data_4682 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain 1H, 13C, and 15N Chemical Shift Assignments for holo-CRBP II ; _BMRB_accession_number 4682 _BMRB_flat_file_name bmr4682.str _Entry_type original _Submission_date 2000-03-06 _Accession_date 2000-03-06 _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 Lu Jianyun . . 2 Lin Chan-Lan . . 3 Tang Changguo . . 4 Ponder Jay W. . 5 Kao Jeff L.F. . 6 Cistola David P. . 7 Li Ellen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1324 "13C chemical shifts" 544 "15N chemical shifts" 304 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-08-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4681 'apo CRBP-II' stop_ _Original_release_date 2000-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Binding of retinol induces changes in rat cellular retinol-binding protein II conformation and backbone dynamics ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20344924 _PubMed_ID 10884357 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lu Jianyun . . 2 Lin Chan-Lan . . 3 Tang Changguo . . 4 Ponder Jay W. . 5 Kao Jeff L.F. . 6 Cistola David P. . 7 Li Ellen . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 300 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 619 _Page_last 632 _Year 2000 _Details . loop_ _Keyword 'cellular retinol-binding protein' 'lipid-binding protein' NMR structure 'lipid transport' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 1004749 _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full . _Citation_title 'Crystal structures of holo and apo-cellular retinol-binding protein II.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8487303 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Winter 'N S' S. . 2 Bratt 'J M' M. . 3 Banaszak 'L J' J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 230 _Journal_issue 4 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1247 _Page_last 1259 _Year 1993 _Details ; Apo and holo-cellular retinol-binding protein II have been crystallized, and their crystal structures have been determined to 2.1 A and 1.9 A respectively. The apo and holo-crystals have different but related triclinic space groups. The X-ray phases for both structures were determined using the molecular replacement method. The crystal co-ordinates were refined to an R-factor of 0.200 for apo, and 0.173 for holo-cellular retinol-binding protein II. The holo and apo-models have nearly the same tertiary structures. Cellular retinol-binding protein II consists of a ten-stranded anti-parallel beta-barrel with the ligand binding cavity within the barrel. Two alpha-helices cover the open end of the beta-barrel making it almost solvent inaccessible. A single portal large enough to admit a water molecule was observed opening into the binding cavity. Exogenously added retinol was found within the cavity of each holo-cellular retinol-binding protein II molecule. Each retinol was surrounded by both polar and non-polar residues. The hydroxyl group of the bound retinol hydrogen bonds to the amide group of glutamine 108. The overall conformation of the bound retinol was derived from the four different molecules of holo-cellular retinol-binding protein II present in the triclinic form. The four copies of bound retinol had essentially the same conformation as found in crystalline retinaldehyde. ; save_ ################################## # Molecular system description # ################################## save_system_Holo_CRBP_II _Saveframe_category molecular_system _Mol_system_name 'Rat holo-cellular retinol-binding protein II' _Abbreviation_common 'Holo CRBP II' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Holo CRBP II' $Holo-CRBP_II RTL $RTL stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'retinol transport' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Holo-CRBP_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Holo cellular retinol-binding protein II' _Abbreviation_common 'Holo CRBP II' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; MTKDQNGTWEMESNENFEGY MKALDIDFATRKIAVRLTQT KIIVQDGDNFKTKTNSTFRN