data_7049 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shifts of the fifth transmembrane segment of Na,K-ATPase in SDS micelles ; _BMRB_accession_number 7049 _BMRB_flat_file_name bmr7049.str _Entry_type original _Submission_date 2006-03-31 _Accession_date 2006-03-31 _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 Underhaug Jarl . . 2 Jakobsen Louise Odgaard . 3 Fojan Peter . . 4 Esmann Mikael . . 5 Malmendal Anders . . 6 Nielsen 'Niels Chr.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 167 "15N chemical shifts" 4 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-08-31 original author . stop_ _Original_release_date 2006-08-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR studies of the fifth transmembrane segment of Na(+),K(+)-ATPase reveals a non-helical ion-binding region. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16904671 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Underhaug Jarl . . 2 Jakobsen Louise Odgaard . 3 Esmann Mikael . . 4 Malmendal Anders . . 5 Nielsen 'Niels Chr.' . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 580 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4777 _Page_last 4783 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'M5 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label M5 $M5 stop_ _System_molecular_weight . _System_physical_state Other _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'M5 monomer in SDS micelle' save_ ######################## # Monomeric polymers # ######################## save_M5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'M5 peptide from Na,K-ATPase' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; KKSIAYTLTSNIPEITPFLI FIIANIPL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 773 LYS 2 774 LYS 3 775 SER 4 776 ILE 5 777 ALA 6 778 TYR 7 779 THR 8 780 LEU 9 781 THR 10 782 SER 11 783 ASN 12 784 ILE 13 785 PRO 14 786 GLU 15 787 ILE 16 788 THR 17 789 PRO 18 790 PHE 19 791 LEU 20 792 ILE 21 793 PHE 22 794 ILE 23 795 ILE 24 796 ALA 25 797 ASN 26 798 ILE 27 799 PRO 28 800 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 3B8E "Crystal Structure Of The Sodium-Potassium Pump" 100.00 998 100.00 100.00 8.19e-08 PDB 3KDP "Crystal Structure Of The Sodium-potassium Pump" 100.00 998 100.00 100.00 8.19e-08 PDB 3N23 "Crystal Structure Of The High Affinity Complex Between Ouabain And The E2p Form Of The Sodium-potassium Pump" 100.00 992 100.00 100.00 8.58e-08 PDB 3N2F "Crystal Structure Of The Sodium-Potassium Pump" 100.00 992 100.00 100.00 8.58e-08 PDB 3WGU "Crystal Structure Of A Na+-bound Na+,k+-atpase Preceding The E1p State Without Oligomycin" 100.00 1016 100.00 100.00 8.47e-08 PDB 3WGV "Crystal Structure Of A Na+-bound Na+,k+-atpase