data_5047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the LCCL Domain and its Implications for DFNA9 Deafness Disorder ; _BMRB_accession_number 5047 _BMRB_flat_file_name bmr5047.str _Entry_type original _Submission_date 2001-06-06 _Accession_date 2001-06-06 _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 Liepinsh Edvards . . 2 Trexler Maria . . 3 Kaikkonen Andrei . . 4 Weigelt Johan . . 5 Banyai Laszlo . . 6 Patthy Laszlo . . 7 Otting Gottfried . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 565 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-11-14 original BMRB . stop_ _Original_release_date 2001-06-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of the LCCL Domain and its Implications for DFNA9 Deafness Disorder ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11574466 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liepinsh Edvards . . 2 Trexler Maria . . 3 Kaikkonen Andrei . . 4 Weigelt Johan . . 5 Banyai Laszlo . . 6 Patthy Laszlo . . 7 Otting Gottfried . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'EMBO Journal' _Journal_volume 20 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5347 _Page_last 5353 _Year 2001 _Details . loop_ _Keyword 'LCCL domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_LCCL_domain _Saveframe_category molecular_system _Mol_system_name 'LCCL module of human coch-5b2 protein' _Abbreviation_common 'LCCL domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LCCL domain 1' $LCCL_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LCCL_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human coch-5h2 protein' _Abbreviation_common 'human cochlear protein' _Molecular_mass 10467 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; TAPIAITCFTRGLDIRKEKA DVLCPGGCPLEEFSVYGNIV YASVSSICGAAVHRGVISNS GGPVRVYSLPGRENYSSVDA NGIQSQMLSRWSASFTVTLE ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ALA 3 PRO 4 ILE 5 ALA 6 ILE 7 THR 8 CYS 9 PHE 10 THR 11 ARG 12 GLY 13 LEU 14 ASP 15 ILE 16 ARG 17 LYS 18 GLU 19 LYS 20 ALA 21 ASP 22 VAL 23 LEU 24 CYS 25 PRO 26 GLY 27 GLY 28 CYS 29 PRO 30 LEU 31 GLU 32 GLU 33 PHE 34 SER 35 VAL 36 TYR 37 GLY 38 ASN 39 ILE 40 VAL 41 TYR 42 ALA 43 SER 44 VAL 45 SER 46 SER 47 ILE 48 CYS 49 GLY 50 ALA 51 ALA 52 VAL 53 HIS 54 ARG 55 GLY 56 VAL 57 ILE 58 SER 59 ASN 60 SER 61 GLY 62 GLY 63 PRO 64 VAL 65 ARG 66 VAL 67 TYR 68 SER 69 LEU 70 PRO 71 GLY 72 ARG 73 GLU 74 ASN 75 TYR 76 SER 77 SER 78 VAL 79 ASP 80 ALA 81 ASN 82 GLY 83 ILE 84 GLN 85 SER 86 GLN 87 MET 88 LEU 89 SER 90 ARG 91 TRP 92 SER 93 ALA 94 SER 95 PHE 96 THR 97 VAL 98 THR 99 LEU 100 GLU 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 1JBI 'Nmr Structure Of The Lccl Domain' 99.00 100 100.00 100.00 6.33e-51 DBJ BAF85413 'unnamed protein product [Homo sapiens]' 97.00 550 100.00 100.00 8.48e-51 GenBank AAC39545 'Coch-5B2 gene product [Homo sapiens]' 97.00 550 100.00 100.00 8.48e-51 GenBank AAH07230 'COCH protein [Homo sapiens]' 97.00 494 100.00 100.00 7.61e-51 GenBank AAQ89259 'COCH [Homo sapiens]' 97.00 550 100.00 100.00 8.48e-51 GenBank AAW82432 'coagulation factor C homolog, cochlin (Limulus polyphemus) [Homo sapiens]' 97.00 550 100.00 100.00 8.48e-51 GenBank EAW65963 'coagulation factor C homolog, cochlin (Limulus polyphemus), isoform CRA_a [Homo sapiens]' 97.00 550 100.00 100.00 8.48e-51 REF NP_004077 'coagulation factor C homolog, cochlin precursor [Homo sapiens]' 97.00 550 100.00 100.00 8.48e-51 REF XP_001114738 