YDLDFTVGVEFDEHTKGLDG RNVKTLVTWEGNTLVCVQKG EKENRGWKQWVEGDKLYLEL TCGDQVCRQVFKKK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LYS 4 ASP 5 GLN 6 ASN 7 GLY 8 THR 9 TRP 10 GLU 11 MET 12 GLU 13 SER 14 ASN 15 GLU 16 ASN 17 PHE 18 GLU 19 GLY 20 TYR 21 MET 22 LYS 23 ALA 24 LEU 25 ASP 26 ILE 27 ASP 28 PHE 29 ALA 30 THR 31 ARG 32 LYS 33 ILE 34 ALA 35 VAL 36 ARG 37 LEU 38 THR 39 GLN 40 THR 41 LYS 42 ILE 43 ILE 44 VAL 45 GLN 46 ASP 47 GLY 48 ASP 49 ASN 50 PHE 51 LYS 52 THR 53 LYS 54 THR 55 ASN 56 SER 57 THR 58 PHE 59 ARG 60 ASN 61 TYR 62 ASP 63 LEU 64 ASP 65 PHE 66 THR 67 VAL 68 GLY 69 VAL 70 GLU 71 PHE 72 ASP 73 GLU 74 HIS 75 THR 76 LYS 77 GLY 78 LEU 79 ASP 80 GLY 81 ARG 82 ASN 83 VAL 84 LYS 85 THR 86 LEU 87 VAL 88 THR 89 TRP 90 GLU 91 GLY 92 ASN 93 THR 94 LEU 95 VAL 96 CYS 97 VAL 98 GLN 99 LYS 100 GLY 101 GLU 102 LYS 103 GLU 104 ASN 105 ARG 106 GLY 107 TRP 108 LYS 109 GLN 110 TRP 111 VAL 112 GLU 113 GLY 114 ASP 115 LYS 116 LEU 117 TYR 118 LEU 119 GLU 120 LEU 121 THR 122 CYS 123 GLY 124 ASP 125 GLN 126 VAL 127 CYS 128 ARG 129 GLN 130 VAL 131 PHE 132 LYS 133 LYS 134 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 4681 "Apo cellular retinol-binding protein II" 100.00 134 100.00 100.00 4.29e-91 PDB 1B4M "Nmr Structure Of Apo Cellular Retinol-Binding Protein Ii, 24 Structures" 100.00 134 100.00 100.00 4.29e-91 PDB 1EII "Nmr Structure Of Holo Cellular Retinol-Binding Protein Ii" 100.00 134 100.00 100.00 4.29e-91 PDB 1OPA "The Crystal Structures Of Holo-And Apo-Cellular Retinol Binding Protein Ii" 100.00 134 100.00 100.00 4.29e-91 PDB 1OPB "The Crystal Structures Of Holo-and Apo-cellular Retinol Binding Protein Ii" 100.00 134 100.00 100.00 4.29e-91 DBJ BAB22708 "unnamed protein product [Mus musculus]" 100.00 134 97.76 98.51 2.97e-89 EMBL CAA52268 "mCRBPII [Mus musculus]" 100.00 134 98.51 99.25 6.95e-90 GB AAA42022 "cellular retinol-binding protein II [Rattus norvegicus]" 100.00 134 100.00 100.00 4.29e-91 GB AAI25552 "Retinol binding protein 2, cellular [Mus musculus]" 100.00 134 98.51 99.25 6.95e-90 GB AAI25554 "Retinol binding protein 2, cellular [Mus musculus]" 100.00 134 98.51 99.25 6.95e-90 GB EDL20985 "retinol binding protein 2, cellular [Mus musculus]" 100.00 134 98.51 99.25 6.95e-90 GB EDL77463 "retinol binding protein 2, cellular, isoform CRA_a [Rattus norvegicus]" 100.00 134 100.00 100.00 4.29e-91 REF NP_033060 "retinol-binding protein 2 [Mus musculus]" 100.00 134 98.51 99.25 6.95e-90 REF NP_036772 "retinol-binding protein 2 [Rattus norvegicus]" 100.00 134 100.00 100.00 4.29e-91 REF XP_006243669 "PREDICTED: retinol-binding protein 2 isoform X1 [Rattus norvegicus]" 100.00 134 100.00 100.00 4.29e-91 SP P06768 "RecName: Full=Retinol-binding protein 2; AltName: Full=Cellular retinol-binding protein II; Short=CRBP-II" 100.00 134 100.00 100.00 4.29e-91 SP Q08652 "RecName: Full=Retinol-binding protein 2; AltName: Full=Cellular retinol-binding protein II; Short=CRBP-II" 100.00 134 98.51 99.25 6.95e-90 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 Thu Aug 25 10:01:17 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 _Organ _Cell_type _Fraction $Holo-CRBP_II 'norway rat' 10116 Eukaryota Metazoa Rattus norvegicus 'small intestine' enterocyte cytoplasm 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 $Holo-CRBP_II 'recombinant technology' 'E. coli' Escherichia coli JM101 plasmid pMON-CRBPII stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Holo-CRBP_II . mM 1.0 2.0 '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Holo-CRBP_II 1.5 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Holo-CRBP_II 1.5 mM '[U-99% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_Ex-con_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.2 pH temperature 298 1 K 'ionic strength' 0.081 0.01 M stop_ save_ save_Ex-con_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 pH temperature 298 1 K 'ionic strength' 0.079 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical external_to_the_sample parallel_to_Bo 1.0 DSS C 13 'methyl protons' ppm 0.00 external indirect cylindrical external_to_the_sample parallel_to_Bo 0.251449530 'ammonium chloride' N 15 nitrogen ppm 0.00 external direct cylindrical external_to_the_sample parallel_to_Bo . 