG2 H 2.31 0.005 2 497 . 52 ARG N N 122.93 0.005 1 498 . 52 ARG H H 8.81 0.005 1 499 . 52 ARG CA C 55.77 0.020 1 500 . 52 ARG CB C 29.35 0.020 1 501 . 52 ARG CG C 24.84 0.020 1 502 . 52 ARG CD C 42.38 0.020 1 503 . 52 ARG C C 178.23 0.020 1 504 . 52 ARG HA H 4.22 0.005 1 505 . 52 ARG HB2 H 1.79 0.005 2 506 . 52 ARG HE H 8.00 0.005 1 507 . 52 ARG HH11 H 6.90 0.005 1 508 . 52 ARG HH12 H 6.90 0.005 1 509 . 52 ARG HH21 H 6.90 0.005 1 510 . 52 ARG HH22 H 6.90 0.005 1 511 . 52 ARG NE N 85.00 0.005 1 512 . 52 ARG NH1 N 73.00 0.005 1 513 . 52 ARG NH2 N 73.00 0.005 1 514 . 53 ILE N N 128.85 0.005 1 515 . 53 ILE H H 8.54 0.005 1 516 . 53 ILE CA C 60.02 0.020 1 517 . 53 ILE HA H 4.23 0.005 1 518 . 54 PRO CA C 67.27 0.020 1 519 . 54 PRO CB C 31.15 0.020 1 520 . 54 PRO CG C 27.56 0.020 4 521 . 54 PRO CD C 50.15 0.020 4 522 . 54 PRO C C 177.72 0.020 1 523 . 54 PRO HA H 3.97 0.005 1 524 . 54 PRO HB2 H 2.27 0.005 2 525 . 54 PRO HG2 H 2.43 0.005 4 526 . 54 PRO HB3 H 2.04 0.005 1 527 . 55 ARG N N 117.03 0.005 1 528 . 55 ARG H H 8.43 0.005 1 529 . 55 ARG CA C 60.57 0.020 1 530 . 55 ARG HA H 4.54 0.005 1 531 . 55 ARG HB2 H 2.62 0.005 2 532 . 55 ARG HE H 8.00 0.005 1 533 . 55 ARG HH11 H 6.90 0.005 1 534 . 55 ARG HH12 H 6.90 0.005 1 535 . 55 ARG HH21 H 6.90 0.005 1 536 . 55 ARG HH22 H 6.90 0.005 1 537 . 55 ARG NE N 85.00 0.005 1 538 . 55 ARG NH1 N 73.00 0.005 1 539 . 55 ARG NH2 N 73.00 0.005 1 540 . 56 GLY N N 112.66 0.005 1 541 . 56 GLY H H 8.98 0.005 1 542 . 56 GLY CA C 46.97 0.020 1 543 . 56 GLY C C 173.31 0.020 1 544 . 56 GLY HA2 H 3.93 0.005 2 545 . 57 ALA N N 120.97 0.005 1 546 . 57 ALA H H 7.44 0.005 1 547 . 57 ALA CA C 54.16 0.020 1 548 . 57 ALA CB C 17.56 0.020 1 549 . 57 ALA C C 177.00 0.020 1 550 . 57 ALA HA H 4.32 0.005 1 551 . 57 ALA HB H 1.43 0.005 1 552 . 58 LEU N N 114.41 0.005 1 553 . 58 LEU H H 7.63 0.005 1 554 . 58 LEU CA C 56.14 0.020 1 555 . 58 LEU CB C 42.68 0.020 1 556 . 58 LEU CG C 24.69 0.020 1 557 . 58 LEU CD1 C 22.99 0.020 2 558 . 58 LEU C C 175.46 0.020 1 559 . 58 LEU HA H 4.15 0.005 1 560 . 58 LEU HB2 H 1.64 0.005 2 561 . 58 LEU HD1 H 0.96 0.005 2 562 . 59 GLY N N 109.15 0.005 1 563 . 59 GLY H H 8.34 0.005 1 564 . 59 GLY CA C 45.72 0.020 1 565 . 59 GLY C C 171.72 0.020 1 566 . 59 GLY HA2 H 3.94 0.005 2 567 . 60 GLN N N 119.66 0.005 1 568 . 60 GLN H H 8.02 0.005 1 569 . 60 GLN CA C 56.39 0.020 1 570 . 60 GLN CB C 29.06 0.020 1 571 . 60 GLN CG C 33.62 0.020 1 572 . 60 GLN C C 173.81 0.020 1 573 . 60 GLN HA H 4.46 0.005 1 574 . 