data_5319 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N assignments of rat holo cellular retinol-binding protein type I (CRBP-I) ; _BMRB_accession_number 5319 _BMRB_flat_file_name bmr5319.str _Entry_type original _Submission_date 2002-03-13 _Accession_date 2002-03-13 _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 Franzoni Lorella . . 2 Luecke Christian . . 3 Perez Carlos . . 4 Cavazzini Davide . . 5 Rademacher Martin . . 6 Ludwig Christian . . 7 Spisni Alberto . . 8 Rossi 'Gian Luigi' . . 9 Rueterjans Heinz . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 893 "15N chemical shifts" 159 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-06-26 update author 'Add the PubMed ID of the citation.' 2002-06-13 original author 'Original release.' stop_ loop_ _Related_BMRB_accession_number _Relationship 5048 'chemical shift assignments of the apo protein' 5330 'relaxation data of the apo protein' 5331 'relaxation data of the holo protein' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and backbone dynamics of apo- and holo-cellular retinol-binding protein in solution ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11934897 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Franzoni Lorella . . 2 Luecke Christian . . 3 Perez Carlos . . 4 Cavazzini Davide . . 5 Rademacher Martin . . 6 Ludwig Christian . . 7 Spisni Alberto . . 8 Rossi 'Gian Luigi' . . 9 Rueterjans Heinz . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 277 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21983 _Page_last 21997 _Year 2002 _Details . loop_ _Keyword 'beta barrel' 'lipid binding protein' 'retinoid carrier' 'holo form' '15N isotope enrichment' stop_ save_ ################################## # Molecular system description # ################################## save_system_CRBP-I _Saveframe_category molecular_system _Mol_system_name 'cellular retinol-binding protein type I' _Abbreviation_common CRBP-I _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cellular retinol-binding protein type I' $CRBP-I retinol $RTL stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'lipid binding' 'retinoid carrier' stop_ _Database_query_date . _Details ; The sequence is identical with SWISS-PROT entry P02696, except that it starts with an additional N-terminal methionine residue that should be numbered as M0, since it occurs only in the recombinantly-expressed protein. ; save_ ######################## # Monomeric polymers # ######################## save_CRBP-I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cellular retinol-binding protein type I' _Abbreviation_common CRBP-I _Molecular_mass 15703 _Mol_thiol_state 'all free' _Details 'The above molecular mass excludes MET 0.' ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; MPVDFNGYWKMLSNENFEEY LRALDVNVALRKIANLLKPD KEIVQDGDHMIIRTLSTFRN YIMDFQVGKEFEEDLTGIDD RKCMTTVSWDGDKLQCVQKG EKEGRGWTQWIEGDELHLEM RAEGVTCKQVFKKVH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 PRO 3 2 VAL 4 3 ASP 5 4 PHE 6 5 ASN 7 6 GLY 8 7 TYR 9 8 TRP 10 9 LYS 11 10 MET 12 11 LEU 13 12 SER 14 13 ASN 15 14 GLU 16 15 ASN 17 16 PHE 18 17 GLU 19 18 GLU 20 19 TYR 21 20 LEU 22 21 ARG 23 22 ALA 24 23 LEU 25 24 ASP 26 25 VAL 27 26 ASN 28 27 VAL 29 28 ALA 30 29 LEU 31 30 ARG 32 31 LYS 33 32 ILE 34 33 ALA 35 34 ASN 36 35 LEU 37 36 LEU 38 37 LYS 39 38 PRO 40 39 ASP 41 40 LYS 42 41 GLU 43 42 ILE 44 43 VAL 45 44 GLN 46 45 ASP 47 46 GLY 48 47 ASP 49 48 HIS 50 49 MET 51 50 ILE 52 51 ILE 53 52 ARG 54 53 THR 55 54 LEU 56 55 SER 57 56 THR 58 57 PHE 59 58 ARG 60 59 ASN 61 60 TYR 62 61 ILE 63 62 MET 64 63 ASP 65 64 PHE 66 65 GLN 67 66 VAL 68 67 GLY 69 68 LYS 70 69 GLU 71 70 PHE 72 71 GLU 73 72 GLU 74 73 ASP 75 74 LEU 76 75 THR 77 76 GLY 78 77 ILE 79 78 ASP 80 79 ASP 81 80 ARG 82 81 LYS 83 82 CYS 84 83 MET 85 84 THR 86 85 THR 87 86 VAL 88 87 SER 89 88 TRP 90 89 ASP 91 90 GLY 92 91 ASP 93 92 LYS 94 93 LEU 95 94 GLN 96 95 CYS 97 96 VAL 98 97 GLN 99 98 LYS 100 99 GLY 101 100 GLU 102 101 LYS 103 102 GLU 104 103 GLY 105 104 ARG 106 105 GLY 107 106 TRP 108 107 THR 109 108 GLN 110 109 TRP 111 110 ILE 112 111 GLU 113 112 GLY 114 113 ASP 115 114 GLU 116 115 LEU 117 116 HIS 118 117 LEU 119 118 GLU 120 119 MET 121 120 ARG 122 121 ALA 123 122 GLU 124 123 GLY 125 124 VAL 126 125 THR 127 126 CYS 128 127 LYS 129 128 GLN 130 129 VAL 131 130 PHE 132 131 LYS 133 132 LYS 134 133 VAL 135 134 HIS 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 BMRB 5048 CRBP-I 100.00 135 100.00 100.00 1.89e-94 BMRB 5330 CRBP-I 100.00 135 100.00 100.00 1.89e-94 BMRB 5331 CRBP-I 100.00 135 100.00 100.00 1.89e-94 BMRB 5578 CRBP_I 99.26 134 100.00 100.00 1.01e-93 BMRB 5579 CRBP_I 99.26 134 100.00 100.00 1.01e-93 PDB 1CRB "Crystallographic Studies On A Family Of Cellular Lipophilic Transport Proteins. Refinement Of P2 Myelin Protein And The Structu" 99.26 134 100.00 100.00 1.01e-93 PDB 1JBH "Solution Structure Of Cellular Retinol Binding Protein Type- I In The Ligand-Free State" 100.00 135 100.00 100.00 1.89e-94 PDB 1KGL "Solution Structure Of Cellular Retinol Binding Protein Type- I In Complex With All-Trans-Retinol" 100.00 135 100.00 100.00 1.89e-94 PDB 1MX7 "Two Homologous Rat Cellular Retinol-Binding Proteins Differ In Local Structure And Flexibility" 99.26 134 100.00 100.00 1.01e-93 PDB 1MX8 "Two Homologous Rat Cellular Retinol-Binding Proteins Differ In Local