'PREDICTED: similar to coagulation factor C homolog, cochlin precursor isoform 1 [Macaca mulatta]' 97.00 509 100.00 100.00 6.23e-51 REF XP_001114756 'PREDICTED: similar to coagulation factor C homolog, cochlin precursor isoform 2 [Macaca mulatta]' 97.00 494 100.00 100.00 7.54e-51 REF XP_001114785 'PREDICTED: similar to coagulation factor C homolog, cochlin precursor isoform 3 [Macaca mulatta]' 97.00 550 100.00 100.00 7.73e-51 REF XP_001114797 'PREDICTED: similar to coagulation factor C homolog, cochlin precursor isoform 4 [Macaca mulatta]' 97.00 550 100.00 100.00 7.73e-51 SWISS-PROT O43405 'Cochlin precursor (COCH-5B2)' 97.00 550 100.00 100.00 8.48e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LCCL_monomer 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_type _Vector_name $LCCL_monomer 'recombinant technology' E.coli Escherichia coli JM-109 plasmid pmed23 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 $LCCL_monomer 1.0 mM . NaCl 0.1 M . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LCCL_monomer 3.0 mg/mL '[U-95% 15N]' NaCl 0.1 M . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LCCL_monomer 3.3 mg/mL '[U-95% 15N]' NaCl 0.1 M . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version . loop_ _Task 'spectral processing' stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version . loop_ _Task 'spectral processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label . save_ save_2D_1H-1H_HOHAHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H HOHAHA' _Sample_label . save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_ROESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label . save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _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 'ionic strength' 0.1 . M pH 4.9 0.2 n/a temperature 301 1 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 H 1 'methyl protons' ppm 0.00 internal direct cylindrical . . 1.0 DSS N 15 'methyl protons' ppm 0.00 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H DQF-COSY' '2D 1H-1H HOHAHA' '2D 1H-1H NOESY' '2D 1H-1H ROESY' '2D 1H-15N HSQC' '3D 1H-1H-15N TOCSY' '3D 1H-1H-15N NOESY' stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'LCCL domain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 THR HA H 3.836 0.020 1 2 . 1 THR HB H 4.122 0.020 1 3 . 1 THR HG2 H 1.328 0.020 1 4 . 2 ALA N N 128.900 0.100 1 5 . 2 ALA H H 8.763 0.020 1 6 . 2 ALA HA H 4.641 0.020 1 7 . 2 ALA HB H 1.374 0.020 1 8 . 3 PRO HA H 4.281 0.020 1 9 . 3 PRO HB2 H 1.463 0.020 1 10 . 3 PRO HB3 H 1.863 0.020 1 11 . 3 PRO HG2 H 1.913 0.020 1 12 . 3 PRO HG3 H 1.913 0.020 1 13 . 3 PRO HD2 H 3.612 0.020 2 14 . 3 PRO HD3 H 3.765 0.020 2 15 . 4 ILE N N 121.300 0.100 1 16 . 4 ILE H H 8.242 0.020 1 17 . 4 ILE HA H 4.076 0.020 1 18 . 4 ILE HB H 1.781 0.020 1 19 . 4 ILE HG2 H 0.883 0.020 1 20 . 4 ILE HG12 H 1.178 0.020 1 21 . 4 ILE HG13 H 1.746 0.020 1 22 . 4 ILE HD1 H 0.858 0.020 1 23 . 5 ALA N N 131.400 0.100 1 24 . 5 ALA H H 8.744 0.020 1 25 . 5 ALA HA H 4.574 0.020 1 26 . 5 ALA HB H 1.430 0.020 1 27 . 6 ILE N N 118.300 0.100 1 28 . 6 ILE H H 7.737 0.020 1 29 . 6 ILE HA H 4.910 0.020 1 30 . 6 ILE HB H 2.316 0.020 1 31 . 6 ILE HG2 H 0.909 0.020 1 32 . 6 ILE HG13 H 0.854 0.020 1 33 . 6 ILE HG12 H 1.423 0.020 1 34 . 6 ILE HD1 H 0.828 0.020 1 35 . 7 THR N N 108.100 0.100 1 36 . 7 THR H H 8.279 0.020 1 37 . 7 THR HA H 4.940 0.020 1 38 . 7 THR HB H 4.760 0.020 1 39 . 