60 GLN HB2 H 2.38 0.005 2 575 . 60 GLN HE21 H 6.80 0.005 2 576 . 60 GLN HE22 H 7.50 0.005 2 577 . 60 GLN CD C 178.00 0.020 1 578 . 60 GLN NE2 N 111.00 0.005 2 579 . 61 LEU N N 117.69 0.005 1 580 . 61 LEU H H 7.08 0.005 1 581 . 61 LEU CA C 55.77 0.020 1 582 . 61 LEU CB C 42.87 0.020 1 583 . 61 LEU CG C 25.72 0.020 1 584 . 61 LEU C C 175.07 0.020 1 585 . 61 LEU HA H 4.52 0.005 1 586 . 61 LEU HB2 H 1.73 0.005 2 587 . 61 LEU HG H 1.47 0.005 1 588 . 61 LEU HD1 H 0.86 0.005 2 589 . 61 LEU CD1 C 21.34 0.020 2 590 . 62 ASP N N 122.93 0.005 1 591 . 62 ASP H H 8.94 0.005 1 592 . 62 ASP CA C 53.25 0.020 1 593 . 62 ASP CB C 41.38 0.020 1 594 . 62 ASP C C 173.98 0.020 1 595 . 62 ASP HA H 4.65 0.005 1 596 . 62 ASP HB2 H 3.08 0.005 2 597 . 62 ASP HB3 H 2.82 0.005 1 598 . 63 ILE N N 111.78 0.005 1 599 . 63 ILE H H 8.12 0.005 1 600 . 63 ILE CA C 67.13 0.020 1 601 . 63 ILE CB C 37.58 0.020 1 602 . 63 ILE CG2 C 25.74 0.020 9 603 . 63 ILE CD1 C 18.92 0.020 2 604 . 63 ILE C C 175.56 0.020 1 605 . 63 ILE HA H 3.72 0.005 1 606 . 63 ILE HB H 1.81 0.005 1 607 . 63 ILE HG2 H 1.42 0.005 1 608 . 63 ILE HD1 H 0.94 0.005 1 609 . 64 VAL N N 123.59 0.005 1 610 . 64 VAL H H 7.88 0.005 1 611 . 64 VAL CA C 67.62 0.020 1 612 . 64 VAL CB C 30.58 0.020 1 613 . 64 VAL CG1 C 21.79 0.020 2 614 . 64 VAL C C 174.88 0.020 1 615 . 64 VAL HA H 3.54 0.005 1 616 . 64 VAL HB H 2.17 0.005 1 617 . 64 VAL HG1 H 1.03 0.005 2 618 . 64 VAL HG2 H 0.93 0.005 2 619 . 65 ASP N N 119.00 0.005 1 620 . 65 ASP H H 8.37 0.005 1 621 . 65 ASP CA C 57.78 0.020 1 622 . 65 ASP CB C 40.39 0.020 1 623 . 65 ASP C C 177.47 0.020 1 624 . 65 ASP HA H 4.38 0.005 1 625 . 65 ASP HB2 H 3.45 0.005 2 626 . 65 ASP HB3 H 2.65 0.005 1 627 . 66 LEU N N 120.97 0.005 1 628 . 66 LEU H H 9.14 0.005 1 629 . 66 LEU CA C 59.05 0.020 1 630 . 66 LEU CB C 42.08 0.020 1 631 . 66 LEU CG C 26.19 0.020 1 632 . 66 LEU CD1 C 23.31 0.020 2 633 . 66 LEU C C 174.93 0.020 1 634 . 66 LEU HA H 4.05 0.005 1 635 . 66 LEU HB2 H 1.94 0.005 2 636 . 66 LEU HG H 1.47 0.005 1 637 . 66 LEU HD1 H 0.92 0.005 2 638 . 67 THR N N 117.69 0.005 1 639 . 67 THR H H 7.89 0.005 1 640 . 67 THR CA C 70.01 0.020 1 641 . 67 THR CB C 69.05 0.020 1 642 . 67 THR CG2 C 20.80 0.020 2 643 . 67 THR C C 173.71 0.020 1 644 . 67 THR HA H 3.52 0.005 1 645 . 67 THR HB H 4.32 0.005 1 646 . 67 THR HG2 H 1.18 0.005 1 647 . 68 ASP N N 119.00 0.005 1 648 . 68 ASP H H 8.26 0.005 1 649 . 68 ASP CA C 58.76 0.020 1 650 . 68 ASP CB C 39.39 0.020 1 651 . 68 ASP C C 173.68 0.020 1 652 . 