Preceding The E1p State With Oligomycin" 100.00 1016 100.00 100.00 8.47e-08 PDB 4HQJ "Crystal Structure Of Na+,k+-atpase In The Na+-bound State" 100.00 1021 100.00 100.00 1.97e-08 PDB 4HYT "Na,k-atpase In The E2p State With Bound Ouabain And Mg2+ In The Cation-binding Site" 100.00 1021 100.00 100.00 8.33e-08 DBJ BAA00061 "Na,K-ATPase alpha-subunit [Homo sapiens]" 100.00 1023 100.00 100.00 1.54e-08 DBJ BAE28712 "unnamed protein product [Mus musculus]" 100.00 406 100.00 100.00 2.35e-08 DBJ BAE29635 "unnamed protein product [Mus musculus]" 100.00 790 100.00 100.00 3.77e-08 DBJ BAE34957 "unnamed protein product [Mus musculus]" 100.00 1023 100.00 100.00 1.54e-08 DBJ BAG10675 "sodium/potassium-transporting ATPase subunit alpha-1 precursor [synthetic construct]" 100.00 1023 100.00 100.00 1.54e-08 EMBL CAA26581 "unnamed protein product [Ovis aries]" 100.00 1021 100.00 100.00 1.25e-08 EMBL CAA26582 "unnamed protein product [Ovis aries]" 100.00 1016 100.00 100.00 1.51e-08 EMBL CAA27576 "unnamed protein product [Sus scrofa]" 100.00 1021 100.00 100.00 1.97e-08 EMBL CAA27840 "unnamed protein product [Homo sapiens]" 100.00 1023 100.00 100.00 1.54e-08 EMBL CAA29306 "sodium/potassium-transporting ATPase alpha-1 chain precursor [Rattus norvegicus]" 100.00 1023 100.00 100.00 1.69e-08 GB AAA19022 "Na+-K+-ATPase alpha 1 subunit [Xenopus laevis]" 100.00 1025 100.00 100.00 1.28e-08 GB AAA31002 "Na+, K+-ATPase alpha-subunit precursor [Sus scrofa]" 100.00 1021 100.00 100.00 2.09e-08 GB AAA40775 "(Na+ and K+) ATPase, alpha catalytic subunit precursor [Rattus norvegicus]" 100.00 1023 100.00 100.00 1.69e-08 GB AAA41671 "Na,K-ATPase alpha-1 subunit [Rattus norvegicus]" 100.00 1023 100.00 100.00 2.22e-08 GB AAA48607 "ATPase [Gallus gallus]" 100.00 1021 100.00 100.00 1.25e-08 PRF 1109241A "ATPase alpha,Na/K" 100.00 1021 100.00 100.00 1.25e-08 PRF 1208322A "ATPase alpha,Na/K" 100.00 1023 100.00 100.00 1.54e-08 PRF 1210234A "ATPase alpha,Na/K" 100.00 1021 100.00 100.00 1.73e-08 PRF 1309271A "ATPase alpha1,Na/K" 100.00 1022 100.00 100.00 1.73e-08 PRF 1513185A "Na/K ATPase alpha" 100.00 1025 100.00 100.00 1.25e-08 REF NP_000692 "sodium/potassium-transporting ATPase subunit alpha-1 isoform a [Homo sapiens]" 100.00 1023 100.00 100.00 1.54e-08 REF NP_001003306 "sodium/potassium-transporting ATPase subunit alpha-1 precursor [Canis lupus familiaris]" 100.00 1021 100.00 100.00 1.28e-08 REF NP_001009360 "sodium/potassium-transporting ATPase subunit alpha-1 precursor [Ovis aries]" 100.00 1021 100.00 100.00 1.25e-08 REF NP_001070266 "sodium/potassium-transporting ATPase subunit alpha-1 [Bos taurus]" 100.00 1021 100.00 100.00 1.45e-08 REF NP_001082580 "ATPase, Na+/K+ transporting, alpha 1 polypeptide [Xenopus laevis]" 100.00 1023 100.00 100.00 1.54e-08 SP P04074 "RecName: Full=Sodium/potassium-transporting ATPase subunit alpha-1; Short=Na(+)/K(+) ATPase alpha-1 subunit; AltName: Full=Sodi" 100.00 1021 100.00 100.00 1.25e-08 SP P05023 "RecName: Full=Sodium/potassium-transporting ATPase subunit alpha-1; Short=Na(+)/K(+) ATPase alpha-1 subunit; AltName: Full=Sodi" 100.00 1023 100.00 100.00 1.54e-08 SP P05024 "RecName: Full=Sodium/potassium-transporting ATPase subunit alpha-1; Short=Na(+)/K(+) ATPase alpha-1 subunit; AltName: Full=Sodi" 100.00 1021 100.00 100.00 1.97e-08 SP P06685 "RecName: Full=Sodium/potassium-transporting ATPase subunit alpha-1; Short=Na(+)/K(+) ATPase alpha-1 subunit; AltName: Full=Sodi" 100.00 1023 100.00 100.00 1.69e-08 SP P09572 "RecName: Full=Sodium/potassium-transporting ATPase subunit alpha-1; Short=Na(+)/K(+) ATPase alpha-1 subunit; AltName: Full=Sodi" 100.00 1021 100.00 100.00 1.25e-08 TPG DAA31562 "TPA: sodium/potassium-transporting ATPase subunit alpha-1 precursor [Bos taurus]" 100.00 1018 100.00 100.00 1.28e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $M5 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 $M5 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_2.5mM _Saveframe_category sample _Sample_type micelle _Details 'Peptide in SDS micelle; 15N labeling on A5, L8, L191 and A24.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M5 2.5 mM [15N]-ALA5,LEU8,LEU19,ALA24 SDS-d25 400 mM . NaCl 100 mM . 'Sodium phosphate' 20 mM . stop_ save_ save_5.0mM _Saveframe_category sample _Sample_type micelle _Details 'Peptide in SDS micelle' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M5 5.0 mM [15N]-ALA5,LEU8,LEU19,ALA24 SDS-d25 400 mM . NaCl 100 mM . 'Sodium phosphate' 20 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_400MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400.13 _Details . save_ save_800MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 799.81 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $5.0mM save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $2.5mM save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $2.5mM save_ save_HSQC-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-NOESY _Sample_label $2.5mM save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH temperature 313 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H2O H 1 protons ppm 4.61 internal direct . . . 