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_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-con_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name RTL _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 C16 C 29.1 0.15 . 2 . 1 RTL C17 C 30.3 0.15 . 3 . 1 RTL C18 C 22.6 0.15 . 4 . 1 RTL C19 C 14.4 0.15 . 5 . 1 RTL C4 C 35.6 0.15 . 6 . 1 RTL C8 C 135.7 0.15 . 7 . 1 RTL H10 H 6.09 0.025 . 8 . 1 RTL H11 H 6.33 0.025 . 9 . 1 RTL H12 H 6.56 0.025 . 10 . 1 RTL H14 H 5.73 0.025 . 11 . 1 RTL H151 H 3.56 0.025 . 12 . 1 RTL H152 H 2.95 0.025 . 13 . 1 RTL H16 H 1.09 0.025 . 14 . 1 RTL H17 H 1.08 0.025 . 15 . 1 RTL H18 H 1.58 0.025 . 16 . 1 RTL H19 H 1.99 0.025 . 17 . 1 RTL H20 H 0.40 0.025 . 18 . 1 RTL H21 H 1.65 0.025 . 19 . 1 RTL H22 H 1.65 0.025 . 20 . 1 RTL H31 H 1.85 0.025 . 21 . 1 RTL H32 H 1.85 0.025 . 22 . 1 RTL H41 H 2.10 0.025 . 23 . 1 RTL H42 H 2.10 0.025 . 24 . 1 RTL H7 H 6.67 0.025 . 25 . 1 RTL H8 H 6.32 0.025 . stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-con_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Holo CRBP II' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 THR C C 172.4 0.33 . 2 . 2 THR CA C 60.2 0.33 . 3 . 2 THR CB C 69.9 0.33 . 4 . 2 THR CG2 C 21.1 0.33 . 5 . 2 THR HA H 4.73 0.025 . 6 . 2 THR HB H 4.39 0.025 . 7 . 2 THR HG2 H 1.41 0.025 . 8 . 3 LYS C C 173.7 0.33 . 9 . 3 LYS CA C 57.4 0.33 . 10 . 3 LYS CB C 33.3 0.33 . 11 . 3 LYS CD C 29.3 0.33 . 12 . 3 LYS CE C 41.5 0.33 . 13 . 3 LYS CG C 26.2 0.33 . 14 . 3 LYS H H 8.52 0.025 . 15 . 3 LYS HA H 4.37 0.025 . 16 . 3 LYS HB2 H 1.77 0.025 . 17 . 3 LYS HB3 H 1.38 0.025 . 18 . 3 LYS HD2 H 1.00 0.025 . 19 . 3 LYS HD3 H 0.65 0.025 . 20 . 3 LYS HE2 H 2.01 0.025 . 21 . 3 LYS HE3 H 1.81 0.025 . 22 . 3 LYS HG2 H 1.23 0.025 . 23 . 3 LYS HG3 H 0.45 0.025 . 24 . 3 LYS N N 127.9 0.64 . 25 . 4 ASP C C 175.1 0.33 . 26 . 4 ASP CA C 54.3 0.33 . 27 . 4 ASP CB C 40.9 0.33 . 28 . 4 ASP H H 7.94 0.025 . 29 . 4 ASP HA H 4.83 0.025 . 30 . 4 ASP HB2 H 3.06 0.025 . 31 . 4 ASP HB3 H 2.53 0.025 . 32 . 4 ASP N N 121.2 0.64 . 33 . 5 GLN C C 174.1 0.33 . 34 . 5 GLN CA C 55.7 0.33 . 35 . 5 GLN CB C 27.9 0.33 . 36 . 5 GLN CG C 33.2 0.33 . 37 . 5 GLN H H 10.14 0.025 . 38 . 5 GLN HA H 4.68 0.025 . 39 . 5 GLN HB2 H 2.37 0.025 . 40 . 5 GLN HB3 H 2.09 0.025 . 41 . 5 GLN HE21 H 8.06 0.025 . 42 . 5 GLN HE22 H 5.47 0.025 . 43 . 5 GLN HG2 H 2.20 0.025 . 44 . 5 GLN HG3 H 2.20 0.025 . 45 . 5 GLN N N 129.6 0.64 . 46 . 5 GLN NE2 N 106.0 0.64 . 47 . 6 ASN C C 175.8 0.33 . 48 . 6 ASN CA C 55.8 0.33 . 49 . 6 ASN CB C 40.9 0.33 . 50 . 6 ASN H H 8.03 0.025 . 51 . 6 ASN HA H 4.36 0.025 . 52 . 6 ASN HB2 H 3.06 0.025 . 53 . 6 ASN HB3 H 2.52 0.025 . 54 . 6 ASN HD21 H 9.08 0.025 . 55 . 6 ASN HD22 H 7.56 0.025 . 56 . 6 ASN N N 119.2 0.64 . 57 . 6 ASN ND2 N 123.4 0.64 . 58 . 7 GLY C C 170.4 0.33 . 59 . 7 GLY CA C 44.8 0.33 . 60 . 7 GLY H H 8.73 0.025 . 61 . 7 GLY HA2 H 4.04 0.025 . 62 . 7 GLY HA3 H 3.70 0.025 . 63 . 7 GLY N N 109.8 0.64 . 64 . 8 THR C C 171.6 0.33 . 65 . 8 THR CA C 62.5 0.33 . 66 . 8 THR CB C 69.6 0.33 . 67 . 8 THR CG2 C 21.5 0.33 . 68 . 8 THR H H 8.09 0.025 . 69 . 8 THR HA H 4.92 0.025 . 70 . 8 THR HB H 3.83 0.025 . 71 . 8 THR HG2 H 1.08 0.025 . 72 . 8 THR N N 120.1 0.64 . 73 . 9 TRP C C 174.4 0.33 . 74 . 9 TRP CA C 54.7 0.33 . 75 . 9 TRP CB C 31.0 0.33 . 76 . 9 TRP H H 9.48 0.025 . 77 . 9 TRP HA H 5.20 0.025 . 78 . 9 TRP HB2 H 3.05 0.025 . 79 . 9 TRP HB3 H 2.81 0.025 . 80 . 9 TRP HD1 H 7.02 0.025 . 81 . 9 TRP HE1 H 8.88 0.025 . 82 . 9 TRP HE3 H 6.66 0.025 . 83 . 9 TRP HH2 H 7.15 0.025 . 84 . 9 TRP HZ2 H 6.82 0.025 . 85 . 9 TRP HZ3 H 7.30 0.025 . 86 . 9 TRP N N 129.7 0.64 . 87 . 9 TRP NE1 N 129.3 0.64 . 88 . 10 GLU C C 175.4 0.33 . 89 . 10 GLU CA C 55.2 0.33 . 90 . 10 GLU CB C 33.1 0.33 . 91 . 10 GLU CG C 36.6 0.33 . 92 . 10 GLU H H 9.75 0.025 . 93 . 10 GLU HA H 5.24 0.025 . 94 . 10 GLU HB2 H 2.13 0.025 . 95 . 10 GLU HB3 H 2.03 0.025 . 96 . 10 GLU HG2 H 2.26 0.025 . 97 . 10 GLU HG3 H 2.26 0.025 . 98 . 10 GLU N N 128.5 0.64 . 99 . 11 MET C C 173.3 0.33 . 