68 ASP HA H 4.31 0.005 1 653 . 68 ASP HB2 H 2.78 0.005 2 654 . 69 LYS N N 121.63 0.005 1 655 . 69 LYS H H 8.37 0.005 1 656 . 69 LYS CA C 58.71 0.020 1 657 . 69 LYS CB C 32.02 0.020 1 658 . 69 LYS CG C 28.31 0.020 4 659 . 69 LYS CD C 23.74 0.020 4 660 . 69 LYS CE C 43.00 0.020 4 661 . 69 LYS C C 174.00 0.020 1 662 . 69 LYS HA H 4.20 0.005 1 663 . 69 LYS HB2 H 1.58 0.005 2 664 . 69 LYS HG2 H 1.38 0.005 4 665 . 69 LYS HD2 H 2.01 0.005 4 666 . 69 LYS HB3 H 2.78 0.005 1 667 . 70 LEU N N 120.31 0.005 1 668 . 70 LEU H H 8.54 0.005 1 669 . 70 LEU CA C 59.11 0.020 1 670 . 70 LEU CB C 42.25 0.020 1 671 . 70 LEU CG C 24.50 0.020 1 672 . 70 LEU CD1 C 22.30 0.020 2 673 . 70 LEU C C 176.21 0.020 1 674 . 70 LEU HA H 4.08 0.005 1 675 . 70 LEU HB2 H 2.31 0.005 2 676 . 70 LEU HG H 1.32 0.005 1 677 . 70 LEU HD1 H 0.94 0.005 2 678 . 70 LEU HD2 H 0.90 0.005 2 679 . 71 VAL N N 117.69 0.005 1 680 . 71 VAL H H 8.19 0.005 1 681 . 71 VAL CA C 67.40 0.020 1 682 . 71 VAL CB C 31.76 0.020 1 683 . 71 VAL CG1 C 21.67 0.020 2 684 . 71 VAL C C 176.00 0.020 1 685 . 71 VAL HA H 4.68 0.005 1 686 . 71 VAL HB H 1.98 0.005 1 687 . 71 VAL HG1 H 0.98 0.005 2 688 . 72 ALA N N 121.63 0.005 1 689 . 72 ALA H H 8.44 0.005 1 690 . 72 ALA CA C 55.42 0.020 1 691 . 72 ALA CB C 17.89 0.020 1 692 . 72 ALA C C 177.25 0.020 1 693 . 72 ALA HA H 4.26 0.005 1 694 . 72 ALA HB H 1.45 0.005 1 695 . 73 SER N N 110.46 0.005 1 696 . 73 SER H H 7.64 0.005 1 697 . 73 SER CA C 62.47 0.020 1 698 . 73 SER CB C 64.05 0.020 1 699 . 73 SER C C 172.70 0.020 1 700 . 73 SER HA H 4.07 0.005 1 701 . 73 SER HB2 H 3.00 0.005 2 702 . 73 SER HB3 H 2.91 0.005 1 703 . 74 TYR N N 117.69 0.005 1 704 . 74 TYR H H 7.73 0.005 1 705 . 74 TYR CA C 58.00 0.020 1 706 . 74 TYR CB C 40.20 0.020 1 707 . 74 TYR C C 173.00 0.020 1 708 . 74 TYR HA H 4.96 0.005 1 709 . 74 TYR HB2 H 3.15 0.005 2 710 . 74 TYR HB3 H 2.56 0.005 1 711 . 74 TYR HD1 H 6.71 0.005 1 712 . 74 TYR HD2 H 6.71 0.005 1 713 . 74 TYR HE1 H 6.96 0.005 1 714 . 74 TYR HE2 H 6.96 0.005 1 715 . 75 TYR N N 109.81 0.005 1 716 . 75 TYR H H 7.39 0.005 1 717 . 75 TYR CA C 61.00 0.020 1 718 . 75 TYR CB C 36.50 0.020 1 719 . 75 TYR C C 173.40 0.020 1 720 . 75 TYR HA H 4.63 0.005 1 721 . 75 TYR HB2 H 3.50 0.005 2 722 . 75 TYR HD1 H 7.00 0.005 1 723 . 75 TYR HD2 H 7.00 0.005 1 724 . 75 TYR HE1 H 6.71 0.005 1 725 . 75 TYR HE2 H 6.71 0.005 1 726 . 76 GLU N N 117.69 0.005 1 727 . 76 GLU H H 8.83 0.005 1 728 . 76 GLU CA C 62.81 0.020 1 729 . 76 GLU CB C 29.40 0.020 1 730 . 