1.0 $entry_citation $entry_citation H2O N 15 protons ppm 4.61 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQF-COSY TOCSY NOESY HSQC-NOESY stop_ loop_ _Sample_label $5.0mM $2.5mM stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name M5 _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 1 773 1 LYS H H 8.31 0.01 1 2 773 1 LYS HA H 4.34 0.01 1 3 773 1 LYS HB2 H 2.04 0.01 1 4 773 1 LYS HB3 H 2.04 0.01 1 5 773 1 LYS HG2 H 1.78 0.01 2 6 773 1 LYS HG3 H 1.68 0.01 2 7 773 1 LYS HD2 H 1.95 0.01 1 8 773 1 LYS HD3 H 1.95 0.01 1 9 773 1 LYS HE2 H 3.26 0.01 1 10 773 1 LYS HE3 H 3.26 0.01 1 11 774 2 LYS H H 8.41 0.01 1 12 774 2 LYS HA H 4.40 0.01 1 13 774 2 LYS HB2 H 2.08 0.01 1 14 774 2 LYS HB3 H 2.08 0.01 1 15 774 2 LYS HG2 H 1.73 0.01 2 16 774 2 LYS HG3 H 1.65 0.01 2 17 774 2 LYS HD2 H 1.94 0.01 1 18 774 2 LYS HD3 H 1.94 0.01 1 19 774 2 LYS HE2 H 3.23 0.01 1 20 774 2 LYS HE3 H 3.23 0.01 1 21 775 3 SER H H 8.02 0.01 1 22 775 3 SER HA H 4.53 0.01 1 23 775 3 SER HB2 H 4.05 0.01 2 24 775 3 SER HB3 H 3.91 0.01 2 25 776 4 ILE H H 8.31 0.01 1 26 776 4 ILE HA H 4.19 0.01 1 27 776 4 ILE HB H 2.22 0.01 1 28 776 4 ILE HG2 H 1.17 0.01 1 29 777 5 ALA H H 8.31 0.01 1 30 777 5 ALA HA H 4.26 0.01 1 31 777 5 ALA HB H 1.67 0.01 1 32 777 5 ALA N N 122.46 0.01 1 33 778 6 TYR H H 8.20 0.01 1 34 778 6 TYR HA H 4.54 0.01 1 35 778 6 TYR HB2 H 3.37 0.01 2 36 778 6 TYR HB3 H 3.33 0.01 2 37 778 6 TYR HD1 H 7.34 0.01 1 38 778 6 TYR HD2 H 7.34 0.01 1 39 778 6 TYR HE1 H 7.05 0.01 1 40 778 6 TYR HE2 H 7.05 0.01 1 41 779 7 THR H H 8.31 0.01 1 42 779 7 THR HA H 4.14 0.01 1 43 779 7 THR HB H 4.52 0.01 1 44 779 7 THR HG2 H 1.46 0.01 1 45 780 8 LEU H H 8.34 0.01 1 46 780 8 LEU HA H 4.39 0.01 1 47 780 8 LEU HB2 H 2.09 0.01 2 48 780 8 LEU HB3 H 2.07 0.01 2 49 780 8 LEU HG H 1.82 0.01 1 50 780 8 LEU N N 121.06 0.01 1 51 781 9 THR H H 8.14 0.01 1 52 781 9 THR HA H 4.40 0.01 1 53 782 10 SER H H 8.02 0.01 1 54 782 10 SER HA H 4.26 0.01 1 55 783 11 ASN H H 7.92 0.01 1 56 783 11 ASN HA H 5.15 0.01 1 57 783 11 ASN HB2 H 2.86 0.01 2 58 783 11 ASN HB3 H 3.09 0.01 2 59 783 11 ASN HD21 H 7.84 0.01 1 60 783 11 ASN HD22 H 7.10 0.01 1 61 784 12 ILE H H 7.93 0.01 1 62 784 12 ILE HA H 4.50 0.01 1 63 784 12 ILE HB H 2.26 0.01 1 64 784 12 ILE HG12 H 1.43 0.01 2 65 784 12 ILE HG13 H 1.95 0.01 2 66 784 12 ILE HG2 H 1.20 0.01 1 67 784 12 ILE HD1 H 1.10 0.01 1 68 785 13 PRO HB2 H 2.64 0.01 2 69 785 13 PRO HG2 H 2.14 0.01 2 70 785 13 PRO HG3 H 2.23 0.01 2 71 785 13 PRO HD2 H 3.84 0.01 2 72 785 13 PRO HD3 H 4.04 0.01 2 73 786 14 GLU H H 8.24 0.01 1 74 786 14 GLU HA H 4.55 0.01 1 75 786 14 GLU HB2 H 2.35 0.01 2 76 786 14 GLU HB3 H 2.28 0.01 2 77 786 14 GLU HG2 H 2.61 0.01 1 78 786 14 GLU HG3 H 2.61 0.01 1 79 787 15 ILE H H 8.19 0.01 1 80 787 15 ILE HA H 4.65 0.01 1 81 787 15 ILE HB H 2.32 0.01 1 82 787 15 ILE HG12 H 1.83 0.01 2 83 787 15 ILE HG13 H 1.63 0.01 2 84 787 15 ILE HG2 H 1.23 0.01 1 85 787 15 ILE HD1 H 1.13 0.01 1 86 788 16 THR H H 8.15 0.01 1 87 788 16 THR HA H 4.58 0.01 1 88 788 16 THR HB H 4.28 0.01 