7 THR HG2 H 1.209 0.020 1 40 . 7 THR HG1 H 5.101 0.020 1 41 . 8 CYS N N 115.200 0.100 1 42 . 8 CYS H H 8.605 0.020 1 43 . 8 CYS HA H 4.087 0.020 1 44 . 8 CYS HB2 H 2.033 0.020 1 45 . 8 CYS HB3 H 2.635 0.020 1 46 . 9 PHE N N 113.700 0.100 1 47 . 9 PHE H H 8.008 0.020 1 48 . 9 PHE HA H 4.706 0.020 1 49 . 9 PHE HB3 H 2.891 0.020 1 50 . 9 PHE HB2 H 3.283 0.020 1 51 . 9 PHE HD1 H 7.268 0.020 1 52 . 9 PHE HD2 H 7.268 0.020 1 53 . 9 PHE HE1 H 7.353 0.020 1 54 . 9 PHE HE2 H 7.353 0.020 1 55 . 9 PHE HZ H 7.304 0.020 1 56 . 10 THR N N 117.400 0.100 1 57 . 10 THR H H 7.357 0.020 1 58 . 10 THR HA H 3.948 0.020 1 59 . 10 THR HB H 3.943 0.020 1 60 . 10 THR HG2 H 1.401 0.020 1 61 . 10 THR HG1 H 6.027 0.020 1 62 . 11 ARG N N 130.500 0.100 1 63 . 11 ARG H H 10.007 0.020 1 64 . 11 ARG HA H 5.301 0.020 1 65 . 11 ARG HB2 H 1.639 0.020 1 66 . 11 ARG HB3 H 2.155 0.020 1 67 . 11 ARG HG3 H 1.713 0.020 1 68 . 11 ARG HG2 H 2.114 0.020 1 69 . 11 ARG HD2 H 3.033 0.020 2 70 . 11 ARG HD3 H 3.456 0.020 2 71 . 11 ARG NE N 85.200 0.100 1 72 . 11 ARG HE H 7.751 0.020 1 73 . 12 GLY N N 110.700 0.100 1 74 . 12 GLY H H 7.949 0.020 1 75 . 12 GLY HA2 H 3.149 0.020 1 76 . 12 GLY HA3 H 3.583 0.020 1 77 . 13 LEU N N 114.800 0.100 1 78 . 13 LEU H H 7.734 0.020 1 79 . 13 LEU HA H 4.343 0.020 1 80 . 13 LEU HB2 H 1.638 0.020 1 81 . 13 LEU HB3 H 1.842 0.020 1 82 . 13 LEU HG H 1.540 0.020 1 83 . 13 LEU HD1 H 0.851 0.020 1 84 . 13 LEU HD2 H 1.028 0.020 1 85 . 14 ASP N N 118.000 0.100 1 86 . 14 ASP H H 7.756 0.020 1 87 . 14 ASP HA H 4.621 0.020 1 88 . 14 ASP HB3 H 2.877 0.020 1 89 . 14 ASP HB2 H 3.039 0.020 1 90 . 15 ILE N N 119.500 0.100 1 91 . 15 ILE H H 7.252 0.020 1 92 . 15 ILE HA H 4.195 0.020 1 93 . 15 ILE HB H 1.938 0.020 1 94 . 15 ILE HG2 H 0.704 0.020 1 95 . 15 ILE HG12 H 1.101 0.020 1 96 . 15 ILE HG13 H 1.276 0.020 1 97 . 15 ILE HD1 H 0.579 0.020 1 98 . 16 ARG N N 121.800 0.100 1 99 . 16 ARG H H 8.416 0.020 1 100 . 16 ARG HA H 4.301 0.020 1 101 . 16 ARG HB2 H 1.704 0.020 1 102 . 16 ARG HB3 H 1.930 0.020 1 103 . 16 ARG HG2 H 1.542 0.020 1 104 . 16 ARG HG3 H 1.593 0.020 1 105 . 16 ARG HD2 H 3.200 0.020 1 106 . 16 ARG HD3 H 3.200 0.020 1 107 . 16 ARG NE N 85.400 0.100 1 108 . 16 ARG HE H 7.172 0.020 1 109 . 17 LYS N N 118.300 0.100 1 110 . 17 LYS H H 7.264 0.020 1 111 . 17 LYS HA H 4.526 0.020 1 112 . 17 LYS HB2 H 1.408 0.020 1 113 . 17 LYS HB3 H 1.859 0.020 1 114 . 17 LYS HG2 H 1.410 0.020 1 115 . 17 LYS HG3 H 1.410 0.020 1 116 . 17 LYS HD2 H 1.681 0.020 2 117 . 17 LYS HD3 H 1.763 0.020 2 118 . 17 LYS HE2 H 3.033 0.020 1 119 . 17 LYS HE3 H 3.086 0.020 1 120 . 18 GLU N N 122.400 0.100 1 121 . 18 GLU H H 8.874 0.020 1 122 . 18 GLU HA H 4.177 0.020 1 123 . 18 GLU HB3 H 2.114 0.020 1 124 . 18 GLU HB2 H 2.164 0.020 1 125 . 18 GLU HG2 H 2.391 0.020 2 126 . 18 GLU HG3 H 2.444 0.020 2 127 . 19 LYS N N 117.400 0.100 1 128 . 19 LYS H H 7.481 0.020 1 129 . 19 LYS HA H 5.050 0.020 1 130 . 19 LYS HB3 H 1.595 0.020 1 131 . 19 LYS HB2 H 1.650 0.020 1 132 . 19 LYS HG2 H 1.135 0.020 1 133 . 19 LYS HG3 H 1.135 0.020 1 134 . 19 LYS HD2 H 1.621 0.020 1 135 . 19 LYS HD3 H 1.621 0.020 1 136 . 19 LYS HE2 H 2.905 0.020 1 137 . 19 LYS HE3 H 2.905 0.020 1 138 . 20 ALA N N 124.400 0.100 1 139 . 20 ALA H H 8.646 0.020 1 140 . 20 ALA HA H 4.536 0.020 1 141 . 20 ALA HB H 1.092 0.020 1 142 . 21 ASP N N 122.000 0.100 1 143 . 21 ASP H H 8.250 0.020 1 144 . 21 ASP HA H 5.420 0.020 1 145 . 21 ASP HB2 H 2.455 0.020 1 146 . 21 ASP HB3 H 2.594 0.020 1 147 . 