76 GLU CG C 37.51 0.020 1 731 . 76 GLU C C 174.80 0.020 1 732 . 76 GLU HA H 3.79 0.005 1 733 . 76 GLU HG2 H 2.35 0.005 2 734 . 77 ASP N N 115.06 0.005 1 735 . 77 ASP H H 8.34 0.005 1 736 . 77 ASP CA C 58.56 0.020 1 737 . 77 ASP CB C 40.23 0.020 1 738 . 77 ASP C C 172.32 0.020 1 739 . 77 ASP HA H 4.38 0.005 1 740 . 77 ASP HB2 H 2.76 0.005 2 741 . 78 TYR N N 121.63 0.005 1 742 . 78 TYR H H 8.49 0.005 1 743 . 78 TYR CA C 60.00 0.020 1 744 . 78 TYR CB C 36.00 0.020 1 745 . 78 TYR HA H 4.13 0.005 1 746 . 78 TYR HB2 H 3.42 0.005 2 747 . 78 TYR HB3 H 3.07 0.005 1 748 . 78 TYR HD1 H 6.71 0.005 3 749 . 78 TYR HD2 H 6.11 0.005 3 750 . 78 TYR HE1 H 6.80 0.005 3 751 . 78 TYR HE2 H 6.98 0.005 3 752 . 79 ALA N N 119.00 0.005 1 753 . 79 ALA H H 8.46 0.005 1 754 . 79 ALA CA C 56.95 0.020 1 755 . 79 ALA CB C 16.72 0.020 1 756 . 79 ALA C C 175.10 0.020 1 757 . 79 ALA HA H 3.67 0.005 1 758 . 79 ALA HB H 1.40 0.005 1 759 . 80 ALA N N 115.72 0.005 1 760 . 80 ALA H H 7.66 0.005 1 761 . 80 ALA CA C 56.32 0.020 1 762 . 80 ALA CB C 16.21 0.020 1 763 . 80 ALA C C 176.05 0.020 1 764 . 80 ALA HA H 3.89 0.005 1 765 . 80 ALA HB H 1.50 0.005 1 766 . 81 GLU N N 117.69 0.005 1 767 . 81 GLU H H 7.49 0.005 1 768 . 81 GLU CA C 60.46 0.020 1 769 . 81 GLU CB C 29.93 0.020 1 770 . 81 GLU CG C 36.20 0.020 1 771 . 81 GLU C C 173.44 0.020 1 772 . 81 GLU HA H 3.90 0.005 1 773 . 81 GLU HB2 H 1.66 0.005 2 774 . 81 GLU HG2 H 2.23 0.005 2 775 . 82 LEU N N 121.63 0.005 1 776 . 82 LEU H H 8.49 0.005 1 777 . 82 LEU CA C 58.35 0.020 1 778 . 82 LEU CB C 41.57 0.020 1 779 . 82 LEU CG C 26.19 0.020 1 780 . 82 LEU CD1 C 23.32 0.020 2 781 . 82 LEU C C 175.95 0.020 1 782 . 82 LEU HA H 3.86 0.005 1 783 . 82 LEU HB2 H 1.27 0.005 2 784 . 82 LEU HG H 0.34 0.005 1 785 . 83 VAL N N 117.69 0.005 1 786 . 83 VAL H H 8.14 0.005 1 787 . 83 VAL CA C 68.43 0.020 1 788 . 83 VAL CB C 29.90 0.020 1 789 . 83 VAL CG1 C 22.98 0.020 2 790 . 83 VAL C C 175.56 0.020 1 791 . 83 VAL HA H 3.55 0.005 1 792 . 83 VAL HB H 2.27 0.005 1 793 . 83 VAL HG1 H 1.18 0.005 2 794 . 83 VAL HG2 H 0.95 0.005 2 795 . 84 VAL N N 119.00 0.005 1 796 . 84 VAL H H 8.27 0.005 1 797 . 84 VAL CA C 68.80 0.020 1 798 . 84 VAL CB C 31.10 0.020 1 799 . 84 VAL CG1 C 22.96 0.020 2 800 . 84 VAL C C 174.72 0.020 1 801 . 84 VAL HA H 3.42 0.005 1 802 . 84 VAL HB H 2.30 0.005 1 803 . 84 VAL HG1 H 1.15 0.005 2 804 . 84 VAL HG2 H 0.91 0.005 2 805 . 85 ALA N N 120.31 0.005 1 806 . 85 ALA H H 7.91 0.005 1 807 . 85 ALA CA C 56.19 0.020 1 808 . 