Structure And Flexibility" 99.26 134 100.00 100.00 1.01e-93 DBJ BAB27753 "unnamed protein product [Mus musculus]" 100.00 135 99.26 99.26 1.22e-93 EMBL CAA42919 "cellular retinol binding protein I [Mus musculus]" 100.00 135 99.26 99.26 1.22e-93 GB AAA35714 "retinol-binding protein, partial [Homo sapiens]" 89.63 121 98.35 98.35 1.60e-81 GB AAA40962 "cytosolic retinol-binding protein [Rattus norvegicus]" 100.00 135 100.00 100.00 1.89e-94 GB AAA42021 "cellular retinol binding protein [Rattus norvegicus]" 100.00 135 100.00 100.00 1.89e-94 GB AAH18254 "Retinol binding protein 1, cellular [Mus musculus]" 100.00 135 99.26 99.26 1.22e-93 GB AAH91751 "Rbp1 protein [Mus musculus]" 100.00 135 99.26 99.26 1.22e-93 REF NP_035384 "retinol-binding protein 1 [Mus musculus]" 100.00 135 99.26 99.26 1.22e-93 REF NP_036865 "retinol-binding protein 1 [Rattus norvegicus]" 100.00 135 100.00 100.00 1.89e-94 REF XP_005080789 "PREDICTED: retinol-binding protein 1 [Mesocricetus auratus]" 100.00 135 98.52 99.26 2.93e-93 REF XP_005366741 "PREDICTED: retinol-binding protein 1 [Microtus ochrogaster]" 100.00 135 97.78 99.26 9.11e-93 REF XP_006083819 "PREDICTED: retinol-binding protein 1 [Myotis lucifugus]" 100.00 135 97.04 97.78 7.92e-92 SP P02696 "RecName: Full=Retinol-binding protein 1; AltName: Full=Cellular retinol-binding protein; Short=CRBP; AltName: Full=Cellular ret" 100.00 135 100.00 100.00 1.89e-94 SP Q00915 "RecName: Full=Retinol-binding protein 1; AltName: Full=Cellular retinol-binding protein; Short=CRBP; AltName: Full=Cellular ret" 100.00 135 99.26 99.26 1.22e-93 stop_ save_ ############# # Ligands # ############# save_RTL _Saveframe_category ligand _Mol_type non-polymer _Name_common "RTL (RETINOL)" _BMRB_code . _PDB_code RTL _Molecular_mass 286.452 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:43:34 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? O1 O1 O . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? HO1 HO1 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H163 H163 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C6 ? ? SING C1 C16 ? ? SING C1 C17 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? DOUB C5 C6 ? ? SING C5 C18 ? ? SING C6 C7 ? ? DOUB C7 C8 ? ? SING C7 H7 ? ? SING C8 C9 ? ? SING C8 H8 ? ? DOUB C9 C10 ? ? SING C9 C19 ? ? SING C10 C11 ? ? SING C10 H10 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 C20 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING C15 O1 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING O1 HO1 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C16 H163 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C17 H173 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CRBP-I Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $CRBP-I 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pET11b 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 $CRBP-I 1.6 mM . $RTL 1.6 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CRBP-I 1.6 mM [U-15N] $RTL 1.6 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 1.3 loop_ _Task 'data acquisition' processing stop_ _Details Bruker save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.5.9 loop_ _Task 'data analysis' stop_ _Details Bruker save_ save_FELIX _Saveframe_category software _Name FELIX _Version 97 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-15N_HTQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HTQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_1H-15N_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HTQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 298 0.1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . 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_shift_1 _Saveframe_category assigned_chemical_shifts _Details 'Multiple spin-systems have been observed for several residues.' loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cellular retinol-binding protein type I' _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 0 1 MET HA H 4.30 0.01 1 2 0 1 MET HB2 H 2.08 0.01 2 3 0 1 MET HB3 H 2.02 0.01 2 4 0 1 MET HG2 H 2.56 0.01 1 5 0 1 MET HG3 H 2.56 0.01 1 6 1 2 PRO HA H 3.97 0.01 1 7 1 2 PRO HB2 H 1.51 0.01 1 8 1 2 PRO HB3 H 1.90 0.01 1 9 1 2 PRO HG2 H 1.61 0.01 1 10 1 2 PRO HG3 H 1.61 0.01 1 11 1 2 PRO HD2 H 3.16 0.01 1 12 1 2 PRO HD3 H 3.51 0.01 1 13 2 3 VAL H H 7.07 0.01 1 14 2 3 VAL HA H 3.89 0.01 1 15 2 3 VAL HB H 1.90 0.01 1 16 2 3 VAL HG1 H 0.58 0.01 1 17 2 3 VAL HG2 H 0.92 0.01 1 18 2 3 VAL N N 119.3 0.1 1 19 3 4 ASP H H 8.11 0.01 1 20 3 4 ASP HA H 4.87 0.01 1 21 3 4 ASP HB2 H 2.46 0.01 1 22 3 4 ASP HB3 H 2.94 0.01 1 23 3 4 ASP N N 124.2 0.1 1 24 4 5 PHE H H 9.84 0.01 1 25 4 5 PHE HA H 4.65 0.01 1 26 4 5 PHE HB2 H 3.01 0.01 1 27 4 5 PHE HB3 H 3.40 0.01 1 28 4 5 PHE HD1 H 7.19 0.01 1 29 4 5 PHE HD2 H 7.19 0.01 1 30 4 5 PHE HE1 H 7.31 0.01 1 31 4 5 PHE HE2 H 7.31 0.01 1 32 4 5 PHE HZ H 7.47 0.01 1 33 4 5 PHE N N 123.9 0.1 1 34 5 6 ASN H H 8.52 0.01 1 35 5 6 ASN HA H 4.38 0.01 1 36 5 6 ASN HB2 H 3.16 0.01 1 37 5 6 ASN HB3 H 2.53 0.01 1 38 5 6 ASN HD21 H 9.60 0.01 1 39 5 6 ASN HD22 H 7.82 0.01 1 40 5 6 ASN N N 116.7 0.1 1 41 5 6 ASN ND2 N 122.0 0.1 1 42 6 7 GLY H H 8.62 0.01 1 43 6 7 GLY HA2 H 3.84 0.01 1 44 6 7 GLY HA3 H 4.23 0.01 1 45 6 7 GLY N N 107.4 0.1 1 46 7 8 TYR H H 8.45 0.01 1 47 7 8 TYR HA H 4.98 0.01 1 48 7 8 TYR HB2 H 2.72 0.01 1 49 7 8 TYR HB3 H 2.75 