22 VAL N N 116.500 0.100 1 148 . 22 VAL H H 9.160 0.020 1 149 . 22 VAL HA H 5.403 0.020 1 150 . 22 VAL HB H 2.124 0.020 1 151 . 22 VAL HG1 H 0.697 0.020 1 152 . 22 VAL HG2 H 0.697 0.020 1 153 . 23 LEU N N 122.500 0.100 1 154 . 23 LEU H H 8.623 0.020 1 155 . 23 LEU HA H 4.607 0.020 1 156 . 23 LEU HB3 H 1.064 0.020 1 157 . 23 LEU HB2 H 1.553 0.020 1 158 . 23 LEU HG H 1.166 0.020 1 159 . 23 LEU HD1 H 0.731 0.020 1 160 . 23 LEU HD2 H 0.789 0.020 1 161 . 24 CYS N N 126.100 0.100 1 162 . 24 CYS H H 8.550 0.020 1 163 . 24 CYS HA H 4.741 0.020 1 164 . 24 CYS HB3 H 3.000 0.020 1 165 . 24 CYS HB2 H 3.073 0.020 1 166 . 25 PRO HA H 4.582 0.020 1 167 . 25 PRO HB3 H 2.102 0.020 1 168 . 25 PRO HB2 H 2.319 0.020 1 169 . 25 PRO HG2 H 2.025 0.020 1 170 . 25 PRO HG3 H 2.110 0.020 1 171 . 25 PRO HD2 H 3.693 0.020 1 172 . 25 PRO HD3 H 3.923 0.020 1 173 . 26 GLY N N 104.800 0.100 1 174 . 26 GLY H H 8.263 0.020 1 175 . 26 GLY HA2 H 3.514 0.020 1 176 . 26 GLY HA3 H 4.164 0.020 1 177 . 27 GLY N N 106.200 0.100 1 178 . 27 GLY H H 8.134 0.020 1 179 . 27 GLY HA3 H 3.672 0.020 1 180 . 27 GLY HA2 H 3.906 0.020 1 181 . 28 CYS N N 121.800 0.100 1 182 . 28 CYS H H 8.706 0.020 1 183 . 28 CYS HA H 4.441 0.020 1 184 . 28 CYS HB2 H 2.378 0.020 1 185 . 28 CYS HB3 H 2.747 0.020 1 186 . 29 PRO HA H 4.365 0.020 1 187 . 29 PRO HB2 H 1.696 0.020 1 188 . 29 PRO HB3 H 2.198 0.020 1 189 . 29 PRO HG2 H 1.946 0.020 1 190 . 29 PRO HG3 H 1.946 0.020 1 191 . 29 PRO HD2 H 3.360 0.020 1 192 . 29 PRO HD3 H 3.894 0.020 1 193 . 30 LEU N N 129.000 0.100 1 194 . 30 LEU H H 8.515 0.020 1 195 . 30 LEU HA H 3.915 0.020 1 196 . 30 LEU HB3 H 1.589 0.020 1 197 . 30 LEU HB2 H 1.772 0.020 1 198 . 30 LEU HG H 1.902 0.020 1 199 . 30 LEU HD1 H 1.082 0.020 1 200 . 30 LEU HD2 H 1.082 0.020 1 201 . 31 GLU N N 115.000 0.100 1 202 . 31 GLU H H 9.165 0.020 1 203 . 31 GLU HA H 4.246 0.020 1 204 . 31 GLU HB3 H 2.066 0.020 1 205 . 31 GLU HB2 H 2.123 0.020 1 206 . 31 GLU HG2 H 2.317 0.020 2 207 . 31 GLU HG3 H 2.435 0.020 2 208 . 32 GLU N N 115.900 0.100 1 209 . 32 GLU H H 7.314 0.020 1 210 . 32 GLU HA H 4.371 0.020 1 211 . 32 GLU HB2 H 1.745 0.020 2 212 . 32 GLU HB3 H 2.193 0.020 2 213 . 32 GLU HG2 H 2.320 0.020 1 214 . 32 GLU HG3 H 2.320 0.020 1 215 . 33 PHE N N 117.500 0.100 1 216 . 33 PHE H H 7.198 0.020 1 217 . 33 PHE HA H 4.866 0.020 1 218 . 33 PHE HB3 H 2.648 0.020 1 219 . 33 PHE HB2 H 3.170 0.020 1 220 . 33 PHE HD1 H 7.350 0.020 1 221 . 33 PHE HD2 H 7.350 0.020 1 222 . 33 PHE HE1 H 7.350 0.020 1 223 . 33 PHE HE2 H 7.350 0.020 1 224 . 33 PHE HZ H 7.037 0.020 1 225 . 34 SER N N 120.800 0.100 1 226 . 34 SER H H 8.936 0.020 1 227 . 34 SER HA H 4.425 0.020 1 228 . 34 SER HB2 H 3.829 0.020 1 229 . 34 SER HB3 H 3.958 0.020 1 230 . 35 VAL N N 126.400 0.100 1 231 . 35 VAL H H 8.314 0.020 1 232 . 35 VAL HA H 3.816 0.020 1 233 . 35 VAL HB H 1.294 0.020 1 234 . 35 VAL HG1 H 0.463 0.020 1 235 . 35 VAL HG2 H 0.511 0.020 1 236 . 36 TYR N N 126.600 0.100 1 237 . 36 TYR H H 8.464 0.020 1 238 . 36 TYR HA H 5.410 0.020 1 239 . 36 TYR HB2 H 2.229 0.020 1 240 . 36 TYR HB3 H 2.340 0.020 1 241 . 36 TYR HD1 H 6.670 0.020 1 242 . 36 TYR HD2 H 6.670 0.020 1 243 . 36 TYR HE1 H 6.465 0.020 1 244 . 36 TYR HE2 H 6.465 0.020 1 245 . 37 GLY N N 110.400 0.100 1 246 . 37 GLY H H 7.530 0.020 1 247 . 37 GLY HA2 H 4.522 0.020 1 248 . 37 GLY HA3 H 4.834 0.020 1 249 . 38 ASN N N 113.300 0.100 1 250 . 38 ASN H H 7.234 0.020 1 251 . 38 ASN HA H 4.532 0.020 1 252 . 38 ASN HB2 H 2.404 0.020 2 253 . 