85 ALA CB C 17.20 0.020 1 809 . 85 ALA C C 174.86 0.020 1 810 . 85 ALA HA H 3.89 0.005 1 811 . 85 ALA HB H 1.50 0.005 1 812 . 86 VAL N N 120.31 0.005 1 813 . 86 VAL H H 8.48 0.005 1 814 . 86 VAL CA C 67.89 0.020 1 815 . 86 VAL CB C 30.92 0.020 1 816 . 86 VAL CG1 C 23.31 0.020 2 817 . 86 VAL C C 175.78 0.020 1 818 . 86 VAL HA H 3.44 0.005 1 819 . 86 VAL HB H 1.97 0.005 1 820 . 86 VAL HG1 H 0.71 0.005 2 821 . 86 VAL HG2 H 0.59 0.005 2 822 . 87 LEU N N 119.00 0.005 1 823 . 87 LEU H H 8.75 0.005 1 824 . 87 LEU CA C 59.05 0.020 1 825 . 87 LEU CB C 41.23 0.020 1 826 . 87 LEU CG C 26.19 0.020 1 827 . 87 LEU CD1 C 20.95 0.020 2 828 . 87 LEU C C 177.93 0.020 1 829 . 87 LEU HA H 4.13 0.005 1 830 . 87 LEU HB2 H 1.65 0.005 2 831 . 87 LEU HG H 0.99 0.005 1 832 . 87 LEU HD1 H 0.73 0.005 2 833 . 88 ARG N N 117.69 0.005 1 834 . 88 ARG H H 8.74 0.005 1 835 . 88 ARG CA C 61.56 0.020 1 836 . 88 ARG CB C 28.85 0.020 1 837 . 88 ARG CG C 28.35 0.020 1 838 . 88 ARG CD C 43.76 0.020 1 839 . 88 ARG C C 178.10 0.020 1 840 . 88 ARG HA H 3.69 0.005 1 841 . 88 ARG HB2 H 1.85 0.005 2 842 . 88 ARG HG2 H 1.36 0.005 2 843 . 88 ARG HD2 H 3.16 0.005 2 844 . 88 ARG HE H 8.00 0.005 1 845 . 88 ARG HH11 H 6.90 0.005 1 846 . 88 ARG HH12 H 6.90 0.005 1 847 . 88 ARG HH21 H 6.90 0.005 1 848 . 88 ARG HH22 H 6.90 0.005 1 849 . 88 ARG NE N 85.00 0.005 1 850 . 88 ARG NH1 N 73.00 0.005 1 851 . 88 ARG NH2 N 73.00 0.005 1 852 . 89 ASP N N 122.93 0.005 1 853 . 89 ASP H H 7.95 0.005 1 854 . 89 ASP CA C 57.98 0.020 1 855 . 89 ASP CB C 41.41 0.020 1 856 . 89 ASP C C 175.80 0.020 1 857 . 89 ASP HA H 4.50 0.005 1 858 . 89 ASP HB2 H 2.79 0.005 2 859 . 90 MET N N 115.72 0.005 1 860 . 90 MET H H 8.03 0.005 1 861 . 90 MET CA C 57.65 0.020 1 862 . 90 MET CB C 36.08 0.020 1 863 . 90 MET C C 172.74 0.020 1 864 . 90 MET HA H 4.20 0.005 1 865 . 90 MET HB2 H 2.11 0.005 2 866 . 90 MET HG2 H 2.49 0.005 2 867 . 91 ARG N N 113.09 0.005 1 868 . 91 ARG H H 8.03 0.005 1 869 . 91 ARG CA C 58.21 0.020 1 870 . 91 ARG CB C 27.79 0.020 1 871 . 91 ARG CG C 26.76 0.020 1 872 . 91 ARG CD C 42.95 0.020 1 873 . 91 ARG C C 177.30 0.020 1 874 . 91 ARG HA H 3.69 0.005 1 875 . 91 ARG HB2 H 2.13 0.005 2 876 . 91 ARG HG2 H 1.66 0.005 2 877 . 91 ARG HD2 H 3.27 0.005 2 878 . 91 ARG HE H 8.00 0.005 1 879 . 91 ARG HH11 H 6.90 0.005 1 880 . 91 ARG HH12 H 6.90 0.005 1 881 . 91 ARG HH21 H 6.90 0.005 1 882 . 91 ARG HH22 H 6.90 0.005 1 883 . 91 ARG NE N 85.00 0.005 1 884 . 91 ARG NH1 N 73.00 0.005 1 885 . 91 ARG NH2 N 73.00 0.005 1 886 . 