100 . 11 MET CA C 58.6 0.33 . 101 . 11 MET CB C 37.1 0.33 . 102 . 11 MET CG C 31.8 0.33 . 103 . 11 MET H H 8.50 0.025 . 104 . 11 MET HA H 3.33 0.025 . 105 . 11 MET HB2 H 2.08 0.025 . 106 . 11 MET HB3 H 2.08 0.025 . 107 . 11 MET HG2 H 2.11 0.025 . 108 . 11 MET HG3 H 1.34 0.025 . 109 . 11 MET N N 131.6 0.64 . 110 . 12 GLU C C 174.5 0.33 . 111 . 12 GLU CA C 55.9 0.33 . 112 . 12 GLU CB C 32.9 0.33 . 113 . 12 GLU CG C 36.5 0.33 . 114 . 12 GLU H H 9.66 0.025 . 115 . 12 GLU HA H 4.57 0.025 . 116 . 12 GLU HB2 H 1.86 0.025 . 117 . 12 GLU HB3 H 1.86 0.025 . 118 . 12 GLU HG2 H 2.14 0.025 . 119 . 12 GLU HG3 H 2.01 0.025 . 120 . 12 GLU N N 129.2 0.64 . 121 . 13 SER C C 171.6 0.33 . 122 . 13 SER CA C 57.6 0.33 . 123 . 13 SER CB C 65.0 0.33 . 124 . 13 SER H H 7.67 0.025 . 125 . 13 SER HA H 4.58 0.025 . 126 . 13 SER HB2 H 3.83 0.025 . 127 . 13 SER HB3 H 3.72 0.025 . 128 . 13 SER N N 115.7 0.64 . 129 . 14 ASN C C 173.1 0.33 . 130 . 14 ASN CA C 52.8 0.33 . 131 . 14 ASN CB C 38.7 0.33 . 132 . 14 ASN H H 8.59 0.025 . 133 . 14 ASN HA H 4.94 0.025 . 134 . 14 ASN HB2 H 2.90 0.025 . 135 . 14 ASN HB3 H 2.78 0.025 . 136 . 14 ASN HD21 H 7.36 0.025 . 137 . 14 ASN HD22 H 6.90 0.025 . 138 . 14 ASN N N 124.6 0.64 . 139 . 14 ASN ND2 N 115.8 0.64 . 140 . 15 GLU C C 175.7 0.33 . 141 . 15 GLU CA C 55.5 0.33 . 142 . 15 GLU CB C 32.1 0.33 . 143 . 15 GLU CG C 36.3 0.33 . 144 . 15 GLU H H 8.95 0.025 . 145 . 15 GLU HA H 4.68 0.025 . 146 . 15 GLU HB2 H 2.28 0.025 . 147 . 15 GLU HB3 H 2.17 0.025 . 148 . 15 GLU HG2 H 2.44 0.025 . 149 . 15 GLU HG3 H 2.32 0.025 . 150 . 15 GLU N N 129.5 0.64 . 151 . 16 ASN C C 175.1 0.33 . 152 . 16 ASN CA C 56.1 0.33 . 153 . 16 ASN CB C 37.3 0.33 . 154 . 16 ASN H H 9.57 0.025 . 155 . 16 ASN HA H 4.79 0.025 . 156 . 16 ASN HB2 H 4.06 0.025 . 157 . 16 ASN HB3 H 2.61 0.025 . 158 . 16 ASN HD21 H 7.52 0.025 . 159 . 16 ASN HD22 H 7.36 0.025 . 160 . 16 ASN N N 124.7 0.64 . 161 . 16 ASN ND2 N 113.3 0.64 . 162 . 17 PHE C C 177.7 0.33 . 163 . 17 PHE CA C 59.1 0.33 . 164 . 17 PHE CB C 38.6 0.33 . 165 . 17 PHE H H 8.15 0.025 . 166 . 17 PHE HA H 5.09 0.025 . 167 . 17 PHE HB2 H 3.67 0.025 . 168 . 17 PHE HB3 H 2.88 0.025 . 169 . 17 PHE HD1 H 7.56 0.025 . 170 . 17 PHE HD2 H 7.56 0.025 . 171 . 17 PHE HE1 H 7.46 0.025 . 172 . 17 PHE HE2 H 7.46 0.025 . 173 . 17 PHE N N 123.6 0.64 . 174 . 18 GLU C C 176.6 0.33 . 175 . 18 GLU CA C 60.0 0.33 . 176 . 18 GLU CB C 29.4 0.33 . 177 . 18 GLU CG C 36.4 0.33 . 178 . 18 GLU H H 9.30 0.025 . 179 . 18 GLU HA H 3.80 0.025 . 180 . 18 GLU HB2 H 2.16 0.025 . 181 . 18 GLU HB3 H 1.94 0.025 . 182 . 18 GLU HG2 H 2.34 0.025 . 183 . 18 GLU HG3 H 2.07 0.025 . 184 . 18 GLU N N 121.0 0.64 . 185 . 19 GLY C C 175.7 0.33 . 186 . 19 GLY CA C 47.6 0.33 . 187 . 19 GLY H H 6.90 0.025 . 188 . 19 GLY HA2 H 4.29 0.025 . 189 . 19 GLY HA3 H 3.68 0.025 . 190 . 19 GLY N N 109.0 0.64 . 191 . 20 TYR C C 174.2 0.33 . 192 . 20 TYR CA C 61.7 0.33 . 193 . 20 TYR CB C 39.8 0.33 . 194 . 20 TYR H H 7.33 0.025 . 195 . 20 TYR HA H 4.00 0.025 . 196 . 20 TYR HB2 H 3.10 0.025 . 197 . 20 TYR HB3 H 2.97 0.025 . 198 . 20 TYR HD1 H 6.79 0.025 . 199 . 20 TYR HD2 H 6.79 0.025 . 200 . 20 TYR HE1 H 6.57 0.025 . 201 . 20 TYR HE2 H 6.57 0.025 . 202 . 20 TYR N N 124.6 0.64 . 203 . 21 MET C C 177.5 0.33 . 204 . 21 MET CA C 60.3 0.33 . 205 . 21 MET CB C 34.8 0.33 . 206 . 21 MET CG C 32.5 0.33 . 207 . 21 MET H H 8.13 0.025 . 208 . 21 MET HA H 3.42 0.025 . 209 . 21 MET HB2 H 1.37 0.025 . 210 . 21 MET HB3 H 1.37 0.025 . 211 . 21 MET HG2 H 2.09 0.025 . 212 . 21 MET HG3 H 1.51 0.025 . 213 . 21 MET N N 117.1 0.64 . 214 . 22 LYS C C 179.4 0.33 . 215 . 22 LYS CA C 60.3 0.33 . 216 . 22 LYS CB C 32.3 0.33 . 217 . 22 LYS CD C 29.8 0.33 . 218 . 22 LYS CE C 41.9 0.33 . 219 . 22 LYS CG C 26.0 0.33 . 220 . 22 LYS H H 8.59 0.025 . 221 . 22 LYS HA H 3.87 0.025 . 222 . 22 LYS HB2 H 2.00 0.025 . 223 . 22 LYS HB3 H 1.78 0.025 . 224 . 22 LYS HD2 H 1.65 0.025 . 225 . 22 LYS HD3 H 1.65 0.025 . 226 . 22 LYS HE2 H 2.96 0.025 . 227 . 22 LYS HE3 H 2.96 0.025 . 228 . 22 LYS HG2 H 1.49 0.025 . 229 . 22 LYS HG3 H 1.34 0.025 . 230 . 22 LYS N N 123.3 0.64 . 231 . 23 ALA C C 176.7 0.33 . 232 . 