38 ASN HB3 H 2.504 0.020 2 254 . 38 ASN ND2 N 114.200 0.100 1 255 . 38 ASN HD22 H 7.023 0.020 1 256 . 38 ASN HD21 H 7.719 0.020 1 257 . 39 ILE N N 121.500 0.100 1 258 . 39 ILE H H 7.501 0.020 1 259 . 39 ILE HA H 2.953 0.020 1 260 . 39 ILE HB H 2.500 0.020 1 261 . 39 ILE HG2 H 0.867 0.020 1 262 . 39 ILE HG13 H 0.836 0.020 1 263 . 39 ILE HG12 H 1.445 0.020 1 264 . 39 ILE HD1 H 0.819 0.020 1 265 . 40 VAL N N 122.900 0.100 1 266 . 40 VAL H H 8.376 0.020 1 267 . 40 VAL HA H 4.010 0.020 1 268 . 40 VAL HB H 1.721 0.020 1 269 . 40 VAL HG1 H 0.820 0.020 1 270 . 40 VAL HG2 H 0.860 0.020 1 271 . 41 TYR N N 124.800 0.100 1 272 . 41 TYR H H 8.603 0.020 1 273 . 41 TYR HA H 4.898 0.020 1 274 . 41 TYR HB2 H 1.010 0.020 1 275 . 41 TYR HB3 H 2.367 0.020 1 276 . 41 TYR HD1 H 6.577 0.020 1 277 . 41 TYR HD2 H 6.469 0.020 1 278 . 41 TYR HE1 H 6.527 0.020 1 279 . 41 TYR HE2 H 6.489 0.020 1 280 . 41 TYR HH H 12.770 0.020 1 281 . 42 ALA N N 123.800 0.100 1 282 . 42 ALA H H 7.615 0.020 1 283 . 42 ALA HA H 4.106 0.020 1 284 . 42 ALA HB H 0.177 0.020 1 285 . 43 SER N N 118.900 0.100 1 286 . 43 SER H H 8.990 0.020 1 287 . 43 SER HA H 4.545 0.020 1 288 . 43 SER HB2 H 3.917 0.020 1 289 . 43 SER HB3 H 4.052 0.020 1 290 . 43 SER HG H 5.949 0.020 1 291 . 44 VAL N N 115.100 0.100 1 292 . 44 VAL H H 5.776 0.020 1 293 . 44 VAL HA H 4.041 0.020 1 294 . 44 VAL HB H 1.530 0.020 1 295 . 44 VAL HG1 H -0.291 0.020 1 296 . 44 VAL HG2 H 0.396 0.020 1 297 . 45 SER N N 121.000 0.100 1 298 . 45 SER H H 8.333 0.020 1 299 . 45 SER HA H 4.619 0.020 1 300 . 45 SER HB3 H 4.052 0.020 1 301 . 45 SER HB2 H 4.267 0.020 1 302 . 45 SER HG H 5.081 0.020 1 303 . 46 SER N N 115.900 0.100 1 304 . 46 SER H H 8.268 0.020 1 305 . 46 SER HA H 4.512 0.020 1 306 . 46 SER HB3 H 3.503 0.020 1 307 . 46 SER HB2 H 4.670 0.020 1 308 . 46 SER HG H 5.029 0.020 1 309 . 47 ILE N N 131.000 0.100 1 310 . 47 ILE H H 8.665 0.020 1 311 . 47 ILE HA H 3.456 0.020 1 312 . 47 ILE HB H 1.420 0.020 1 313 . 47 ILE HG2 H 0.407 0.020 1 314 . 47 ILE HG12 H -0.065 0.020 1 315 . 47 ILE HG13 H 1.135 0.020 1 316 . 47 ILE HD1 H 0.425 0.020 1 317 . 48 CYS N N 118.700 0.100 1 318 . 48 CYS H H 9.601 0.020 1 319 . 48 CYS HA H 4.183 0.020 1 320 . 48 CYS HB2 H 2.600 0.020 1 321 . 48 CYS HB3 H 3.245 0.020 1 322 . 49 GLY N N 109.700 0.100 1 323 . 49 GLY H H 8.210 0.020 1 324 . 49 GLY HA2 H 1.755 0.020 1 325 . 49 GLY HA3 H 2.046 0.020 1 326 . 50 ALA N N 125.700 0.100 1 327 . 50 ALA H H 7.809 0.020 1 328 . 50 ALA HA H 3.210 0.020 1 329 . 50 ALA HB H 0.663 0.020 1 330 . 51 ALA N N 119.300 0.100 1 331 . 51 ALA H H 8.278 0.020 1 332 . 51 ALA HA H 3.929 0.020 1 333 . 51 ALA HB H 1.400 0.020 1 334 . 52 VAL N N 121.300 0.100 1 335 . 52 VAL H H 7.964 0.020 1 336 . 52 VAL HA H 4.018 0.020 1 337 . 52 VAL HB H 1.796 0.020 1 338 . 52 VAL HG2 H 0.811 0.020 1 339 . 52 VAL HG1 H 0.990 0.020 1 340 . 53 HIS N N 123.800 0.100 1 341 . 53 HIS H H 8.586 0.020 1 342 . 53 HIS HA H 3.943 0.020 1 343 . 53 HIS HB2 H 2.973 0.020 1 344 . 53 HIS HB3 H 3.339 0.020 1 345 . 53 HIS HD2 H 7.688 0.020 1 346 . 53 HIS HE1 H 8.152 0.020 1 347 . 53 HIS NE2 N 165.100 0.100 1 348 . 53 HIS HE2 H 11.346 0.020 1 349 . 54 ARG N N 117.300 0.100 1 350 . 54 ARG H H 9.043 0.020 1 351 . 54 ARG HA H 4.211 0.020 1 352 . 54 ARG HB3 H 1.890 0.020 1 353 . 54 ARG HB2 H 2.582 0.020 1 354 . 54 ARG HG3 H 1.956 0.020 1 355 . 54 ARG HG2 H 2.102 0.020 1 356 . 54 ARG HD3 H 3.378 0.020 1 357 . 54 ARG HD2 H 3.621 0.020 1 358 . 