92 MET N N 122.28 0.005 1 887 . 92 MET H H 8.47 0.005 1 888 . 92 MET CA C 55.94 0.020 1 889 . 92 MET CB C 32.27 0.020 1 890 . 92 MET C C 174.12 0.020 1 891 . 92 MET HA H 4.80 0.005 1 892 . 92 MET HB2 H 2.47 0.005 2 893 . 93 LEU N N 117.69 0.005 1 894 . 93 LEU H H 7.40 0.005 1 895 . 93 LEU CA C 59.87 0.020 1 896 . 93 LEU CB C 40.72 0.020 1 897 . 93 LEU CG C 27.20 0.020 1 898 . 93 LEU CD1 C 24.00 0.020 2 899 . 93 LEU C C 178.13 0.020 1 900 . 93 LEU HA H 3.83 0.005 1 901 . 93 LEU HB2 H 1.83 0.005 2 902 . 93 LEU HG H 1.59 0.005 1 903 . 93 LEU HD1 H 0.94 0.005 2 904 . 93 LEU CD2 C 21.00 0.020 2 905 . 94 GLU N N 120.97 0.005 1 906 . 94 GLU H H 8.78 0.005 1 907 . 94 GLU CA C 60.16 0.020 1 908 . 94 GLU CB C 29.71 0.020 1 909 . 94 GLU CG C 36.16 0.020 1 910 . 94 GLU C C 176.74 0.020 1 911 . 94 GLU HA H 4.07 0.005 1 912 . 94 GLU HG2 H 2.30 0.005 2 913 . 95 GLU N N 121.63 0.005 1 914 . 95 GLU H H 9.19 0.005 1 915 . 95 GLU CA C 61.28 0.020 1 916 . 95 GLU CB C 27.88 0.020 1 917 . 95 GLU CG C 37.18 0.020 1 918 . 95 GLU C C 175.97 0.020 1 919 . 95 GLU HA H 3.91 0.005 1 920 . 95 GLU HG2 H 2.52 0.005 2 921 . 96 ALA N N 119.00 0.005 1 922 . 96 ALA H H 8.02 0.005 1 923 . 96 ALA CA C 55.83 0.020 1 924 . 96 ALA CB C 16.55 0.020 1 925 . 96 ALA C C 176.40 0.020 1 926 . 96 ALA HA H 3.92 0.005 1 927 . 96 ALA HB H 1.55 0.005 1 928 . 97 ALA N N 118.34 0.005 1 929 . 97 ALA H H 7.87 0.005 1 930 . 97 ALA CA C 55.29 0.020 1 931 . 97 ALA CB C 16.55 0.020 1 932 . 97 ALA C C 177.80 0.020 1 933 . 97 ALA HA H 4.10 0.005 1 934 . 97 ALA HB H 1.50 0.005 1 935 . 98 ARG N N 117.69 0.005 1 936 . 98 ARG H H 7.85 0.005 1 937 . 98 ARG CA C 59.87 0.020 1 938 . 98 ARG CB C 29.91 0.020 1 939 . 98 ARG CG C 26.87 0.020 1 940 . 98 ARG CD C 44.10 0.020 1 941 . 98 ARG C C 176.60 0.020 1 942 . 98 ARG HA H 3.92 0.005 1 943 . 98 ARG HB2 H 1.94 0.005 2 944 . 98 ARG HG2 H 1.57 0.005 2 945 . 98 ARG HD2 H 3.20 0.005 2 946 . 98 ARG HE H 8.00 0.005 1 947 . 98 ARG HH11 H 6.90 0.005 1 948 . 98 ARG HH12 H 6.90 0.005 1 949 . 98 ARG HH21 H 6.90 0.005 1 950 . 98 ARG HH22 H 6.90 0.005 1 951 . 98 ARG NE N 85.00 0.005 1 952 . 98 ARG NH1 N 73.00 0.005 1 953 . 98 ARG NH2 N 73.00 0.005 1 954 . 99 LEU N N 119.66 0.005 1 955 . 99 LEU H H 7.70 0.005 1 956 . 99 LEU CA C 57.68 0.020 1 957 . 99 LEU CB C 41.32 0.020 1 958 . 99 LEU CG C 26.66 0.020 1 959 . 99 LEU CD1 C 23.37 0.020 2 960 . 99 LEU C C 175.97 0.020 1 961 . 99 LEU HA H 3.88 0.005 1 962 . 99 LEU HB2 H 1.25 0.005 2 963 . 99 LEU HG H 0.31 0.005 1 964 . 