0.01 1 50 7 8 TYR HD1 H 6.95 0.01 1 51 7 8 TYR HD2 H 6.95 0.01 1 52 7 8 TYR HE1 H 6.62 0.01 1 53 7 8 TYR HE2 H 6.62 0.01 1 54 7 8 TYR N N 122.9 0.1 1 55 8 9 TRP H H 9.23 0.01 1 56 8 9 TRP HA H 5.09 0.01 1 57 8 9 TRP HB2 H 2.66 0.01 1 58 8 9 TRP HB3 H 2.94 0.01 1 59 8 9 TRP HD1 H 6.77 0.01 1 60 8 9 TRP HE1 H 9.13 0.01 1 61 8 9 TRP HE3 H 6.86 0.01 1 62 8 9 TRP HZ2 H 7.32 0.01 1 63 8 9 TRP HZ3 H 7.13 0.01 1 64 8 9 TRP HH2 H 7.28 0.01 1 65 8 9 TRP N N 129.2 0.1 1 66 8 9 TRP NE1 N 126.7 0.1 1 67 9 10 LYS H H 9.23 0.01 1 68 9 10 LYS HA H 5.19 0.01 1 69 9 10 LYS HB2 H 1.82 0.01 1 70 9 10 LYS HB3 H 1.91 0.01 1 71 9 10 LYS HG2 H 1.58 0.01 1 72 9 10 LYS HG3 H 1.65 0.01 1 73 9 10 LYS HD2 H 1.84 0.01 1 74 9 10 LYS HD3 H 1.78 0.01 1 75 9 10 LYS HE2 H 3.08 0.01 1 76 9 10 LYS HE3 H 3.08 0.01 1 77 9 10 LYS N N 125.2 0.1 1 78 10 11 MET H H 8.59 0.01 1 79 10 11 MET HA H 3.53 0.01 1 80 10 11 MET HB2 H 2.63 0.01 1 81 10 11 MET HB3 H 1.56 0.01 1 82 10 11 MET HG2 H 1.99 0.01 1 83 10 11 MET HG3 H 1.56 0.01 1 84 10 11 MET HE H 1.63 0.01 1 85 10 11 MET N N 126.2 0.1 1 86 11 12 LEU H H 9.57 0.01 1 87 11 12 LEU HA H 4.50 0.01 1 88 11 12 LEU HB2 H 1.32 0.01 1 89 11 12 LEU HB3 H 1.38 0.01 1 90 11 12 LEU HG H 1.51 0.01 1 91 11 12 LEU HD1 H 0.86 0.01 1 92 11 12 LEU HD2 H 0.82 0.01 1 93 11 12 LEU N N 127.6 0.1 1 94 12 13 SER H H 7.68 0.01 1 95 12 13 SER HA H 4.52 0.01 1 96 12 13 SER HB2 H 3.52 0.01 1 97 12 13 SER HB3 H 3.75 0.01 1 98 12 13 SER N N 112.0 0.1 1 99 13 14 ASN H H 8.42 0.01 1 100 13 14 ASN HA H 4.94 0.01 1 101 13 14 ASN HB2 H 2.86 0.01 1 102 13 14 ASN HB3 H 3.01 0.01 1 103 13 14 ASN HD21 H 7.33 0.01 1 104 13 14 ASN HD22 H 4.36 0.01 1 105 13 14 ASN N N 120.0 0.1 1 106 13 14 ASN ND2 N 105.6 0.1 1 107 14 15 GLU H H 9.03 0.01 1 108 14 15 GLU HA H 4.74 0.01 1 109 14 15 GLU HB2 H 2.01 0.01 1 110 14 15 GLU HB3 H 2.16 0.01 1 111 14 15 GLU HG2 H 2.32 0.01 1 112 14 15 GLU HG3 H 2.24 0.01 1 113 14 15 GLU N N 126.5 0.1 1 114 15 16 ASN H H 9.57 0.01 1 115 15 16 ASN HA H 4.83 0.01 1 116 15 16 ASN HB2 H 2.90 0.01 1 117 15 16 ASN HB3 H 3.78 0.01 1 118 15 16 ASN HD21 H 7.61 0.01 1 119 15 16 ASN HD22 H 7.11 0.01 1 120 15 16 ASN N N 123.3 0.1 1 121 15 16 ASN ND2 N 111.4 0.1 1 122 16 17 PHE H H 8.41 0.01 1 123 16 17 PHE HA H 4.87 0.01 1 124 16 17 PHE HB2 H 3.47 0.01 1 125 16 17 PHE HB3 H 3.14 0.01 1 126 16 17 PHE HD1 H 7.54 0.01 1 127 16 17 PHE HD2 H 7.54 0.01 1 128 16 17 PHE HE1 H 7.14 0.01 1 129 16 17 PHE HE2 H 7.14 0.01 1 130 16 17 PHE HZ H 6.96 0.01 1 131 16 17 PHE N N 119.9 0.1 1 132 17 18 GLU H H 8.65 0.01 1 133 17 18 GLU HA H 3.69 0.01 1 134 17 18 GLU HB2 H 2.10 0.01 1 135 17 18 GLU HB3 H 1.91 0.01 1 136 17 18 GLU HG2 H 2.23 0.01 1 137 17 18 GLU HG3 H 2.23 0.01 1 138 17 18 GLU N N 118.5 0.1 1 139 18 19 GLU H H 8.35 0.01 1 140 18 19 GLU HA H 3.89 0.01 1 141 18 19 GLU HB2 H 1.95 0.01 1 142 18 19 GLU HB3 H 1.95 0.01 1 143 18 19 GLU HG2 H 2.44 0.01 1 144 18 19 GLU HG3 H 2.35 0.01 1 145 18 19 GLU N N 118.2 0.1 1 146 19 20 TYR H H 7.64 0.01 1 147 19 20 TYR HA H 3.98 0.01 1 148 19 20 TYR HB2 H 2.93 0.01 1 149 19 20 TYR HB3 H 3.28 0.01 1 150 19 20 TYR HD1 H 6.84 0.01 1 151 19 20 TYR HD2 H 6.84 0.01 1 152 19 20 TYR HE1 H 6.58 0.01 1 153 19 20 TYR HE2 H 6.58 0.01 1 154 19 20 TYR N N 123.1 0.1 1 155 20 21 LEU H H 8.10 0.01 1 156 20 21 LEU HA H 3.48 0.01 1 157 20 21 LEU HB2 H 1.67 0.01 1 158 20 21 LEU HB3 H 0.68 0.01 1 159 20 21 LEU HG H 1.35 0.01 1 160 20 21 LEU HD1 H 0.07 0.01 1 161 20 21 LEU HD2 H 0.50 0.01 1 162 20 21 LEU N N 116.5 0.1 1 163 21 22 ARG H H 8.67 0.01 1 164 21 22 ARG HA H 3.80 0.01 1 165 21 22 ARG HB2 H 2.03 0.01 1 166 21 22 ARG HB3 H 1.61 0.01 1 167 21 22 ARG HG2 H 1.51 0.01 1 168 21 22 ARG HG3 H 1.51 0.01 1 169 21 22 ARG HD2 H 3.22 0.01 1 170 21 22 ARG HD3 H 3.10 0.01 1 171 21 22 ARG HE H 7.68 0.01 1 172 21 22 ARG N N 121.5 0.1 1 173 21 22 ARG NE N 84.2 0.1 1 174 22 23 ALA H H 7.92 0.01 1 175 22 23 ALA HA H 4.06 0.01 1 176 22 23 ALA HB H 1.40 0.01 1 177 22 23 ALA N N 125.4 0.1 1 178 23 24 LEU H H 6.71 0.01 1 179 23 24 LEU HA H 3.92 0.01 1 180 23 24 LEU HB2 H 1.40 0.01 1 181 23 24 LEU HB3 H 1.56 0.01 1 182 23 24 LEU HG H 1.10 0.01 1 183 23 24 LEU HD1 H 0.25 0.01 1 184 23 24 LEU HD2 H 0.33 0.01 1 185 23 24 LEU N N 113.6 0.1 1 186 24 25 ASP H H 8.08 0.01 1 187 24 25 ASP HA H 4.15 0.01 1 188 24 25 ASP HB2 H 2.99 0.01 1 189 24 25 ASP HB3 H 2.83 0.01 1 190 24 25 ASP N N 114.7 0.1 1 191 25 26 VAL H H 7.60 0.01 1 192 25 26 VAL HA H 3.71 0.01 1 193 25 26 VAL HB H 1.39 0.01 1 194 25 26 VAL HG1 H 0.92 0.01 1 195 25 26 VAL HG2 H 0.74 0.01 1 196 25 26 VAL N N 120.5 0.1 1 197 26 27 ASN H H 8.69 0.01 1 198 26 27 ASN HA H 4.36 0.01 1 199 26 27 ASN HB2 H 2.74 0.01 1 200 26 27 ASN HB3 H 3.01 0.01 1 201 26 27 ASN HD21 H 7.92 0.01 1 202 26 27 ASN HD22 H 6.98 0.01 1 203 26 27 ASN N N 127.0 0.1 1 204 26 27 ASN ND2 N 115.2 0.1 1 205 27 28 VAL H H 8.61 0.01 1 206 27 28 VAL HA H 3.48 0.01 1 207 27 28 VAL HB H 2.04 0.01 1 208 27 28 VAL HG1 H 1.02 0.01 1 209 27 28 VAL HG2 H 0.96 0.01 1 210 27 28 VAL N N 123.5 0.1 1 211 28 29 ALA H H 8.12 0.01 1 212 28 29 ALA HA H 4.06 0.01 1 213 28 29 ALA HB H 1.41 0.01 1 214 28 29 ALA N N 122.9 0.1 1 215 29 30 LEU H H 7.57 0.01 1 216 29 30 LEU HA H 4.19 0.01 1 217 29 30 LEU HB2 H 1.57 0.01 1 218 29 30 LEU HB3 H 1.76 0.01 1 219 29 30 LEU HG H 1.46 0.01 1 220 29 30 LEU HD1 H 1.05 0.01 1 221 29 30 LEU HD2 H 1.05 0.01 1 222 29 30 LEU N N 119.1 0.1 1 223 