54 ARG NE N 85.400 0.100 1 359 . 54 ARG HE H 7.537 0.020 1 360 . 55 GLY N N 106.300 0.100 1 361 . 55 GLY H H 7.805 0.020 1 362 . 55 GLY HA2 H 3.919 0.020 1 363 . 55 GLY HA3 H 4.214 0.020 1 364 . 56 VAL N N 118.500 0.100 1 365 . 56 VAL H H 7.983 0.020 1 366 . 56 VAL HA H 3.865 0.020 1 367 . 56 VAL HB H 2.021 0.020 1 368 . 56 VAL HG2 H 0.947 0.020 1 369 . 56 VAL HG1 H 0.992 0.020 1 370 . 57 ILE N N 108.900 0.100 1 371 . 57 ILE H H 6.859 0.020 1 372 . 57 ILE HA H 4.520 0.020 1 373 . 57 ILE HB H 1.817 0.020 1 374 . 57 ILE HG2 H 0.608 0.020 1 375 . 57 ILE HG12 H 0.411 0.020 1 376 . 57 ILE HG13 H 1.128 0.020 1 377 . 57 ILE HD1 H 0.692 0.020 1 378 . 58 SER N N 116.700 0.100 1 379 . 58 SER H H 8.730 0.020 1 380 . 58 SER HA H 4.741 0.020 1 381 . 58 SER HB2 H 3.942 0.020 1 382 . 58 SER HB3 H 4.257 0.020 1 383 . 59 ASN N N 117.500 0.100 1 384 . 59 ASN H H 9.026 0.020 1 385 . 59 ASN HA H 4.655 0.020 1 386 . 59 ASN HB2 H 2.888 0.020 1 387 . 59 ASN HB3 H 2.924 0.020 1 388 . 59 ASN ND2 N 111.200 0.100 1 389 . 59 ASN HD22 H 7.247 0.020 1 390 . 59 ASN HD21 H 7.477 0.020 1 391 . 60 SER N N 114.700 0.100 1 392 . 60 SER H H 8.263 0.020 1 393 . 60 SER HA H 4.512 0.020 1 394 . 60 SER HB2 H 3.898 0.020 2 395 . 60 SER HB3 H 3.932 0.020 2 396 . 61 GLY N N 109.000 0.100 1 397 . 61 GLY H H 7.979 0.020 1 398 . 61 GLY HA2 H 3.350 0.020 1 399 . 61 GLY HA3 H 3.929 0.020 1 400 . 62 GLY N N 107.400 0.100 1 401 . 62 GLY H H 8.263 0.020 1 402 . 62 GLY HA2 H 3.811 0.020 1 403 . 62 GLY HA3 H 4.769 0.020 1 404 . 63 PRO HA H 5.288 0.020 1 405 . 63 PRO HB2 H 1.915 0.020 1 406 . 63 PRO HB3 H 2.023 0.020 1 407 . 63 PRO HG3 H 1.984 0.020 1 408 . 63 PRO HG2 H 2.170 0.020 1 409 . 63 PRO HD3 H 3.496 0.020 1 410 . 63 PRO HD2 H 3.705 0.020 1 411 . 64 VAL N N 118.900 0.100 1 412 . 64 VAL H H 8.774 0.020 1 413 . 64 VAL HA H 4.294 0.020 1 414 . 64 VAL HB H 1.818 0.020 1 415 . 64 VAL HG2 H 0.682 0.020 1 416 . 64 VAL HG1 H 0.771 0.020 1 417 . 65 ARG N N 126.700 0.100 1 418 . 65 ARG H H 8.668 0.020 1 419 . 65 ARG HA H 5.180 0.020 1 420 . 65 ARG HB2 H 1.553 0.020 1 421 . 65 ARG HB3 H 1.735 0.020 1 422 . 65 ARG HG3 H 1.097 0.020 1 423 . 65 ARG HG2 H 1.149 0.020 1 424 . 65 ARG HD2 H 2.893 0.020 1 425 . 65 ARG HD3 H 2.893 0.020 1 426 . 65 ARG NE N 86.000 0.100 1 427 . 65 ARG HE H 8.235 0.020 1 428 . 66 VAL N N 125.600 0.100 1 429 . 66 VAL H H 8.980 0.020 1 430 . 66 VAL HA H 4.940 0.020 1 431 . 66 VAL HB H 1.785 0.020 1 432 . 66 VAL HG1 H 0.742 0.020 1 433 . 66 VAL HG2 H 0.742 0.020 1 434 . 67 TYR N N 124.500 0.100 1 435 . 67 TYR H H 8.542 0.020 1 436 . 67 TYR HA H 5.254 0.020 1 437 . 67 TYR HB2 H 2.895 0.020 1 438 . 67 TYR HB3 H 3.086 0.020 1 439 . 67 TYR HD1 H 7.137 0.020 1 440 . 67 TYR HD2 H 7.137 0.020 1 441 . 67 TYR HE1 H 6.825 0.020 1 442 . 67 TYR HE2 H 6.825 0.020 1 443 . 68 SER N N 118.600 0.100 1 444 . 68 SER H H 8.689 0.020 1 445 . 68 SER HA H 4.881 0.020 1 446 . 68 SER HB2 H 4.083 0.020 1 447 . 68 SER HB3 H 4.083 0.020 1 448 . 69 LEU N N 126.300 0.100 1 449 . 69 LEU H H 8.738 0.020 1 450 . 69 LEU HA H 5.081 0.020 1 451 . 69 LEU HB3 H 1.107 0.020 1 452 . 69 LEU HB2 H 1.696 0.020 1 453 . 69 LEU HG H 1.710 0.020 1 454 . 69 LEU HD1 H 0.906 0.020 1 455 . 69 LEU HD2 H 1.020 0.020 1 456 . 70 PRO HA H 4.741 0.020 1 457 . 70 PRO HB2 H 1.926 0.020 2 458 . 70 PRO HB3 H 2.557 0.020 2 459 . 70 PRO HG3 H 2.051 0.020 1 460 . 70 PRO HG2 H 2.115 0.020 1 461 . 70 PRO HD2 H 3.581 0.020 1 462 . 70 PRO HD3 H 3.903 0.020 1 463 . 71 GLY N N 111.700 0.100 1 464 . 