23 ALA CA C 54.7 0.33 . 233 . 23 ALA CB C 17.7 0.33 . 234 . 23 ALA H H 7.94 0.025 . 235 . 23 ALA HA H 4.13 0.025 . 236 . 23 ALA HB H 1.47 0.025 . 237 . 23 ALA N N 127.9 0.64 . 238 . 24 LEU C C 175.7 0.33 . 239 . 24 LEU CA C 54.7 0.33 . 240 . 24 LEU CB C 44.0 0.33 . 241 . 24 LEU CD1 C 25.6 0.33 . 242 . 24 LEU CD2 C 23.7 0.33 . 243 . 24 LEU CG C 25.9 0.33 . 244 . 24 LEU H H 6.84 0.025 . 245 . 24 LEU HA H 3.89 0.025 . 246 . 24 LEU HB2 H 1.62 0.025 . 247 . 24 LEU HB3 H 1.62 0.025 . 248 . 24 LEU HD1 H 0.27 0.025 . 249 . 24 LEU HD2 H 0.58 0.025 . 250 . 24 LEU HG H 1.23 0.025 . 251 . 24 LEU N N 118.1 0.64 . 252 . 25 ASP C C 174.9 0.33 . 253 . 25 ASP CA C 55.5 0.33 . 254 . 25 ASP CB C 40.2 0.33 . 255 . 25 ASP H H 7.94 0.025 . 256 . 25 ASP HA H 4.23 0.025 . 257 . 25 ASP HB2 H 3.15 0.025 . 258 . 25 ASP HB3 H 2.86 0.025 . 259 . 25 ASP N N 115.8 0.64 . 260 . 26 ILE C C 175.2 0.33 . 261 . 26 ILE CA C 61.7 0.33 . 262 . 26 ILE CB C 36.7 0.33 . 263 . 26 ILE CD1 C 12.1 0.33 . 264 . 26 ILE CG1 C 28.3 0.33 . 265 . 26 ILE CG2 C 17.4 0.33 . 266 . 26 ILE H H 7.59 0.025 . 267 . 26 ILE HA H 3.89 0.025 . 268 . 26 ILE HB H 1.38 0.025 . 269 . 26 ILE HD1 H 0.55 0.025 . 270 . 26 ILE HG12 H 1.25 0.025 . 271 . 26 ILE HG13 H 1.25 0.025 . 272 . 26 ILE HG2 H 1.02 0.025 . 273 . 26 ILE N N 123.5 0.64 . 274 . 27 ASP C C 174.6 0.33 . 275 . 27 ASP CA C 54.7 0.33 . 276 . 27 ASP CB C 42.3 0.33 . 277 . 27 ASP H H 8.38 0.025 . 278 . 27 ASP HA H 4.43 0.025 . 279 . 27 ASP HB2 H 3.01 0.025 . 280 . 27 ASP HB3 H 2.82 0.025 . 281 . 27 ASP N N 131.0 0.64 . 282 . 28 PHE C C 174.9 0.33 . 283 . 28 PHE CA C 62.0 0.33 . 284 . 28 PHE CB C 39.8 0.33 . 285 . 28 PHE H H 8.84 0.025 . 286 . 28 PHE HA H 3.89 0.025 . 287 . 28 PHE HB2 H 3.29 0.025 . 288 . 28 PHE HB3 H 3.10 0.025 . 289 . 28 PHE HD1 H 7.25 0.025 . 290 . 28 PHE HD2 H 7.25 0.025 . 291 . 28 PHE HE1 H 7.07 0.025 . 292 . 28 PHE HE2 H 7.07 0.025 . 293 . 28 PHE N N 125.2 0.64 . 294 . 29 ALA C C 179.7 0.33 . 295 . 29 ALA CA C 55.1 0.33 . 296 . 29 ALA CB C 18.0 0.33 . 297 . 29 ALA H H 8.38 0.025 . 298 . 29 ALA HA H 3.85 0.025 . 299 . 29 ALA HB H 1.47 0.025 . 300 . 29 ALA N N 123.8 0.64 . 301 . 30 THR C C 175.3 0.33 . 302 . 30 THR CA C 67.0 0.33 . 303 . 30 THR CB C 67.4 0.33 . 304 . 30 THR CG2 C 21.6 0.33 . 305 . 30 THR H H 7.88 0.025 . 306 . 30 THR HA H 3.71 0.025 . 307 . 30 THR HB H 4.13 0.025 . 308 . 30 THR HG2 H 1.23 0.025 . 309 . 30 THR N N 119.0 0.64 . 310 . 31 ARG C C 176.9 0.33 . 311 . 31 ARG CA C 60.4 0.33 . 312 . 31 ARG CB C 30.8 0.33 . 313 . 31 ARG CD C 44.4 0.33 . 314 . 31 ARG CG C 28.0 0.33 . 315 . 31 ARG H H 8.35 0.025 . 316 . 31 ARG HA H 3.69 0.025 . 317 . 31 ARG HB2 H 1.98 0.025 . 318 . 31 ARG HB3 H 1.62 0.025 . 319 . 31 ARG HD2 H 3.08 0.025 . 320 . 31 ARG HD3 H 2.96 0.025 . 321 . 31 ARG HG2 H 1.96 0.025 . 322 . 31 ARG HG3 H 1.29 0.025 . 323 . 31 ARG N N 123.5 0.64 . 324 . 32 LYS C C 177.8 0.33 . 325 . 32 LYS CA C 58.2 0.33 . 326 . 32 LYS CB C 31.8 0.33 . 327 . 32 LYS CD C 29.0 0.33 . 328 . 32 LYS CE C 42.1 0.33 . 329 . 32 LYS CG C 24.5 0.33 . 330 . 32 LYS H H 7.83 0.025 . 331 . 32 LYS HA H 3.76 0.025 . 332 . 32 LYS HB2 H 1.56 0.025 . 333 . 32 LYS HB3 H 1.56 0.025 . 334 . 32 LYS HD2 H 1.46 0.025 . 335 . 32 LYS HD3 H 1.46 0.025 . 336 . 32 LYS HE2 H 2.80 0.025 . 337 . 32 LYS HE3 H 2.67 0.025 . 338 . 32 LYS HG2 H 1.14 0.025 . 339 . 32 LYS HG3 H 1.14 0.025 . 340 . 32 LYS N N 118.7 0.64 . 341 . 33 ILE C C 177.6 0.33 . 342 . 33 ILE CA C 63.5 0.33 . 343 . 33 ILE CB C 39.1 0.33 . 344 . 33 ILE CD1 C 13.4 0.33 . 345 . 33 ILE CG1 C 28.8 0.33 . 346 . 33 ILE CG2 C 16.2 0.33 . 347 . 33 ILE H H 6.84 0.025 . 348 . 33 ILE HA H 3.64 0.025 . 349 . 33 ILE HB H 1.30 0.025 . 350 . 33 ILE HD1 H 0.61 0.025 . 351 . 33 ILE HG12 H 1.51 0.025 . 352 . 33 ILE HG13 H 0.84 0.025 . 353 . 33 ILE HG2 H 0.10 0.025 . 354 . 33 ILE N N 120.3 0.64 . 355 . 34 ALA C C 179.2 0.33 . 356 . 34 ALA CA C 54.5 0.33 . 357 . 34 ALA CB C 19.6 0.33 . 358 . 34 ALA H H 8.27 0.025 . 359 . 34 ALA HA H 4.13 0.025 . 360 . 34 ALA HB H 1.40 0.025 . 361 . 34 ALA N N 122.5 0.64 . 362 . 35 VAL C C 174.9 0.33 . 363 . 35 VAL CA C 65.3 0.33 . 364 . 35 VAL CB C 31.7 0.33 . 365 . 