30 31 ARG H H 8.38 0.01 1 224 30 31 ARG HA H 3.60 0.01 1 225 30 31 ARG HB2 H 1.97 0.01 1 226 30 31 ARG HB3 H 1.97 0.01 1 227 30 31 ARG HG2 H 1.72 0.01 1 228 30 31 ARG HG3 H 1.72 0.01 1 229 30 31 ARG HD2 H 3.10 0.01 1 230 30 31 ARG HD3 H 2.90 0.01 1 231 30 31 ARG HE H 7.94 0.01 1 232 30 31 ARG N N 118.8 0.1 1 233 30 31 ARG NE N 82.1 0.1 1 234 31 32 LYS H H 7.82 0.01 1 235 31 32 LYS HA H 3.95 0.01 1 236 31 32 LYS HB2 H 1.81 0.01 1 237 31 32 LYS HB3 H 1.87 0.01 1 238 31 32 LYS HG2 H 1.45 0.01 1 239 31 32 LYS HG3 H 1.45 0.01 1 240 31 32 LYS HD2 H 1.62 0.01 1 241 31 32 LYS HD3 H 1.57 0.01 1 242 31 32 LYS HE2 H 2.92 0.01 1 243 31 32 LYS HE3 H 2.92 0.01 1 244 31 32 LYS N N 116.8 0.1 1 245 32 33 ILE H H 7.00 0.01 1 246 32 33 ILE HA H 3.61 0.01 1 247 32 33 ILE HB H 1.59 0.01 1 248 32 33 ILE HG12 H 1.50 0.01 1 249 32 33 ILE HG13 H 0.86 0.01 1 250 32 33 ILE HG2 H 0.08 0.01 1 251 32 33 ILE HD1 H 0.55 0.01 1 252 32 33 ILE N N 118.1 0.1 1 253 33 34 ALA H H 8.72 0.01 1 254 33 34 ALA HA H 3.90 0.01 1 255 33 34 ALA HB H 1.30 0.01 1 256 33 34 ALA N N 121.0 0.1 1 257 34 35 ASN H H 8.05 0.01 1 258 34 35 ASN HA H 4.69 0.01 1 259 34 35 ASN HB2 H 2.78 0.01 1 260 34 35 ASN HB3 H 2.78 0.01 1 261 34 35 ASN HD21 H 7.43 0.01 1 262 34 35 ASN HD22 H 6.97 0.01 1 263 34 35 ASN N N 113.4 0.1 1 264 34 35 ASN ND2 N 112.8 0.1 1 265 35 36 LEU H H 7.36 0.01 1 266 35 36 LEU HA H 4.43 0.01 1 267 35 36 LEU HB2 H 1.82 0.01 1 268 35 36 LEU HB3 H 1.68 0.01 1 269 35 36 LEU HG H 1.77 0.01 1 270 35 36 LEU HD1 H 0.92 0.01 1 271 35 36 LEU HD2 H 0.88 0.01 1 272 35 36 LEU N N 116.6 0.1 1 273 36 37 LEU H H 7.28 0.01 1 274 36 37 LEU HA H 4.35 0.01 1 275 36 37 LEU HB2 H 1.97 0.01 1 276 36 37 LEU HB3 H 1.37 0.01 1 277 36 37 LEU HG H 2.10 0.01 1 278 36 37 LEU HD1 H 0.87 0.01 1 279 36 37 LEU HD2 H 0.87 0.01 1 280 36 37 LEU N N 118.8 0.1 1 281 37 38 LYS H H 8.44 0.01 1 282 37 38 LYS HA H 4.94 0.01 1 283 37 38 LYS HB2 H 1.85 0.01 1 284 37 38 LYS HB3 H 1.85 0.01 1 285 37 38 LYS HG2 H 1.43 0.01 1 286 37 38 LYS HG3 H 1.24 0.01 1 287 37 38 LYS HD2 H 1.56 0.01 1 288 37 38 LYS HD3 H 1.56 0.01 1 289 37 38 LYS HE2 H 2.93 0.01 1 290 37 38 LYS HE3 H 2.93 0.01 1 291 37 38 LYS N N 120.0 0.1 1 292 38 39 PRO HA H 4.84 0.01 1 293 38 39 PRO HB2 H 1.91 0.01 1 294 38 39 PRO HB3 H 1.59 0.01 1 295 38 39 PRO HG2 H 1.39 0.01 1 296 38 39 PRO HG3 H 1.22 0.01 1 297 38 39 PRO HD2 H 2.44 0.01 1 298 38 39 PRO HD3 H 2.33 0.01 1 299 39 40 ASP H H 8.32 0.01 1 300 39 40 ASP HA H 5.45 0.01 1 301 39 40 ASP HB2 H 2.42 0.01 1 302 39 40 ASP HB3 H 2.69 0.01 1 303 39 40 ASP N N 116.8 0.1 1 304 40 41 LYS H H 8.58 0.01 1 305 40 41 LYS HA H 5.23 0.01 1 306 40 41 LYS HB2 H 1.05 0.01 1 307 40 41 LYS HB3 H 0.74 0.01 1 308 40 41 LYS HG2 H 0.14 0.01 1 309 40 41 LYS HG3 H -0.21 0.01 1 310 40 41 LYS HD2 H 1.17 0.01 1 311 40 41 LYS HD3 H 0.31 0.01 1 312 40 41 LYS HE2 H 1.79 0.01 1 313 40 41 LYS HE3 H 1.99 0.01 1 314 40 41 LYS HZ H 6.98 0.01 1 315 40 41 LYS N N 116.1 0.1 1 316 40 41 LYS NZ N 33.1 0.1 1 317 41 42 GLU H H 8.99 0.01 1 318 41 42 GLU HA H 5.15 0.01 1 319 41 42 GLU HB2 H 1.78 0.01 1 320 41 42 GLU HB3 H 2.09 0.01 1 321 41 42 GLU HG2 H 2.22 0.01 1 322 41 42 GLU HG3 H 1.91 0.01 1 323 41 42 GLU N N 124.4 0.1 1 324 42 43 ILE H H 9.39 0.01 1 325 42 43 ILE HA H 5.21 0.01 1 326 42 43 ILE HB H 2.25 0.01 1 327 42 43 ILE HG12 H 1.46 0.01 1 328 42 43 ILE HG13 H 1.46 0.01 1 329 42 43 ILE HG2 H 0.65 0.01 1 330 42 43 ILE HD1 H 0.35 0.01 1 331 42 43 ILE N N 127.7 0.1 1 332 43 44 VAL H H 8.94 0.01 1 333 43 44 VAL HA H 4.52 0.01 1 334 43 44 VAL HB H 1.81 0.01 1 335 43 44 VAL HG1 H 0.86 0.01 1 336 43 44 VAL HG2 H 0.88 0.01 1 337 43 44 VAL N N 129.3 0.1 1 338 44 45 GLN H H 9.38 0.01 1 339 44 45 GLN HA H 4.91 0.01 1 340 44 45 GLN HB2 H 1.80 0.01 1 341 44 45 GLN HB3 H 2.11 0.01 1 342 44 45 GLN HG2 H 2.43 0.01 1 343 44 45 GLN HG3 H 2.43 0.01 1 344 44 45 GLN HE21 H 8.06 0.01 1 345 44 45 GLN HE22 H 7.52 0.01 1 346 44 45 GLN N N 132.3 0.1 1 347 44 45 GLN NE2 N 107.4 0.1 1 348 45 46 ASP H H 8.79 0.01 1 349 45 46 ASP HA H 4.95 0.01 1 350 45 46 ASP HB2 H 2.51 0.01 1 351 45 46 ASP HB3 H 2.78 0.01 1 352 45 46 ASP N N 128.4 0.1 1 353 46 47 GLY H H 9.20 0.01 1 354 46 47 GLY HA2 H 3.76 0.01 1 355 46 47 GLY HA3 H 4.09 0.01 1 356 46 47 GLY N N 116.7 0.1 1 357 47 48 ASP H H 8.98 0.01 1 358 47 48 ASP HA H 4.97 0.01 1 359 47 48 ASP HB2 H 3.14 0.01 1 360 47 48 ASP HB3 H 2.78 0.01 1 361 47 48 ASP N N 126.1 0.1 1 362 48 49 HIS H H 8.34 0.01 1 363 48 49 HIS HA H 5.08 0.01 1 364 48 49 HIS HB2 H 3.19 0.01 1 365 48 49 HIS HB3 H 3.58 0.01 1 366 48 49 HIS HD2 H 7.21 0.01 1 367 48 49 HIS HE1 H 8.41 0.01 1 368 48 49 HIS N N 119.8 0.1 1 369 49 50 MET H H 8.65 0.01 1 370 49 50 MET HA H 4.77 0.01 1 371 49 50 MET HB2 H 1.06 0.01 1 372 49 50 MET HB3 H 0.96 0.01 1 373 49 50 MET HG2 H 1.98 0.01 1 374 49 50 MET HG3 H 2.10 0.01 1 375 49 50 MET HE H 1.92 0.01 1 376 49 50 MET N N 129.3 0.1 1 377 50 51 ILE H H 8.42 0.01 1 378 50 51 ILE HA H 4.72 0.01 1 379 50 51 ILE HB H 1.47 0.01 1 380 50 51 ILE HG12 H 1.05 0.01 1 381 50 51 ILE HG13 H 1.05 0.01 1 382 50 51 ILE HG2 H 0.74 0.01 1 383 50 51 ILE HD1 H 0.63 0.01 1 384 50 51 ILE N N 121.8 0.1 1 385 51 52 ILE H H 8.76 0.01 1 386 51 52 ILE HA H 4.47 0.01 1 387 51 52 ILE HB H 1.75 0.01 1 388 51 52 ILE HG12 H 1.05 0.01 9 389 51 52 ILE HG13 H 0.74 0.01 1 390 51 52 ILE HG2 H 0.53 0.01 1 391 51 52 ILE HD1 H 0.92 0.01 1 392 51 52 ILE N N 122.5 0.1 1 393 