71 GLY H H 8.812 0.020 1 465 . 71 GLY HA2 H 3.535 0.020 1 466 . 71 GLY HA3 H 3.959 0.020 1 467 . 72 ARG N N 117.700 0.100 1 468 . 72 ARG H H 7.607 0.020 1 469 . 72 ARG HA H 4.690 0.020 1 470 . 72 ARG HB2 H 1.234 0.020 1 471 . 72 ARG HB3 H 1.755 0.020 1 472 . 72 ARG HG2 H 0.793 0.020 1 473 . 72 ARG HG3 H 1.358 0.020 1 474 . 72 ARG HD2 H 2.783 0.020 1 475 . 72 ARG HD3 H 2.889 0.020 1 476 . 72 ARG NE N 84.600 0.100 1 477 . 72 ARG HE H 6.866 0.020 1 478 . 73 GLU N N 115.300 0.100 1 479 . 73 GLU H H 7.968 0.020 1 480 . 73 GLU HA H 4.627 0.020 1 481 . 73 GLU HB3 H 1.859 0.020 1 482 . 73 GLU HB2 H 2.081 0.020 1 483 . 73 GLU HG2 H 2.264 0.020 1 484 . 73 GLU HG3 H 2.264 0.020 1 485 . 74 ASN N N 114.300 0.100 1 486 . 74 ASN H H 8.141 0.020 1 487 . 74 ASN HA H 4.540 0.020 1 488 . 74 ASN HB2 H 2.748 0.020 1 489 . 74 ASN HB3 H 2.748 0.020 1 490 . 74 ASN ND2 N 114.500 0.100 1 491 . 74 ASN HD21 H 6.877 0.020 1 492 . 74 ASN HD22 H 7.592 0.020 1 493 . 75 TYR N N 119.600 0.100 1 494 . 75 TYR H H 8.520 0.020 1 495 . 75 TYR HA H 4.412 0.020 1 496 . 75 TYR HB3 H 2.682 0.020 1 497 . 75 TYR HB2 H 2.864 0.020 1 498 . 75 TYR HD1 H 7.165 0.020 1 499 . 75 TYR HD2 H 7.165 0.020 1 500 . 75 TYR HE1 H 6.202 0.020 1 501 . 75 TYR HE2 H 6.202 0.020 1 502 . 75 TYR HH H 8.475 0.020 1 503 . 76 SER N N 119.600 0.100 1 504 . 76 SER H H 8.003 0.020 1 505 . 76 SER HA H 4.368 0.020 1 506 . 76 SER HB2 H 3.596 0.020 1 507 . 76 SER HB3 H 3.829 0.020 1 508 . 77 SER N N 112.100 0.100 1 509 . 77 SER H H 7.987 0.020 1 510 . 77 SER HA H 4.464 0.020 1 511 . 77 SER HB2 H 3.656 0.020 1 512 . 77 SER HB3 H 3.753 0.020 1 513 . 78 VAL N N 128.300 0.100 1 514 . 78 VAL H H 8.871 0.020 1 515 . 78 VAL HA H 4.318 0.020 1 516 . 78 VAL HB H 1.701 0.020 1 517 . 78 VAL HG1 H 0.840 0.020 1 518 . 78 VAL HG2 H 0.887 0.020 1 519 . 79 ASP N N 133.600 0.100 1 520 . 79 ASP H H 9.342 0.020 1 521 . 79 ASP HA H 5.569 0.020 1 522 . 79 ASP HB2 H 2.774 0.020 1 523 . 79 ASP HB3 H 2.881 0.020 1 524 . 80 ALA N N 129.900 0.100 1 525 . 80 ALA H H 9.146 0.020 1 526 . 80 ALA HA H 4.416 0.020 1 527 . 80 ALA HB H 0.805 0.020 1 528 . 81 ASN N N 116.100 0.100 1 529 . 81 ASN H H 8.984 0.020 1 530 . 81 ASN HA H 4.159 0.020 1 531 . 81 ASN HB3 H 2.691 0.020 1 532 . 81 ASN HB2 H 2.873 0.020 1 533 . 81 ASN ND2 N 117.100 0.100 1 534 . 81 ASN HD22 H 7.066 0.020 1 535 . 81 ASN HD21 H 7.128 0.020 1 536 . 82 GLY N N 102.200 0.100 1 537 . 82 GLY H H 8.576 0.020 1 538 . 82 GLY HA2 H 3.583 0.020 1 539 . 82 GLY HA3 H 4.158 0.020 1 540 . 83 ILE N N 121.300 0.100 1 541 . 83 ILE H H 8.052 0.020 1 542 . 83 ILE HA H 4.237 0.020 1 543 . 83 ILE HB H 2.018 0.020 1 544 . 83 ILE HG2 H 0.742 0.020 1 545 . 83 ILE HG12 H 1.220 0.020 1 546 . 83 ILE HG13 H 1.661 0.020 1 547 . 83 ILE HD1 H 0.878 0.020 1 548 . 84 GLN N N 128.000 0.100 1 549 . 84 GLN H H 8.867 0.020 1 550 . 84 GLN HA H 4.686 0.020 1 551 . 84 GLN HB2 H 1.931 0.020 1 552 . 84 GLN HB3 H 2.127 0.020 1 553 . 84 GLN HG2 H 2.025 0.020 2 554 . 84 GLN HG3 H 2.240 0.020 2 555 . 84 GLN NE2 N 112.800 0.100 1 556 . 84 GLN HE22 H 6.752 0.020 1 557 . 84 GLN HE21 H 7.527 0.020 1 558 . 85 SER N N 126.000 0.100 1 559 . 85 SER H H 8.718 0.020 1 560 . 85 SER HA H 4.512 0.020 1 561 . 85 SER HB3 H 3.143 0.020 1 562 . 85 SER HB2 H 3.994 0.020 1 563 . 85 SER HG H 4.913 0.020 1 564 . 86 GLN N N 121.100 0.100 1 565 . 86 GLN H H 9.281 0.020 1 566 . 86 GLN HA H 4.617 0.020 1 567 . 86 GLN HB2 H 1.559 0.020 1 568 . 86 GLN HB3 H 1.559 0.020 1 569 . 