35 VAL CG1 C 21.6 0.33 . 366 . 35 VAL CG2 C 21.2 0.33 . 367 . 35 VAL H H 8.20 0.025 . 368 . 35 VAL HA H 4.15 0.025 . 369 . 35 VAL HB H 2.37 0.025 . 370 . 35 VAL HG1 H 1.17 0.025 . 371 . 35 VAL HG2 H 1.09 0.025 . 372 . 35 VAL N N 117.1 0.64 . 373 . 36 ARG C C 175.5 0.33 . 374 . 36 ARG CA C 55.4 0.33 . 375 . 36 ARG CB C 31.0 0.33 . 376 . 36 ARG CD C 43.3 0.33 . 377 . 36 ARG CG C 27.8 0.33 . 378 . 36 ARG H H 7.22 0.025 . 379 . 36 ARG HA H 4.56 0.025 . 380 . 36 ARG HB2 H 2.12 0.025 . 381 . 36 ARG HB3 H 1.82 0.025 . 382 . 36 ARG HD2 H 3.27 0.025 . 383 . 36 ARG HD3 H 3.27 0.025 . 384 . 36 ARG HG2 H 1.77 0.025 . 385 . 36 ARG HG3 H 1.69 0.025 . 386 . 36 ARG N N 119.8 0.64 . 387 . 37 LEU C C 177.8 0.33 . 388 . 37 LEU CA C 54.6 0.33 . 389 . 37 LEU CB C 42.5 0.33 . 390 . 37 LEU CD1 C 22.6 0.33 . 391 . 37 LEU CD2 C 22.6 0.33 . 392 . 37 LEU CG C 28.1 0.33 . 393 . 37 LEU H H 6.92 0.025 . 394 . 37 LEU HA H 4.50 0.025 . 395 . 37 LEU HB2 H 1.94 0.025 . 396 . 37 LEU HB3 H 1.75 0.025 . 397 . 37 LEU HD1 H 0.96 0.025 . 398 . 37 LEU HD2 H 0.96 0.025 . 399 . 37 LEU HG H 1.19 0.025 . 400 . 37 LEU N N 120.5 0.64 . 401 . 38 THR C C 173.1 0.33 . 402 . 38 THR CA C 62.8 0.33 . 403 . 38 THR CB C 69.2 0.33 . 404 . 38 THR CG2 C 21.9 0.33 . 405 . 38 THR H H 8.65 0.025 . 406 . 38 THR HA H 4.34 0.025 . 407 . 38 THR HB H 4.21 0.025 . 408 . 38 THR HG2 H 1.32 0.025 . 409 . 38 THR N N 122.4 0.64 . 410 . 39 GLN C C 173.9 0.33 . 411 . 39 GLN CA C 54.7 0.33 . 412 . 39 GLN CB C 32.1 0.33 . 413 . 39 GLN CG C 33.3 0.33 . 414 . 39 GLN H H 7.07 0.025 . 415 . 39 GLN HA H 5.28 0.025 . 416 . 39 GLN HB2 H 1.69 0.025 . 417 . 39 GLN HB3 H 1.69 0.025 . 418 . 39 GLN HE21 H 7.61 0.025 . 419 . 39 GLN HE22 H 4.43 0.025 . 420 . 39 GLN HG2 H 2.01 0.025 . 421 . 39 GLN HG3 H 2.01 0.025 . 422 . 39 GLN N N 128.3 0.64 . 423 . 39 GLN NE2 N 108.3 0.64 . 424 . 40 THR C C 171.9 0.33 . 425 . 40 THR CA C 61.8 0.33 . 426 . 40 THR CB C 72.0 0.33 . 427 . 40 THR CG2 C 21.9 0.33 . 428 . 40 THR H H 8.91 0.025 . 429 . 40 THR HA H 5.32 0.025 . 430 . 40 THR HB H 3.93 0.025 . 431 . 40 THR HG2 H 1.24 0.025 . 432 . 40 THR N N 121.2 0.64 . 433 . 41 LYS C C 173.9 0.33 . 434 . 41 LYS CA C 53.3 0.33 . 435 . 41 LYS CB C 34.8 0.33 . 436 . 41 LYS CD C 27.0 0.33 . 437 . 41 LYS CE C 42.1 0.33 . 438 . 41 LYS CG C 23.9 0.33 . 439 . 41 LYS H H 9.73 0.025 . 440 . 41 LYS HA H 5.56 0.025 . 441 . 41 LYS HB2 H 1.26 0.025 . 442 . 41 LYS HB3 H 1.03 0.025 . 443 . 41 LYS HD2 H 1.32 0.025 . 444 . 41 LYS HD3 H 0.69 0.025 . 445 . 41 LYS HE2 H 2.20 0.025 . 446 . 41 LYS HE3 H 1.88 0.025 . 447 . 41 LYS HG2 H 0.77 0.025 . 448 . 41 LYS HG3 H 0.77 0.025 . 449 . 41 LYS N N 129.9 0.64 . 450 . 42 ILE C C 174.9 0.33 . 451 . 42 ILE CA C 61.1 0.33 . 452 . 42 ILE CB C 40.3 0.33 . 453 . 42 ILE CD1 C 14.4 0.33 . 454 . 42 ILE CG1 C 28.2 0.33 . 455 . 42 ILE CG2 C 17.9 0.33 . 456 . 42 ILE H H 9.37 0.025 . 457 . 42 ILE HA H 4.96 0.025 . 458 . 42 ILE HB H 1.72 0.025 . 459 . 42 ILE HD1 H 0.87 0.025 . 460 . 42 ILE HG12 H 1.54 0.025 . 461 . 42 ILE HG13 H 1.26 0.025 . 462 . 42 ILE HG2 H 0.87 0.025 . 463 . 42 ILE N N 129.3 0.64 . 464 . 43 ILE C C 174.1 0.33 . 465 . 43 ILE CA C 60.7 0.33 . 466 . 43 ILE CB C 40.2 0.33 . 467 . 43 ILE CD1 C 13.4 0.33 . 468 . 43 ILE CG1 C 21.8 0.33 . 469 . 43 ILE CG2 C 18.0 0.33 . 470 . 43 ILE H H 9.35 0.025 . 471 . 43 ILE HA H 4.64 0.025 . 472 . 43 ILE HB H 2.45 0.025 . 473 . 43 ILE HD1 H 0.68 0.025 . 474 . 43 ILE HG12 H 0.50 0.025 . 475 . 43 ILE HG13 H 0.50 0.025 . 476 . 43 ILE HG2 H 0.85 0.025 . 477 . 43 ILE N N 131.1 0.64 . 478 . 44 VAL C C 173.1 0.33 . 479 . 44 VAL CA C 62.1 0.33 . 480 . 44 VAL CB C 33.0 0.33 . 481 . 44 VAL CG1 C 20.9 0.33 . 482 . 44 VAL CG2 C 20.9 0.33 . 483 . 44 VAL H H 8.78 0.025 . 484 . 44 VAL HA H 4.46 0.025 . 485 . 44 VAL HB H 2.05 0.025 . 486 . 44 VAL HG1 H 0.92 0.025 . 487 . 44 VAL HG2 H 0.92 0.025 . 488 . 44 VAL N N 133.2 0.64 . 489 . 45 GLN C C 173.6 0.33 . 490 . 45 GLN CA C 53.3 0.33 . 491 . 45 GLN CB C 31.3 0.33 . 492 . 45 GLN CG C 31.4 0.33 . 493 . 45 GLN H H 9.27 0.025 . 494 . 45 GLN HA H 4.71 0.025 . 495 . 45 GLN HB2 H 0.94 0.025 . 496 . 45 GLN HB3 H 0.77 0.025 . 497 . 45 GLN HE21 H 7.44 0.025 . 