1 89 788 16 THR HG2 H 1.53 0.01 1 90 789 17 PRO HA H 4.49 0.01 1 91 789 17 PRO HB2 H 2.54 0.01 2 92 789 17 PRO HB3 H 1.88 0.01 2 93 789 17 PRO HG2 H 2.16 0.01 2 94 789 17 PRO HG3 H 2.23 0.01 2 95 789 17 PRO HD2 H 4.00 0.01 2 96 789 17 PRO HD3 H 3.85 0.01 2 97 790 18 PHE H H 7.71 0.01 1 98 790 18 PHE HA H 4.65 0.01 1 99 790 18 PHE HB2 H 3.43 0.01 2 100 790 18 PHE HB3 H 3.52 0.01 2 101 790 18 PHE HD1 H 7.46 0.01 1 102 790 18 PHE HD2 H 7.46 0.01 1 103 790 18 PHE HE1 H 7.52 0.01 1 104 790 18 PHE HE2 H 7.52 0.01 1 105 791 19 LEU H H 8.08 0.01 1 106 791 19 LEU HA H 4.27 0.01 1 107 791 19 LEU HB2 H 2.12 0.01 2 108 791 19 LEU HB3 H 2.18 0.01 2 109 791 19 LEU HG H 1.82 0.01 1 110 791 19 LEU HD1 H 1.13 0.01 1 111 791 19 LEU HD2 H 1.19 0.01 1 112 791 19 LEU N N 118.51 0.01 1 113 792 20 ILE H H 8.31 0.01 1 114 792 20 ILE HA H 3.87 0.01 1 115 792 20 ILE HB H 2.14 0.01 1 116 792 20 ILE HG12 H 1.88 0.01 2 117 792 20 ILE HG13 H 1.46 0.01 2 118 792 20 ILE HG2 H 1.15 0.01 1 119 792 20 ILE HD1 H 1.06 0.01 1 120 793 21 PHE H H 7.83 0.01 1 121 793 21 PHE HA H 4.42 0.01 1 122 793 21 PHE HB2 H 3.54 0.01 2 123 793 21 PHE HB3 H 3.47 0.01 2 124 793 21 PHE HD1 H 7.39 0.01 1 125 793 21 PHE HD2 H 7.39 0.01 1 126 793 21 PHE HE1 H 7.50 0.01 1 127 793 21 PHE HE2 H 7.50 0.01 1 128 794 22 ILE H H 8.21 0.01 1 129 794 22 ILE HA H 3.74 0.01 1 130 794 22 ILE HB H 2.25 0.01 1 131 794 22 ILE HG12 H 1.95 0.01 1 132 794 22 ILE HG13 H 1.39 0.01 1 133 794 22 ILE HG2 H 1.07 0.01 1 134 794 22 ILE HD1 H 1.02 0.01 1 135 795 23 ILE H H 8.31 0.01 1 136 795 23 ILE HA H 3.90 0.01 1 137 795 23 ILE HB H 2.15 0.01 1 138 795 23 ILE HG12 H 1.94 0.01 2 139 795 23 ILE HG13 H 1.46 0.01 2 140 795 23 ILE HG2 H 1.17 0.01 1 141 795 23 ILE HD1 H 1.07 0.01 1 142 796 24 ALA H H 8.24 0.01 1 143 796 24 ALA HA H 4.37 0.01 1 144 796 24 ALA HB H 1.61 0.01 1 145 796 24 ALA N N 119.34 0.01 1 146 797 25 ASN H H 7.70 0.01 1 147 797 25 ASN HA H 4.91 0.01 1 148 797 25 ASN HB2 H 2.82 0.01 2 149 797 25 ASN HB3 H 2.46 0.01 2 150 797 25 ASN HD21 H 7.26 0.01 1 151 797 25 ASN HD22 H 6.57 0.01 1 152 798 26 ILE H H 7.85 0.01 1 153 798 26 ILE HA H 4.61 0.01 1 154 798 26 ILE HB H 2.25 0.01 1 155 798 26 ILE HG12 H 1.94 0.01 2 156 798 26 ILE HG13 H 1.55 0.01 2 157 798 26 ILE HG2 H 1.19 0.01 1 158 798 26 ILE HD1 H 1.09 0.01 1 159 799 27 PRO HA H 4.83 0.01 1 160 799 27 PRO HB2 H 2.36 0.01 2 161 799 27 PRO HG2 H 2.29 0.01 2 162 799 27 PRO HG3 H 2.26 0.01 2 163 799 27 PRO HD2 H 4.14 0.01 2 164 799 27 PRO HD3 H 3.79 0.01 2 165 800 28 LEU H H 7.64 0.01 1 166 800 28 LEU HA H 4.58 0.01 1 167 800 28 LEU HB2 H 1.82 0.01 1 168 800 28 LEU HB3 H 1.82 0.01 1 169 800 28 LEU HG H 1.83 0.01 1 170 800 28 LEU HD1 H 1.13 0.01 2 171 800 28 LEU HD2 H 1.16 0.01 2 stop_ save_