52 53 ARG H H 9.97 0.01 1 394 52 53 ARG HA H 4.64 0.01 1 395 52 53 ARG HB2 H 2.23 0.01 1 396 52 53 ARG HB3 H 1.47 0.01 1 397 52 53 ARG HG2 H 1.31 0.01 1 398 52 53 ARG HG3 H 1.71 0.01 1 399 52 53 ARG HD2 H 3.46 0.01 1 400 52 53 ARG HD3 H 3.08 0.01 1 401 52 53 ARG HE H 7.27 0.01 1 402 52 53 ARG N N 131.6 0.1 1 403 52 53 ARG NE N 84.7 0.1 1 404 53 54 THR H H 8.72 0.01 1 405 53 54 THR HA H 4.94 0.01 1 406 53 54 THR HB H 4.65 0.01 1 407 53 54 THR HG2 H 1.14 0.01 1 408 53 54 THR N N 123.8 0.1 1 409 54 55 LEU H H 8.79 0.01 1 410 54 55 LEU HA H 5.16 0.01 1 411 54 55 LEU HB2 H 1.67 0.01 9 412 54 55 LEU HB3 H 1.53 0.01 1 413 54 55 LEU HG H 1.35 0.01 1 414 54 55 LEU HD1 H 0.92 0.01 1 415 54 55 LEU HD2 H 0.71 0.01 1 416 54 55 LEU N N 128.1 0.1 1 417 55 56 SER H H 8.68 0.01 1 418 55 56 SER HA H 5.06 0.01 1 419 55 56 SER HB2 H 4.40 0.01 1 420 55 56 SER HB3 H 3.93 0.01 1 421 55 56 SER N N 115.0 0.1 1 422 56 57 THR H H 8.49 0.01 1 423 56 57 THR HA H 4.13 0.01 1 424 56 57 THR HB H 4.38 0.01 1 425 56 57 THR HG2 H 1.35 0.01 1 426 56 57 THR N N 110.1 0.1 1 427 57 58 PHE H H 7.46 0.01 1 428 57 58 PHE HA H 4.59 0.01 1 429 57 58 PHE HB2 H 3.32 0.01 1 430 57 58 PHE HB3 H 2.65 0.01 1 431 57 58 PHE HD1 H 7.13 0.01 1 432 57 58 PHE HD2 H 7.13 0.01 1 433 57 58 PHE HE1 H 7.28 0.01 1 434 57 58 PHE HE2 H 7.28 0.01 1 435 57 58 PHE HZ H 7.13 0.01 1 436 57 58 PHE N N 120.4 0.1 1 437 58 59 ARG H H 6.97 0.01 1 438 58 59 ARG HA H 4.24 0.01 1 439 58 59 ARG HB2 H 1.79 0.01 1 440 58 59 ARG HB3 H 1.56 0.01 1 441 58 59 ARG HG2 H 1.72 0.01 1 442 58 59 ARG HG3 H 1.50 0.01 1 443 58 59 ARG HD2 H 3.14 0.01 1 444 58 59 ARG HD3 H 3.37 0.01 1 445 58 59 ARG HE H 7.12 0.01 1 446 58 59 ARG N N 115.7 0.1 1 447 58 59 ARG NE N 84.5 0.1 1 448 59 60 ASN H H 8.83 0.01 1 449 59 60 ASN HA H 5.81 0.01 1 450 59 60 ASN HB2 H 2.76 0.01 1 451 59 60 ASN HB3 H 2.59 0.01 1 452 59 60 ASN HD21 H 7.47 0.01 1 453 59 60 ASN HD22 H 6.57 0.01 1 454 59 60 ASN N N 122.0 0.1 1 455 59 60 ASN ND2 N 111.4 0.1 1 456 60 61 TYR H H 9.20 0.01 1 457 60 61 TYR HA H 5.10 0.01 1 458 60 61 TYR HB2 H 2.65 0.01 1 459 60 61 TYR HB3 H 3.08 0.01 1 460 60 61 TYR HD1 H 7.05 0.01 1 461 60 61 TYR HD2 H 7.05 0.01 1 462 60 61 TYR HE1 H 6.93 0.01 1 463 60 61 TYR HE2 H 6.93 0.01 1 464 60 61 TYR N N 118.5 0.1 1 465 61 62 ILE H H 9.17 0.01 1 466 61 62 ILE HA H 4.34 0.01 1 467 61 62 ILE HB H 1.83 0.01 1 468 61 62 ILE HG12 H 1.43 0.01 1 469 61 62 ILE HG13 H 1.17 0.01 1 470 61 62 ILE HG2 H 0.75 0.01 1 471 61 62 ILE HD1 H 0.81 0.01 1 472 61 62 ILE N N 134.8 0.1 1 473 62 63 MET H H 8.20 0.01 1 474 62 63 MET HA H 4.69 0.01 1 475 62 63 MET HB2 H 2.43 0.01 1 476 62 63 MET HB3 H 2.08 0.01 1 477 62 63 MET HG2 H 2.43 0.01 1 478 62 63 MET HG3 H 2.75 0.01 1 479 62 63 MET HE H 2.21 0.01 1 480 62 63 MET N N 123.9 0.1 1 481 63 64 ASP H H 8.66 0.01 1 482 63 64 ASP HA H 5.09 0.01 1 483 63 64 ASP HB2 H 2.85 0.01 1 484 63 64 ASP HB3 H 2.25 0.01 1 485 63 64 ASP N N 124.1 0.1 1 486 64 65 PHE H H 8.55 0.01 1 487 64 65 PHE HA H 4.74 0.01 1 488 64 65 PHE HB2 H 2.67 0.01 1 489 64 65 PHE HB3 H 1.87 0.01 1 490 64 65 PHE HD1 H 6.74 0.01 1 491 64 65 PHE HD2 H 6.74 0.01 1 492 64 65 PHE HE1 H 7.02 0.01 1 493 64 65 PHE HE2 H 7.02 0.01 1 494 64 65 PHE HZ H 7.13 0.01 1 495 64 65 PHE N N 121.0 0.1 1 496 65 66 GLN H H 9.08 0.01 1 497 65 66 GLN HA H 5.30 0.01 1 498 65 66 GLN HB2 H 2.05 0.01 1 499 65 66 GLN HB3 H 1.93 0.01 1 500 65 66 GLN HG2 H 2.30 0.01 1 501 65 66 GLN HG3 H 2.30 0.01 1 502 65 66 GLN HE21 H 6.65 0.01 1 503 65 66 GLN HE22 H 7.54 0.01 1 504 65 66 GLN N N 118.9 0.1 1 505 65 66 GLN NE2 N 111.1 0.1 1 506 66 67 VAL H H 9.73 0.01 1 507 66 67 VAL HA H 3.70 0.01 1 508 66 67 VAL HB H 2.09 0.01 1 509 66 67 VAL HG1 H 0.73 0.01 1 510 66 67 VAL HG2 H 1.00 0.01 1 511 66 67 VAL N N 128.6 0.1 1 512 67 68 GLY H H 9.72 0.01 1 513 67 68 GLY HA2 H 4.42 0.01 1 514 67 68 GLY HA3 H 3.69 0.01 1 515 67 68 GLY N N 115.2 0.1 1 516 68 69 LYS H H 7.79 0.01 1 517 68 69 LYS HA H 4.83 0.01 1 518 68 69 LYS HB2 H 2.05 0.01 1 519 68 69 LYS HB3 H 1.83 0.01 1 520 68 69 LYS HG2 H 1.44 0.01 1 521 68 69 LYS HG3 H 1.48 0.01 1 522 68 69 LYS HD2 H 1.73 0.01 1 523 68 69 LYS HD3 H 1.73 0.01 1 524 68 69 LYS HE2 H 3.07 0.01 1 525 68 69 LYS HE3 H 3.07 0.01 1 526 68 69 LYS N N 121.1 0.1 1 527 69 70 GLU H H 8.94 0.01 1 528 69 70 GLU HA H 4.87 0.01 1 529 69 70 GLU HB2 H 1.87 0.01 1 530 69 70 GLU HB3 H 1.87 0.01 1 531 69 70 GLU HG2 H 1.90 0.01 1 532 69 70 GLU HG3 H 1.90 0.01 1 533 69 70 GLU N N 132.3 0.1 1 534 70 71 PHE H H 9.35 0.01 1 535 70 71 PHE HA H 5.10 0.01 1 536 70 71 PHE HB2 H 3.20 0.01 1 537 70 71 PHE HB3 H 3.16 0.01 1 538 70 71 PHE HD1 H 7.45 0.01 1 539 70 71 PHE HD2 H 7.45 0.01 1 540 70 71 PHE HE1 H 7.00 0.01 1 541 70 71 PHE HE2 H 7.00 0.01 1 542 70 71 PHE HZ H 6.51 0.01 1 543 70 71 PHE N N 125.0 0.1 1 544 71 72 GLU H H 8.72 0.01 1 545 71 72 GLU HA H 4.92 0.01 1 546 71 72 GLU HB2 H 2.15 0.01 1 547 71 72 GLU HB3 H 2.15 0.01 1 548 71 72 GLU HG2 H 1.94 0.01 1 549 71 72 GLU HG3 H 1.88 0.01 1 550 71 72 GLU N N 121.3 0.1 1 551 72 73 GLU H H 9.61 0.01 1 552 72 73 GLU HA H 4.55 0.01 1 553 72 73 GLU HB2 H 1.98 0.01 1 554 72 73 GLU HB3 H 1.98 0.01 1 555 72 73 GLU HG2 H 2.29 0.01 1 556 72 73 GLU HG3 H 2.29 0.01 1 557 72 73 GLU N N 135.3 0.1 1 558 73 74 ASP H H 9.17 0.01 1 559 73 74 ASP HA H 4.85 0.01 1 560 73 74 ASP HB2 H 2.72 0.01 1 561 73 74 ASP HB3 H 3.26 0.01 1 562 73 74 ASP N N 127.5 0.1 1 563 74 75 LEU H