498 . 45 GLN HE22 H 7.34 0.025 . 499 . 45 GLN HG2 H 1.66 0.025 . 500 . 45 GLN HG3 H 1.66 0.025 . 501 . 45 GLN N N 135.9 0.64 . 502 . 45 GLN NE2 N 108.1 0.64 . 503 . 46 ASP C C 175.3 0.33 . 504 . 46 ASP CA C 52.6 0.33 . 505 . 46 ASP CB C 42.0 0.33 . 506 . 46 ASP H H 8.65 0.025 . 507 . 46 ASP HA H 4.83 0.025 . 508 . 46 ASP HB2 H 2.74 0.025 . 509 . 46 ASP HB3 H 2.48 0.025 . 510 . 46 ASP N N 132.1 0.64 . 511 . 47 GLY C C 172.6 0.33 . 512 . 47 GLY CA C 47.7 0.33 . 513 . 47 GLY H H 8.99 0.025 . 514 . 47 GLY HA2 H 4.04 0.025 . 515 . 47 GLY HA3 H 3.63 0.025 . 516 . 47 GLY N N 118.6 0.64 . 517 . 48 ASP C C 174.2 0.33 . 518 . 48 ASP CA C 54.5 0.33 . 519 . 48 ASP CB C 41.9 0.33 . 520 . 48 ASP H H 8.87 0.025 . 521 . 48 ASP HA H 5.33 0.025 . 522 . 48 ASP HB2 H 3.33 0.025 . 523 . 48 ASP HB3 H 2.72 0.025 . 524 . 48 ASP N N 130.3 0.64 . 525 . 49 ASN C C 172.6 0.33 . 526 . 49 ASN CA C 53.3 0.33 . 527 . 49 ASN CB C 39.9 0.33 . 528 . 49 ASN H H 8.29 0.025 . 529 . 49 ASN HA H 5.15 0.025 . 530 . 49 ASN HB2 H 3.06 0.025 . 531 . 49 ASN HB3 H 2.80 0.025 . 532 . 49 ASN HD21 H 7.56 0.025 . 533 . 49 ASN HD22 H 6.92 0.025 . 534 . 49 ASN N N 122.9 0.64 . 535 . 49 ASN ND2 N 117.8 0.64 . 536 . 50 PHE C C 175.0 0.33 . 537 . 50 PHE CA C 57.6 0.33 . 538 . 50 PHE CB C 42.8 0.33 . 539 . 50 PHE H H 9.36 0.025 . 540 . 50 PHE HA H 4.73 0.025 . 541 . 50 PHE HB2 H 1.73 0.025 . 542 . 50 PHE HB3 H 1.51 0.025 . 543 . 50 PHE HD1 H 6.79 0.025 . 544 . 50 PHE HD2 H 6.79 0.025 . 545 . 50 PHE HE1 H 6.66 0.025 . 546 . 50 PHE HE2 H 6.66 0.025 . 547 . 50 PHE N N 127.7 0.64 . 548 . 51 LYS C C 175.9 0.33 . 549 . 51 LYS CA C 55.8 0.33 . 550 . 51 LYS CB C 33.9 0.33 . 551 . 51 LYS CD C 29.5 0.33 . 552 . 51 LYS CE C 42.9 0.33 . 553 . 51 LYS CG C 24.6 0.33 . 554 . 51 LYS H H 8.94 0.025 . 555 . 51 LYS HA H 5.15 0.025 . 556 . 51 LYS HB2 H 1.73 0.025 . 557 . 51 LYS HB3 H 1.73 0.025 . 558 . 51 LYS HD2 H 1.63 0.025 . 559 . 51 LYS HD3 H 1.54 0.025 . 560 . 51 LYS HE2 H 2.93 0.025 . 561 . 51 LYS HE3 H 2.93 0.025 . 562 . 51 LYS HG2 H 1.39 0.025 . 563 . 51 LYS HG3 H 1.23 0.025 . 564 . 51 LYS N N 126.4 0.64 . 565 . 52 THR C C 172.7 0.33 . 566 . 52 THR CA C 59.3 0.33 . 567 . 52 THR CB C 72.7 0.33 . 568 . 52 THR CG2 C 22.2 0.33 . 569 . 52 THR H H 8.31 0.025 . 570 . 52 THR HA H 5.88 0.025 . 571 . 52 THR HB H 4.04 0.025 . 572 . 52 THR HG2 H 1.34 0.025 . 573 . 52 THR N N 118.2 0.64 . 574 . 53 LYS C C 174.0 0.33 . 575 . 53 LYS CA C 56.1 0.33 . 576 . 53 LYS CB C 35.8 0.33 . 577 . 53 LYS CD C 29.1 0.33 . 578 . 53 LYS CG C 24.8 0.33 . 579 . 53 LYS H H 9.11 0.025 . 580 . 53 LYS HA H 5.01 0.025 . 581 . 53 LYS HB2 H 2.18 0.025 . 582 . 53 LYS HB3 H 2.09 0.025 . 583 . 53 LYS HD2 H 1.71 0.025 . 584 . 53 LYS HD3 H 1.65 0.025 . 585 . 53 LYS HG2 H 1.41 0.025 . 586 . 53 LYS HG3 H 1.41 0.025 . 587 . 53 LYS N N 128.9 0.64 . 588 . 54 THR C C 171.5 0.33 . 589 . 54 THR CA C 63.1 0.33 . 590 . 54 THR CB C 70.2 0.33 . 591 . 54 THR CG2 C 21.2 0.33 . 592 . 54 THR H H 8.45 0.025 . 593 . 54 THR HA H 4.77 0.025 . 594 . 54 THR HB H 4.57 0.025 . 595 . 54 THR HG2 H 1.13 0.025 . 596 . 54 THR N N 124.5 0.64 . 597 . 55 ASN C C 174.5 0.33 . 598 . 55 ASN CA C 51.8 0.33 . 599 . 55 ASN CB C 41.0 0.33 . 600 . 55 ASN H H 9.49 0.025 . 601 . 55 ASN HA H 5.73 0.025 . 602 . 55 ASN HB2 H 2.82 0.025 . 603 . 55 ASN HB3 H 2.67 0.025 . 604 . 55 ASN HD21 H 7.67 0.025 . 605 . 55 ASN HD22 H 6.84 0.025 . 606 . 55 ASN N N 128.0 0.64 . 607 . 55 ASN ND2 N 116.9 0.64 . 608 . 56 SER C C 172.7 0.33 . 609 . 56 SER CA C 58.2 0.33 . 610 . 56 SER CB C 68.8 0.33 . 611 . 56 SER H H 8.66 0.025 . 612 . 56 SER HA H 5.00 0.025 . 613 . 56 SER HB2 H 4.40 0.025 . 614 . 56 SER HB3 H 4.06 0.025 . 615 . 56 SER N N 116.7 0.64 . 616 . 57 THR C C 173.5 0.33 . 617 . 57 THR CA C 63.9 0.33 . 618 . 57 THR CB C 68.7 0.33 . 619 . 57 THR CG2 C 22.3 0.33 . 620 . 57 THR H H 9.06 0.025 . 621 . 57 THR HA H 4.19 0.025 . 622 . 57 THR HB H 4.47 0.025 . 623 . 57 THR HG2 H 1.38 0.025 . 624 . 57 THR N N 112.5 0.64 . 625 . 58 PHE C C 172.9 0.33 . 626 . 58 PHE CA C 57.6 0.33 . 627 . 58 PHE CB C 43.1 0.33 . 628 . 58 PHE H H 7.42 0.025 . 629 . 58 PHE HA H 4.91 0.025 . 630 . 58 PHE HB2 H 3.40 0.025 . 