86 GLN HG2 H 2.248 0.020 1 570 . 86 GLN HG3 H 2.248 0.020 1 571 . 86 GLN NE2 N 112.300 0.100 1 572 . 86 GLN HE22 H 6.856 0.020 1 573 . 86 GLN HE21 H 7.238 0.020 1 574 . 87 MET N N 118.400 0.100 1 575 . 87 MET H H 8.510 0.020 1 576 . 87 MET HA H 4.559 0.020 1 577 . 87 MET HB2 H 2.047 0.020 1 578 . 87 MET HB3 H 2.171 0.020 1 579 . 87 MET HG3 H 2.643 0.020 1 580 . 87 MET HG2 H 2.687 0.020 1 581 . 87 MET HE H 2.138 0.020 1 582 . 88 LEU N N 121.000 0.100 1 583 . 88 LEU H H 7.699 0.020 1 584 . 88 LEU HA H 4.643 0.020 1 585 . 88 LEU HB3 H 1.374 0.020 1 586 . 88 LEU HB2 H 1.626 0.020 1 587 . 88 LEU HG H 1.613 0.020 1 588 . 88 LEU HD1 H 0.006 0.020 1 589 . 88 LEU HD2 H 0.581 0.020 1 590 . 89 SER N N 122.500 0.100 1 591 . 89 SER H H 8.744 0.020 1 592 . 89 SER HA H 4.083 0.020 1 593 . 89 SER HB2 H 4.505 0.020 1 594 . 89 SER HB3 H 4.505 0.020 1 595 . 90 ARG N N 116.300 0.100 1 596 . 90 ARG H H 7.461 0.020 1 597 . 90 ARG HA H 5.031 0.020 1 598 . 90 ARG HB3 H 1.924 0.020 1 599 . 90 ARG HB2 H 2.040 0.020 1 600 . 90 ARG HG2 H 1.514 0.020 1 601 . 90 ARG HG3 H 1.514 0.020 1 602 . 90 ARG HD2 H 3.170 0.020 1 603 . 90 ARG HD3 H 3.170 0.020 1 604 . 90 ARG NE N 84.600 0.100 1 605 . 90 ARG HE H 7.423 0.020 1 606 . 91 TRP N N 121.600 0.100 1 607 . 91 TRP H H 8.428 0.020 1 608 . 91 TRP HA H 4.913 0.020 1 609 . 91 TRP HB2 H 3.438 0.020 1 610 . 91 TRP HB3 H 3.510 0.020 1 611 . 91 TRP HD1 H 8.316 0.020 1 612 . 91 TRP NE1 N 127.400 0.100 1 613 . 91 TRP HE1 H 9.347 0.020 1 614 . 91 TRP HE3 H 8.189 0.020 1 615 . 91 TRP HZ2 H 7.294 0.020 1 616 . 91 TRP HZ3 H 7.197 0.020 1 617 . 91 TRP HH2 H 7.288 0.020 1 618 . 92 SER N N 116.500 0.100 1 619 . 92 SER H H 6.440 0.020 1 620 . 92 SER HA H 4.182 0.020 1 621 . 92 SER HB2 H 3.548 0.020 1 622 . 92 SER HB3 H 3.852 0.020 1 623 . 93 ALA N N 121.300 0.100 1 624 . 93 ALA H H 7.611 0.020 1 625 . 93 ALA HA H 4.710 0.020 1 626 . 93 ALA HB H 1.690 0.020 1 627 . 94 SER N N 114.900 0.100 1 628 . 94 SER H H 8.433 0.020 1 629 . 94 SER HA H 5.818 0.020 1 630 . 94 SER HB2 H 3.369 0.020 1 631 . 94 SER HB3 H 4.052 0.020 1 632 . 94 SER HG H 6.183 0.020 1 633 . 95 PHE N N 118.300 0.100 1 634 . 95 PHE H H 9.433 0.020 1 635 . 95 PHE HA H 5.791 0.020 1 636 . 95 PHE HB2 H 3.242 0.020 1 637 . 95 PHE HB3 H 3.316 0.020 1 638 . 95 PHE HD1 H 6.986 0.020 1 639 . 95 PHE HD2 H 6.986 0.020 1 640 . 95 PHE HE1 H 7.119 0.020 1 641 . 95 PHE HE2 H 7.119 0.020 1 642 . 95 PHE HZ H 6.722 0.020 1 643 . 96 THR N N 112.500 0.100 1 644 . 96 THR H H 9.167 0.020 1 645 . 96 THR HA H 5.152 0.020 1 646 . 96 THR HB H 4.289 0.020 1 647 . 96 THR HG2 H 1.288 0.020 1 648 . 97 VAL N N 115.300 0.100 1 649 . 97 VAL H H 8.358 0.020 1 650 . 97 VAL HA H 5.931 0.020 1 651 . 97 VAL HB H 1.984 0.020 1 652 . 97 VAL HG1 H 0.948 0.020 1 653 . 97 VAL HG2 H 1.084 0.020 1 654 . 98 THR N N 114.300 0.100 1 655 . 98 THR H H 9.190 0.020 1 656 . 98 THR HA H 4.795 0.020 1 657 . 98 THR HB H 4.518 0.020 1 658 . 98 THR HG2 H 1.249 0.020 1 659 . 99 LEU N N 124.600 0.100 1 660 . 99 LEU H H 8.308 0.020 1 661 . 99 LEU HA H 4.491 0.020 1 662 . 99 LEU HB2 H 1.687 0.020 1 663 . 99 LEU HB3 H 1.755 0.020 1 664 . 99 LEU HG H 1.680 0.020 1 665 . 99 LEU HD2 H 0.995 0.020 1 666 . 99 LEU HD1 H 1.028 0.020 1 667 . 100 GLU N N 125.800 0.100 1 668 . 100 GLU H H 8.180 0.020 1 669 . 100 GLU HA H 4.069 0.020 1 670 . 100 GLU HB2 H 1.806 0.020 1 671 . 100 GLU HB3 H 2.019 0.020 1 672 . 100 GLU HG2 H 2.224 0.020 2 673 . 100 GLU HG3 H 2.264 0.020 2 stop_ save_