H 8.32 0.01 1 564 74 75 LEU HA H 4.45 0.01 1 565 74 75 LEU HB2 H 1.74 0.01 1 566 74 75 LEU HB3 H 1.89 0.01 1 567 74 75 LEU HG H 1.41 0.01 1 568 74 75 LEU HD1 H 0.66 0.01 1 569 74 75 LEU HD2 H 0.56 0.01 1 570 74 75 LEU N N 127.3 0.1 1 571 75 76 THR H H 8.21 0.01 1 572 75 76 THR HA H 4.33 0.01 1 573 75 76 THR HB H 4.01 0.01 1 574 75 76 THR HG2 H 1.21 0.01 1 575 75 76 THR N N 121.2 0.1 1 576 76 77 GLY H H 8.94 0.01 1 577 76 77 GLY HA2 H 3.69 0.01 1 578 76 77 GLY HA3 H 4.34 0.01 1 579 76 77 GLY N N 117.1 0.1 1 580 77 78 ILE H H 7.75 0.01 1 581 77 78 ILE HA H 4.02 0.01 1 582 77 78 ILE HB H 1.63 0.01 1 583 77 78 ILE HG12 H 0.47 0.01 1 584 77 78 ILE HG13 H 0.89 0.01 1 585 77 78 ILE HG2 H 0.63 0.01 1 586 77 78 ILE HD1 H -0.16 0.01 1 587 77 78 ILE N N 119.6 0.1 1 588 78 79 ASP H H 9.17 0.01 1 589 78 79 ASP HA H 4.56 0.01 1 590 78 79 ASP HB2 H 2.03 0.01 1 591 78 79 ASP HB3 H 2.88 0.01 1 592 78 79 ASP N N 114.6 0.1 1 593 79 80 ASP H H 7.95 0.01 1 594 79 80 ASP HA H 3.95 0.01 1 595 79 80 ASP HB2 H 2.91 0.01 1 596 79 80 ASP HB3 H 2.91 0.01 1 597 79 80 ASP N N 114.5 0.1 1 598 80 81 ARG H H 6.29 0.01 1 599 80 81 ARG HA H 4.56 0.01 1 600 80 81 ARG HB2 H 1.74 0.01 1 601 80 81 ARG HB3 H 1.49 0.01 1 602 80 81 ARG HG2 H 1.63 0.01 1 603 80 81 ARG HG3 H 1.37 0.01 1 604 80 81 ARG HD2 H 2.99 0.01 1 605 80 81 ARG HD3 H 2.99 0.01 1 606 80 81 ARG HE H 7.28 0.01 1 607 80 81 ARG HH21 H 6.72 0.01 1 608 80 81 ARG HH22 H 6.72 0.01 1 609 80 81 ARG N N 115.4 0.1 1 610 80 81 ARG NE N 85.5 0.1 1 611 80 81 ARG NH2 N 71.3 0.1 1 612 81 82 LYS H H 8.13 0.01 1 613 81 82 LYS HA H 5.46 0.01 1 614 81 82 LYS HB2 H 1.68 0.01 1 615 81 82 LYS HB3 H 1.68 0.01 1 616 81 82 LYS HG2 H 1.50 0.01 1 617 81 82 LYS HG3 H 1.34 0.01 1 618 81 82 LYS HD2 H 1.64 0.01 1 619 81 82 LYS HD3 H 1.64 0.01 1 620 81 82 LYS HE2 H 2.91 0.01 1 621 81 82 LYS HE3 H 2.91 0.01 1 622 81 82 LYS N N 117.6 0.1 1 623 82 83 CYS H H 8.83 0.01 1 624 82 83 CYS HA H 4.99 0.01 1 625 82 83 CYS HB2 H 2.26 0.01 1 626 82 83 CYS HB3 H 2.44 0.01 1 627 82 83 CYS HG H 1.15 0.01 1 628 82 83 CYS N N 120.8 0.1 1 629 83 84 MET H H 8.76 0.01 1 630 83 84 MET HA H 5.14 0.01 1 631 83 84 MET HB2 H 1.89 0.01 1 632 83 84 MET HB3 H 1.73 0.01 1 633 83 84 MET HG2 H 2.60 0.01 1 634 83 84 MET HG3 H 2.60 0.01 1 635 83 84 MET HE H 1.92 0.01 1 636 83 84 MET N N 120.1 0.1 1 637 84 85 THR H H 9.23 0.01 1 638 84 85 THR HA H 5.18 0.01 1 639 84 85 THR HB H 2.44 0.01 1 640 84 85 THR HG2 H 0.51 0.01 1 641 84 85 THR N N 130.7 0.1 1 642 85 86 THR H H 8.12 0.01 1 643 85 86 THR HA H 4.24 0.01 1 644 85 86 THR HB H 3.71 0.01 1 645 85 86 THR HG2 H 0.91 0.01 1 646 85 86 THR N N 118.3 0.1 1 647 86 87 VAL H H 9.47 0.01 1 648 86 87 VAL HA H 4.54 0.01 1 649 86 87 VAL HB H 1.57 0.01 1 650 86 87 VAL HG1 H 0.55 0.01 1 651 86 87 VAL HG2 H -0.01 0.01 1 652 86 87 VAL N N 132.7 0.1 1 653 87 88 SER H H 9.30 0.01 1 654 87 88 SER HA H 4.80 0.01 1 655 87 88 SER HB2 H 3.74 0.01 1 656 87 88 SER HB3 H 3.68 0.01 1 657 87 88 SER N N 121.1 0.1 1 658 88 89 TRP H H 8.69 0.01 1 659 88 89 TRP HA H 5.12 0.01 1 660 88 89 TRP HB2 H 3.15 0.01 1 661 88 89 TRP HB3 H 3.46 0.01 1 662 88 89 TRP HD1 H 7.39 0.01 1 663 88 89 TRP HE1 H 10.77 0.01 1 664 88 89 TRP HE3 H 7.79 0.01 1 665 88 89 TRP HZ2 H 7.57 0.01 1 666 88 89 TRP HZ3 H 7.15 0.01 1 667 88 89 TRP HH2 H 7.52 0.01 1 668 88 89 TRP N N 120.8 0.1 1 669 88 89 TRP NE1 N 129.9 0.1 1 670 89 90 ASP H H 9.51 0.01 1 671 89 90 ASP HA H 4.88 0.01 1 672 89 90 ASP HB2 H 2.73 0.01 1 673 89 90 ASP HB3 H 2.56 0.01 1 674 89 90 ASP N N 125.5 0.1 1 675 90 91 GLY H H 8.93 0.01 1 676 90 91 GLY HA2 H 3.63 0.01 1 677 90 91 GLY HA3 H 4.07 0.01 1 678 90 91 GLY N N 114.3 0.1 1 679 91 92 ASP H H 8.91 0.01 1 680 91 92 ASP HA H 4.69 0.01 1 681 91 92 ASP HB2 H 2.94 0.01 1 682 91 92 ASP HB3 H 2.64 0.01 1 683 91 92 ASP N N 128.3 0.1 1 684 92 93 LYS H H 8.10 0.01 1 685 92 93 LYS HA H 5.26 0.01 1 686 92 93 LYS HB2 H 2.18 0.01 1 687 92 93 LYS HB3 H 2.18 0.01 1 688 92 93 LYS HG2 H 1.34 0.01 1 689 92 93 LYS HG3 H 1.63 0.01 1 690 92 93 LYS HD2 H 1.74 0.01 1 691 92 93 LYS HD3 H 1.74 0.01 1 692 92 93 LYS HE2 H 2.91 0.01 1 693 92 93 LYS HE3 H 2.91 0.01 1 694 92 93 LYS N N 117.6 0.1 1 695 93 94 LEU H H 9.40 0.01 1 696 93 94 LEU HA H 4.81 0.01 1 697 93 94 LEU HB2 H 1.42 0.01 1 698 93 94 LEU HB3 H 1.63 0.01 1 699 93 94 LEU HG H 1.17 0.01 1 700 93 94 LEU HD1 H -0.16 0.01 1 701 93 94 LEU HD2 H 0.13 0.01 1 702 93 94 LEU N N 122.2 0.1 1 703 94 95 GLN H H 9.16 0.01 1 704 94 95 GLN HA H 5.10 0.01 1 705 94 95 GLN HB2 H 1.84 0.01 1 706 94 95 GLN HB3 H 1.73 0.01 1 707 94 95 GLN HG2 H 2.26 0.01 1 708 94 95 GLN HG3 H 2.41 0.01 1 709 94 95 GLN HE21 H 7.95 0.01 1 710 94 95 GLN HE22 H 6.90 0.01 1 711 94 95 GLN N N 123.1 0.1 1 712 94 95 GLN NE2 N 111.6 0.1 1 713 95 96 CYS H H 8.94 0.01 1 714 95 96 CYS HA H 4.72 0.01 1 715 95 96 CYS HB2 H -0.01 0.01 1 716 95 96 CYS HB3 H 0.31 0.01 1 717 95 96 CYS HG H 0.25 0.01 1 718 95 96 CYS N N 123.5 0.1 1 719 96 97 VAL H H 8.24 0.01 1 720 96 97 VAL HA H 4.25 0.01 1 721 96 97 VAL HB H 1.91 0.01 1 722 96 97 VAL HG1 H 0.87 0.01 1 723 96 97 VAL HG2 H 0.92 0.01 1 724 96 97 VAL N N 130.6 0.1 1 725 97 98 GLN H H 8.14 0.01 1 726 97 98 GLN HA H 4.61 0.01 1 727 97 98 GLN HB2 H 1.78 0.01 1 728 97 98 GLN HB3 H 1.78 0.01 1 729 97 98 GLN HG2 H 2.42 0.01 1 730 97 98 GLN HG3 H 2.42 0.01 1 731 97 98 GLN HE21 H 9.17 0.01 1 732 97 98 GLN HE22 H 5.78 0.01 1 733 97 98 GLN N N 127.1 0.1 