99 LEU HD1 H 0.10 0.005 2 965 . 100 GLN N N 117.69 0.005 1 966 . 100 GLN H H 8.14 0.005 1 967 . 100 GLN CA C 58.91 0.020 1 968 . 100 GLN CB C 33.79 0.020 1 969 . 100 GLN CG C 28.73 0.020 1 970 . 100 GLN C C 174.50 0.020 1 971 . 100 GLN HA H 4.01 0.005 1 972 . 100 GLN HB2 H 2.45 0.005 2 973 . 100 GLN HE21 H 6.80 0.005 2 974 . 100 GLN HE22 H 7.50 0.005 2 975 . 100 GLN CD C 178.00 0.020 1 976 . 100 GLN NE2 N 111.00 0.005 2 977 . 101 ARG N N 115.72 0.005 1 978 . 101 ARG H H 7.48 0.005 1 979 . 101 ARG CA C 57.24 0.020 1 980 . 101 ARG CB C 30.23 0.020 1 981 . 101 ARG CG C 26.35 0.020 1 982 . 101 ARG CD C 43.76 0.020 1 983 . 101 ARG C C 173.78 0.020 1 984 . 101 ARG HA H 4.26 0.005 1 985 . 101 ARG HB2 H 1.82 0.005 2 986 . 101 ARG HG2 H 1.71 0.005 2 987 . 101 ARG HD2 H 3.23 0.005 2 988 . 101 ARG HE H 8.00 0.005 1 989 . 101 ARG HH11 H 6.90 0.005 1 990 . 101 ARG HH12 H 6.90 0.005 1 991 . 101 ARG HH21 H 6.90 0.005 1 992 . 101 ARG HH22 H 6.90 0.005 1 993 . 101 ARG NE N 85.00 0.005 1 994 . 101 ARG NH1 N 73.00 0.005 1 995 . 101 ARG NH2 N 73.00 0.005 1 996 . 102 ALA N N 122.93 0.005 1 997 . 102 ALA H H 7.65 0.005 1 998 . 102 ALA CA C 53.60 0.020 1 999 . 102 ALA CB C 17.58 0.020 1 1000 . 102 ALA C C 173.90 0.020 1 1001 . 102 ALA HA H 4.25 0.005 1 1002 . 102 ALA HB H 1.48 0.005 1 1003 . 103 ALA N N 127.53 0.005 1 1004 . 103 ALA H H 7.70 0.005 1 1005 . 103 ALA CA C 54.51 0.020 1 1006 . 103 ALA HA H 4.08 0.005 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 3 4 '8,9' '31,32' '36,37' '144,145,146' '150,151,152' '213,214,215' '219,220,221' '287,288' '292,293' '327,328,329' '333,334,335' '340,341,342' '346,347,348' '365,366,367' '384,385,386' '390,391' '429,430' '520,521' '658,659,660' '664,665' 371 525 stop_ save_ ######################## # Coupling constants # ######################## save_cc_set_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label N15-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name ASC2 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 LEU H 3 LEU HA 3.1 . . 1.0 2 3JHNHA 9 GLU H 9 GLU HA 6.9 . . 1.0 3 3JHNHA 10 ALA H 10 ALA HA 5.7 . . 1.0 4 3JHNHA 11 GLN H 11 GLN HA 5.9 . . 1.0 5 3JHNHA 13 ARG H 13 ARG HA 6.1 . . 1.0 6 3JHNHA 17 THR H 17 THR HA 7.6 . . 1.0 7 3JHNHA 19 ARG H 19 ARG HA 3.9 . . 1.0 8 3JHNHA 21 ALA H 21 ALA HA 5.9 . . 1.0 9 3JHNHA 23 LEU H 23 LEU HA 4.6 . . 1.0 10 3JHNHA 24 LYS H 24 LYS HA 4.9 . . 1.0 11 3JHNHA 25 VAL H 25 VAL HA 4.7 . . 1.0 12 3JHNHA 26 LEU H 26 LEU HA 4.5 . . 