1 734 97 98 GLN NE2 N 113.7 0.1 1 735 98 99 LYS H H 8.48 0.01 1 736 98 99 LYS HA H 4.38 0.01 1 737 98 99 LYS HB2 H 2.07 0.01 1 738 98 99 LYS HB3 H 1.95 0.01 1 739 98 99 LYS HG2 H 1.35 0.01 1 740 98 99 LYS HG3 H 1.53 0.01 1 741 98 99 LYS HD2 H 1.67 0.01 1 742 98 99 LYS HD3 H 1.67 0.01 1 743 98 99 LYS HE2 H 2.95 0.01 1 744 98 99 LYS HE3 H 2.95 0.01 1 745 98 99 LYS N N 125.8 0.1 1 746 99 100 GLY H H 8.47 0.01 1 747 99 100 GLY HA2 H 4.23 0.01 1 748 99 100 GLY HA3 H 3.99 0.01 1 749 99 100 GLY N N 114.6 0.1 1 750 100 101 GLU H H 8.27 0.01 1 751 100 101 GLU HA H 4.00 0.01 1 752 100 101 GLU HB2 H 2.04 0.01 1 753 100 101 GLU HB3 H 1.88 0.01 1 754 100 101 GLU HG2 H 2.32 0.01 1 755 100 101 GLU HG3 H 2.19 0.01 1 756 100 101 GLU N N 121.3 0.1 1 757 101 102 LYS H H 7.46 0.01 1 758 101 102 LYS HA H 4.57 0.01 1 759 101 102 LYS HB2 H 1.78 0.01 1 760 101 102 LYS HB3 H 1.78 0.01 1 761 101 102 LYS HG2 H 1.36 0.01 1 762 101 102 LYS HG3 H 1.24 0.01 1 763 101 102 LYS HD2 H 1.49 0.01 1 764 101 102 LYS HD3 H 1.49 0.01 1 765 101 102 LYS HE2 H 2.88 0.01 1 766 101 102 LYS HE3 H 2.88 0.01 1 767 101 102 LYS N N 114.5 0.1 1 768 102 103 GLU H H 9.51 0.01 1 769 102 103 GLU HA H 4.24 0.01 1 770 102 103 GLU HB2 H 1.96 0.01 1 771 102 103 GLU HB3 H 1.96 0.01 1 772 102 103 GLU HG2 H 2.36 0.01 1 773 102 103 GLU HG3 H 2.28 0.01 1 774 102 103 GLU N N 127.3 0.1 1 775 103 104 GLY H H 8.94 0.01 1 776 103 104 GLY HA2 H 3.74 0.01 1 777 103 104 GLY HA3 H 3.74 0.01 1 778 103 104 GLY N N 110.5 0.1 1 779 104 105 ARG H H 8.19 0.01 1 780 104 105 ARG HA H 5.40 0.01 1 781 104 105 ARG HB2 H 2.43 0.01 1 782 104 105 ARG HB3 H 1.18 0.01 1 783 104 105 ARG HG2 H 1.68 0.01 1 784 104 105 ARG HG3 H 1.68 0.01 1 785 104 105 ARG HD2 H 3.04 0.01 1 786 104 105 ARG HD3 H 2.70 0.01 1 787 104 105 ARG HE H 5.02 0.01 1 788 104 105 ARG HH11 H 9.82 0.01 1 789 104 105 ARG HH12 H 6.74 0.01 1 790 104 105 ARG HH21 H 7.96 0.01 1 791 104 105 ARG HH22 H 7.42 0.01 1 792 104 105 ARG N N 123.0 0.1 1 793 104 105 ARG NE N 79.6 0.1 1 794 104 105 ARG NH1 N 77.8 0.1 1 795 104 105 ARG NH2 N 77.4 0.1 1 796 105 106 GLY H H 8.91 0.01 1 797 105 106 GLY HA2 H 4.69 0.01 1 798 105 106 GLY HA3 H 4.02 0.01 1 799 105 106 GLY N N 116.9 0.1 1 800 106 107 TRP H H 8.62 0.01 1 801 106 107 TRP HA H 5.62 0.01 1 802 106 107 TRP HB2 H 3.43 0.01 1 803 106 107 TRP HB3 H 3.85 0.01 1 804 106 107 TRP HD1 H 6.87 0.01 1 805 106 107 TRP HE1 H 9.77 0.01 1 806 106 107 TRP HE3 H 7.01 0.01 1 807 106 107 TRP HZ2 H 6.71 0.01 1 808 106 107 TRP HZ3 H 6.42 0.01 1 809 106 107 TRP HH2 H 6.47 0.01 1 810 106 107 TRP N N 116.9 0.1 1 811 106 107 TRP NE1 N 132.4 0.1 1 812 107 108 THR H H 9.55 0.01 1 813 107 108 THR HA H 5.65 0.01 1 814 107 108 THR HB H 4.14 0.01 1 815 107 108 THR HG1 H 6.29 0.01 1 816 107 108 THR HG2 H 1.50 0.01 1 817 107 108 THR N N 116.8 0.1 1 818 108 109 GLN H H 10.02 0.01 1 819 108 109 GLN HA H 6.08 0.01 1 820 108 109 GLN HB2 H 1.96 0.01 1 821 108 109 GLN HB3 H 2.07 0.01 1 822 108 109 GLN HG2 H 2.13 0.01 1 823 108 109 GLN HG3 H 2.13 0.01 1 824 108 109 GLN HE21 H 3.69 0.01 1 825 108 109 GLN HE22 H 3.85 0.01 1 826 108 109 GLN N N 128.1 0.1 1 827 108 109 GLN NE2 N 98.7 0.1 1 828 109 110 TRP H H 9.55 0.01 1 829 109 110 TRP HA H 5.46 0.01 1 830 109 110 TRP HB2 H 3.79 0.01 1 831 109 110 TRP HB3 H 3.58 0.01 1 832 109 110 TRP HD1 H 7.05 0.01 1 833 109 110 TRP HE1 H 11.25 0.01 1 834 109 110 TRP HE3 H 7.24 0.01 1 835 109 110 TRP HZ2 H 7.41 0.01 1 836 109 110 TRP HZ3 H 6.92 0.01 1 837 109 110 TRP HH2 H 7.24 0.01 1 838 109 110 TRP N N 126.2 0.1 1 839 109 110 TRP NE1 N 133.9 0.1 1 840 110 111 ILE H H 9.42 0.01 1 841 110 111 ILE HA H 5.15 0.01 1 842 110 111 ILE HB H 1.59 0.01 1 843 110 111 ILE HG12 H 1.36 0.01 1 844 110 111 ILE HG13 H 1.36 0.01 1 845 110 111 ILE HG2 H 0.96 0.01 1 846 110 111 ILE HD1 H 0.61 0.01 1 847 110 111 ILE N N 121.1 0.1 1 848 111 112 GLU H H 9.08 0.01 1 849 111 112 GLU HA H 4.69 0.01 1 850 111 112 GLU HB2 H 2.00 0.01 1 851 111 112 GLU HB3 H 1.93 0.01 1 852 111 112 GLU HG2 H 2.29 0.01 1 853 111 112 GLU HG3 H 2.09 0.01 1 854 111 112 GLU N N 126.6 0.1 1 855 112 113 GLY H H 9.26 0.01 1 856 112 113 GLY HA2 H 3.73 0.01 1 857 112 113 GLY HA3 H 4.11 0.01 1 858 112 113 GLY N N 117.1 0.1 1 859 113 114 ASP H H 8.58 0.01 1 860 113 114 ASP HA H 4.86 0.01 1 861 113 114 ASP HB2 H 3.05 0.01 1 862 113 114 ASP HB3 H 2.77 0.01 1 863 113 114 ASP N N 127.3 0.1 1 864 114 115 GLU H H 8.44 0.01 1 865 114 115 GLU HA H 5.56 0.01 1 866 114 115 GLU HB2 H 1.76 0.01 1 867 114 115 GLU HB3 H 2.07 0.01 1 868 114 115 GLU HG2 H 2.64 0.01 1 869 114 115 GLU HG3 H 2.55 0.01 1 870 114 115 GLU N N 117.5 0.1 1 871 115 116 LEU H H 8.94 0.01 1 872 115 116 LEU HA H 4.45 0.01 1 873 115 116 LEU HB2 H 1.02 0.01 1 874 115 116 LEU HB3 H 1.02 0.01 1 875 115 116 LEU HG H 0.74 0.01 1 876 115 116 LEU HD1 H -0.16 0.01 1 877 115 116 LEU HD2 H -0.41 0.01 1 878 115 116 LEU N N 126.3 0.1 1 879 116 117 HIS H H 9.31 0.01 1 880 116 117 HIS HA H 4.31 0.01 1 881 116 117 HIS HB2 H 0.98 0.01 1 882 116 117 HIS HB3 H 0.55 0.01 1 883 116 117 HIS HD2 H 6.65 0.01 1 884 116 117 HIS HE1 H 8.05 0.01 1 885 116 117 HIS N N 127.6 0.1 1 886 117 118 LEU H H 8.58 0.01 1 887 117 118 LEU HA H 5.27 0.01 1 888 117 118 LEU HB2 H 1.74 0.01 1 889 117 118 LEU HB3 H 0.94 0.01 1 890 117 118 LEU HG H 1.20 0.01 1 891 117 118 LEU HD1 H 0.70 0.01 1 892 117 118 LEU HD2 H 0.50 0.01 1 893 117 118 LEU N N 123.0 0.1 1 894 118 119 