1.0 13 3JHNHA 27 GLU H 27 GLU HA 4.5 . . 1.0 14 3JHNHA 28 ASN H 28 ASN HA 7.9 . . 1.0 15 3JHNHA 29 LEU H 29 LEU HA 7.2 . . 1.0 16 3JHNHA 30 THR H 30 THR HA 6.4 . . 1.0 17 3JHNHA 33 GLU H 33 GLU HA 4.9 . . 1.0 18 3JHNHA 34 LEU H 34 LEU HA 4.4 . . 1.0 19 3JHNHA 35 LYS H 35 LYS HA 4.5 . . 1.0 20 3JHNHA 36 LYS H 36 LYS HA 5.2 . . 1.0 21 3JHNHA 37 PHE H 37 PHE HA 3.8 . . 1.0 22 3JHNHA 38 LYS H 38 LYS HA 3.4 . . 1.0 23 3JHNHA 39 MET H 39 MET HA 4.6 . . 1.0 24 3JHNHA 40 LYS H 40 LYS HA 6.5 . . 1.0 25 3JHNHA 41 LEU H 41 LEU HA 3.9 . . 1.0 26 3JHNHA 43 THR H 43 THR HA 5.9 . . 1.0 27 3JHNHA 44 VAL H 44 VAL HA 6.8 . . 1.0 28 3JHNHA 46 LEU H 46 LEU HA 4.9 . . 1.0 29 3JHNHA 47 ARG H 47 ARG HA 5.3 . . 1.0 30 3JHNHA 50 PHE H 50 PHE HA 7.3 . . 1.0 31 3JHNHA 51 GLU H 51 GLU HA 5.9 . . 1.0 32 3JHNHA 52 ARG H 52 ARG HA 6.2 . . 1.0 33 3JHNHA 53 ILE H 53 ILE HA 6.8 . . 1.0 34 3JHNHA 55 ARG H 55 ARG HA 3.7 . . 1.0 35 3JHNHA 57 ALA H 57 ALA HA 6.8 . . 1.0 36 3JHNHA 60 GLN H 60 GLN HA 6.0 . . 1.0 37 3JHNHA 61 LEU H 61 LEU HA 5.5 . . 1.0 38 3JHNHA 62 ASP H 62 ASP HA 6.3 . . 1.0 39 3JHNHA 63 ILE H 63 ILE HA 3.0 . . 1.0 40 3JHNHA 64 VAL H 64 VAL HA 5.5 . . 1.0 41 3JHNHA 65 ASP H 65 ASP HA 5.3 . . 1.0 42 3JHNHA 66 LEU H 66 LEU HA 5.0 . . 1.0 43 3JHNHA 67 THR H 67 THR HA 2.8 . . 1.0 44 3JHNHA 68 ASP H 68 ASP HA 5.8 . . 1.0 45 3JHNHA 69 LYS H 69 LYS HA 5.4 . . 1.0 46 3JHNHA 70 LEU H 70 LEU HA 3.8 . . 1.0 47 3JHNHA 71 VAL H 71 VAL HA 4.5 . . 1.0 48 3JHNHA 73 SER H 73 SER HA 5.9 . . 1.0 49 3JHNHA 74 TYR H 74 TYR HA 4.1 . . 1.0 50 3JHNHA 75 TYR H 75 TYR HA 5.2 . . 1.0 51 3JHNHA 77 ASP H 77 ASP HA 4.7 . . 1.0 52 3JHNHA 78 TYR H 78 TYR HA 5.4 . . 1.0 53 3JHNHA 79 ALA H 79 ALA HA 2.6 . . 1.0 54 3JHNHA 80 ALA H 80 ALA HA 4.9 . . 1.0 55 3JHNHA 83 VAL H 83 VAL HA 6.0 . . 1.0 56 3JHNHA 84 VAL H 84 VAL HA 2.9 . . 1.0 57 3JHNHA 85 ALA H 85 ALA HA 4.4 . . 1.0 58 3JHNHA 86 VAL H 86 VAL HA 3.5 . . 1.0 59 3JHNHA 87 LEU H 87 LEU HA 3.5 . . 1.0 60 3JHNHA 88 ARG H 88 ARG HA 4.2 . . 1.0 61 3JHNHA 89 ASP H 89 ASP HA 4.9 . . 1.0 62 3JHNHA 90 MET H 90 MET HA 5.8 . . 1.0 63 3JHNHA 91 ARG H 91 ARG HA 6.7 . . 1.0 64 3JHNHA 92 MET H 92 MET HA 3.8 . . 1.0 65 3JHNHA 93 LEU H 93 LEU HA 4.8 . . 1.0 66 3JHNHA 95 GLU H 95 GLU HA 6.6 . . 1.0 67 3JHNHA 96 ALA H 96 ALA HA 5.2 . . 1.0 68 3JHNHA 98 ARG H 98 ARG HA 4.0 . . 1.0 69 3JHNHA 100 GLN H 100 GLN HA 3.9 . . 1.0 70 3JHNHA 101 ARG H 101 ARG HA 4.8 . . 1.0 71 3JHNHA 102 ALA H 102 ALA HA 6.7 . . 1.0 72 3JHNHA 103 ALA H 103 ALA HA 7.3 . . 1.0 stop_ save_