GLU H H 9.46 0.01 1 895 118 119 GLU HA H 5.43 0.01 1 896 118 119 GLU HB2 H 2.22 0.01 1 897 118 119 GLU HB3 H 2.17 0.01 1 898 118 119 GLU HG2 H 2.48 0.01 1 899 118 119 GLU HG3 H 2.48 0.01 1 900 118 119 GLU N N 127.8 0.1 1 901 119 120 MET H H 9.41 0.01 1 902 119 120 MET HA H 5.12 0.01 1 903 119 120 MET HB2 H 2.00 0.01 1 904 119 120 MET HB3 H 1.32 0.01 1 905 119 120 MET HG2 H 2.12 0.01 1 906 119 120 MET HG3 H 1.72 0.01 1 907 119 120 MET HE H 1.61 0.01 1 908 119 120 MET N N 123.1 0.1 1 909 120 121 ARG H H 9.14 0.01 1 910 120 121 ARG HA H 6.01 0.01 1 911 120 121 ARG HB2 H 1.73 0.01 1 912 120 121 ARG HB3 H 1.86 0.01 1 913 120 121 ARG HG2 H 1.66 0.01 1 914 120 121 ARG HG3 H 1.57 0.01 1 915 120 121 ARG HD2 H 3.04 0.01 1 916 120 121 ARG HD3 H 3.31 0.01 1 917 120 121 ARG HE H 7.61 0.01 1 918 120 121 ARG N N 120.2 0.1 1 919 120 121 ARG NE N 83.6 0.1 1 920 121 122 ALA H H 8.55 0.01 1 921 121 122 ALA HA H 4.20 0.01 1 922 121 122 ALA HB H 1.22 0.01 1 923 121 122 ALA N N 119.4 0.1 1 924 122 123 GLU H H 8.94 0.01 1 925 122 123 GLU HA H 3.75 0.01 1 926 122 123 GLU HB2 H 1.87 0.01 1 927 122 123 GLU HB3 H 1.87 0.01 1 928 122 123 GLU HG2 H 2.36 0.01 1 929 122 123 GLU HG3 H 2.43 0.01 1 930 122 123 GLU N N 118.2 0.1 1 931 123 124 GLY H H 8.94 0.01 1 932 123 124 GLY HA2 H 4.18 0.01 1 933 123 124 GLY HA3 H 3.59 0.01 1 934 123 124 GLY N N 104.8 0.1 1 935 124 125 VAL H H 8.44 0.01 1 936 124 125 VAL HA H 4.21 0.01 1 937 124 125 VAL HB H 2.31 0.01 1 938 124 125 VAL HG1 H 0.89 0.01 1 939 124 125 VAL HG2 H 0.98 0.01 1 940 124 125 VAL N N 124.9 0.1 1 941 125 126 THR H H 8.59 0.01 1 942 125 126 THR HA H 5.36 0.01 1 943 125 126 THR HB H 3.92 0.01 1 944 125 126 THR HG2 H 1.12 0.01 1 945 125 126 THR N N 121.1 0.1 1 946 126 127 CYS H H 9.64 0.01 1 947 126 127 CYS HA H 5.20 0.01 1 948 126 127 CYS HB2 H 3.15 0.01 1 949 126 127 CYS HB3 H 1.90 0.01 1 950 126 127 CYS HG H 2.42 0.01 1 951 126 127 CYS N N 128.1 0.1 1 952 127 128 LYS H H 8.28 0.01 1 953 127 128 LYS HA H 5.42 0.01 1 954 127 128 LYS HB2 H 1.91 0.01 1 955 127 128 LYS HB3 H 1.72 0.01 1 956 127 128 LYS HG2 H 1.13 0.01 1 957 127 128 LYS HG3 H 1.13 0.01 1 958 127 128 LYS HD2 H 1.85 0.01 1 959 127 128 LYS HD3 H 1.85 0.01 1 960 127 128 LYS HE2 H 2.76 0.01 1 961 127 128 LYS HE3 H 2.76 0.01 1 962 127 128 LYS N N 128.2 0.1 1 963 128 129 GLN H H 9.61 0.01 1 964 128 129 GLN HA H 4.85 0.01 1 965 128 129 GLN HB2 H 1.89 0.01 1 966 128 129 GLN HB3 H 1.89 0.01 1 967 128 129 GLN HG2 H 2.17 0.01 1 968 128 129 GLN HG3 H 2.29 0.01 1 969 128 129 GLN HE21 H 6.27 0.01 1 970 128 129 GLN HE22 H 4.91 0.01 1 971 128 129 GLN N N 127.6 0.1 1 972 128 129 GLN NE2 N 105.4 0.1 1 973 129 130 VAL H H 7.49 0.01 1 974 129 130 VAL HA H 4.69 0.01 1 975 129 130 VAL HB H 1.59 0.01 1 976 129 130 VAL HG1 H 0.38 0.01 1 977 129 130 VAL HG2 H 0.34 0.01 1 978 129 130 VAL N N 120.0 0.1 1 979 130 131 PHE H H 9.40 0.01 1 980 130 131 PHE HA H 5.17 0.01 1 981 130 131 PHE HB2 H 2.86 0.01 1 982 130 131 PHE HB3 H 2.81 0.01 1 983 130 131 PHE HD1 H 6.87 0.01 1 984 130 131 PHE HD2 H 6.87 0.01 1 985 130 131 PHE HE1 H 7.16 0.01 1 986 130 131 PHE HE2 H 7.16 0.01 1 987 130 131 PHE HZ H 7.10 0.01 9 988 130 131 PHE N N 125.5 0.1 1 989 131 132 LYS H H 9.78 0.01 1 990 131 132 LYS HA H 5.33 0.01 1 991 131 132 LYS HB2 H 1.73 0.01 1 992 131 132 LYS HB3 H 2.00 0.01 1 993 131 132 LYS HG2 H 1.56 0.01 1 994 131 132 LYS HG3 H 1.56 0.01 1 995 131 132 LYS HD2 H 1.88 0.01 1 996 131 132 LYS HD3 H 1.88 0.01 1 997 131 132 LYS HE2 H 3.05 0.01 1 998 131 132 LYS HE3 H 3.05 0.01 1 999 131 132 LYS N N 123.8 0.1 1 1000 132 133 LYS H H 8.96 0.01 1 1001 132 133 LYS HA H 3.64 0.01 1 1002 132 133 LYS HB2 H 1.36 0.01 1 1003 132 133 LYS HB3 H 1.36 0.01 1 1004 132 133 LYS HG2 H 0.77 0.01 1 1005 132 133 LYS HG3 H -0.17 0.01 1 1006 132 133 LYS HD2 H 1.16 0.01 1 1007 132 133 LYS HD3 H 1.16 0.01 1 1008 132 133 LYS HE2 H 2.52 0.01 1 1009 132 133 LYS HE3 H 2.52 0.01 1 1010 132 133 LYS N N 129.5 0.1 1 1011 133 134 VAL H H 8.90 0.01 1 1012 133 134 VAL HA H 4.14 0.01 1 1013 133 134 VAL HB H 2.01 0.01 1 1014 133 134 VAL HG1 H 1.05 0.01 1 1015 133 134 VAL HG2 H 0.89 0.01 1 1016 133 134 VAL N N 126.4 0.1 1 1017 134 135 HIS H H 7.97 0.01 1 1018 134 135 HIS HA H 4.36 0.01 1 1019 134 135 HIS HB2 H 3.22 0.01 1 1020 134 135 HIS HB3 H 3.11 0.01 1 1021 134 135 HIS HD2 H 7.11 0.01 1 1022 134 135 HIS HE1 H 8.44 0.01 1 1023 134 135 HIS N N 125.6 0.1 1 stop_ save_ save_shift_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name retinol _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 RTL H21 H 1.49 0.01 1 2 . 1 RTL H22 H 1.73 0.01 1 3 . 1 RTL H31 H 2.07 0.01 9 4 . 1 RTL H32 H 1.72 0.01 2 5 . 1 RTL H41 H 2.40 0.01 1 6 . 1 RTL H42 H 2.01 0.01 1 7 . 1 RTL H7 H 6.63 0.01 1 8 . 1 RTL H8 H 6.38 0.01 1 9 . 1 RTL H10 H 6.07 0.01 1 10 . 1 RTL H11 H 6.69 0.01 1 11 . 1 RTL H12 H 6.41 0.01 1 12 . 1 RTL H14 H 5.26 0.01 1 13 . 1 RTL H151 H 3.00 0.01 1 14 . 1 RTL H152 H 2.17 0.01 1 15 . 1 RTL H161 H 1.15 0.01 1 16 . 1 RTL H162 H 1.15 0.01 1 17 . 1 RTL H163 H 1.15 0.01 1 18 . 1 RTL H171 H 1.12 0.01 1 19 . 1 RTL H172 H 1.12 0.01 1 20 . 1 RTL H173 H 1.12 0.01 1 21 . 1 RTL H181 H 1.72 0.01 1 22 . 1 RTL H182 H 1.72 0.01 1 23 . 1 RTL H183 H 1.72 0.01 1 24 . 1 RTL H191 H 2.07 0.01 1 25 . 1 RTL H192 H 2.07 0.01 1 26 . 1 RTL H193 H 2.07 0.01 1 27 . 1 RTL H201 H 0.91 0.01 1 28 . 1 RTL H202 H 0.91 0.01 1 29 . 1 RTL H203 H 0.91 0.01 1 stop_ save_