631 . 58 PHE HB3 H 2.69 0.025 . 632 . 58 PHE HD1 H 7.27 0.025 . 633 . 58 PHE HD2 H 7.27 0.025 . 634 . 58 PHE HE1 H 7.15 0.025 . 635 . 58 PHE HE2 H 7.15 0.025 . 636 . 58 PHE HZ H 7.37 0.025 . 637 . 58 PHE N N 123.5 0.64 . 638 . 59 ARG C C 171.9 0.33 . 639 . 59 ARG CA C 55.8 0.33 . 640 . 59 ARG CB C 34.9 0.33 . 641 . 59 ARG CD C 44.3 0.33 . 642 . 59 ARG CG C 27.1 0.33 . 643 . 59 ARG H H 6.84 0.025 . 644 . 59 ARG HA H 4.34 0.025 . 645 . 59 ARG HB2 H 1.60 0.025 . 646 . 59 ARG HB3 H 1.38 0.025 . 647 . 59 ARG HD2 H 2.95 0.025 . 648 . 59 ARG HD3 H 2.95 0.025 . 649 . 59 ARG HG2 H 1.54 0.025 . 650 . 59 ARG HG3 H 0.97 0.025 . 651 . 59 ARG N N 118.7 0.64 . 652 . 60 ASN C C 173.8 0.33 . 653 . 60 ASN CA C 51.2 0.33 . 654 . 60 ASN CB C 41.7 0.33 . 655 . 60 ASN H H 8.47 0.025 . 656 . 60 ASN HA H 5.97 0.025 . 657 . 60 ASN HB2 H 3.23 0.025 . 658 . 60 ASN HB3 H 2.71 0.025 . 659 . 60 ASN HD21 H 7.15 0.025 . 660 . 60 ASN HD22 H 6.39 0.025 . 661 . 60 ASN N N 124.3 0.64 . 662 . 60 ASN ND2 N 113.9 0.64 . 663 . 61 TYR C C 172.9 0.33 . 664 . 61 TYR CA C 58.5 0.33 . 665 . 61 TYR CB C 42.9 0.33 . 666 . 61 TYR H H 9.45 0.025 . 667 . 61 TYR HA H 4.82 0.025 . 668 . 61 TYR HB2 H 2.95 0.025 . 669 . 61 TYR HB3 H 2.84 0.025 . 670 . 61 TYR HD1 H 7.10 0.025 . 671 . 61 TYR HD2 H 7.10 0.025 . 672 . 61 TYR HE1 H 7.01 0.025 . 673 . 61 TYR HE2 H 7.01 0.025 . 674 . 61 TYR N N 123.6 0.64 . 675 . 62 ASP C C 172.9 0.33 . 676 . 62 ASP CA C 53.3 0.33 . 677 . 62 ASP CB C 42.0 0.33 . 678 . 62 ASP H H 8.43 0.025 . 679 . 62 ASP HA H 5.14 0.025 . 680 . 62 ASP HB2 H 2.71 0.025 . 681 . 62 ASP HB3 H 2.48 0.025 . 682 . 62 ASP N N 136.6 0.64 . 683 . 63 LEU C C 173.1 0.33 . 684 . 63 LEU CA C 55.4 0.33 . 685 . 63 LEU CB C 45.4 0.33 . 686 . 63 LEU CD1 C 23.7 0.33 . 687 . 63 LEU CD2 C 23.7 0.33 . 688 . 63 LEU CG C 26.9 0.33 . 689 . 63 LEU H H 8.29 0.025 . 690 . 63 LEU HA H 4.54 0.025 . 691 . 63 LEU HB2 H 1.60 0.025 . 692 . 63 LEU HB3 H 1.60 0.025 . 693 . 63 LEU HD1 H 1.34 0.025 . 694 . 63 LEU HD2 H 1.34 0.025 . 695 . 63 LEU HG H 1.06 0.025 . 696 . 63 LEU N N 124.2 0.64 . 697 . 64 ASP C C 173.6 0.33 . 698 . 64 ASP CA C 52.6 0.33 . 699 . 64 ASP CB C 42.1 0.33 . 700 . 64 ASP H H 8.73 0.025 . 701 . 64 ASP HA H 5.37 0.025 . 702 . 64 ASP HB2 H 2.74 0.025 . 703 . 64 ASP HB3 H 2.49 0.025 . 704 . 64 ASP N N 135.8 0.64 . 705 . 65 PHE C C 171.8 0.33 . 706 . 65 PHE CA C 56.4 0.33 . 707 . 65 PHE CB C 42.3 0.33 . 708 . 65 PHE H H 8.22 0.025 . 709 . 65 PHE HA H 4.47 0.025 . 710 . 65 PHE HB2 H 3.01 0.025 . 711 . 65 PHE HB3 H 2.82 0.025 . 712 . 65 PHE HD1 H 7.27 0.025 . 713 . 65 PHE HD2 H 7.27 0.025 . 714 . 65 PHE HE1 H 7.13 0.025 . 715 . 65 PHE HE2 H 7.13 0.025 . 716 . 65 PHE HZ H 7.20 0.025 . 717 . 65 PHE N N 117.5 0.64 . 718 . 66 THR C C 174.7 0.33 . 719 . 66 THR CA C 61.1 0.33 . 720 . 66 THR CB C 71.3 0.33 . 721 . 66 THR CG2 C 21.8 0.33 . 722 . 66 THR H H 9.32 0.025 . 723 . 66 THR HA H 5.45 0.025 . 724 . 66 THR HB H 3.84 0.025 . 725 . 66 THR HG2 H 1.41 0.025 . 726 . 66 THR N N 121.0 0.64 . 727 . 67 VAL C C 175.6 0.33 . 728 . 67 VAL CA C 65.9 0.33 . 729 . 67 VAL CB C 31.9 0.33 . 730 . 67 VAL CG1 C 23.5 0.33 . 731 . 67 VAL CG2 C 22.4 0.33 . 732 . 67 VAL H H 9.47 0.025 . 733 . 67 VAL HA H 3.63 0.025 . 734 . 67 VAL HB H 2.08 0.025 . 735 . 67 VAL HG1 H 0.98 0.025 . 736 . 67 VAL HG2 H 0.81 0.025 . 737 . 67 VAL N N 133.3 0.64 . 738 . 68 GLY C C 172.9 0.33 . 739 . 68 GLY CA C 45.5 0.33 . 740 . 68 GLY H H 9.54 0.025 . 741 . 68 GLY HA2 H 4.49 0.025 . 742 . 68 GLY HA3 H 3.68 0.025 . 743 . 68 GLY N N 116.5 0.64 . 744 . 69 VAL C C 174.9 0.33 . 745 . 69 VAL CA C 61.8 0.33 . 746 . 69 VAL CB C 33.1 0.33 . 747 . 69 VAL CG1 C 21.2 0.33 . 748 . 69 VAL CG2 C 20.9 0.33 . 749 . 69 VAL H H 7.75 0.025 . 750 . 69 VAL HA H 4.38 0.025 . 751 . 69 VAL HB H 2.28 0.025 . 752 . 69 VAL HG1 H 1.10 0.025 . 753 . 69 VAL HG2 H 0.94 0.025 . 754 . 69 VAL N N 124.9 0.64 . 755 . 70 GLU C C 174.4 0.33 . 756 . 70 GLU CA C 56.5 0.33 . 757 . 70 GLU CB C 31.0 0.33 . 758 . 70 GLU CG C 37.3 0.33 . 759 . 70 GLU H H 9.05 0.025 . 760 . 70 GLU HA H 5.05 0.025 . 761 . 70 GLU HB2 H 2.04 0.025 . 762 . 70 GLU HB3 H 2.04 0.025 . 763 . 70 GLU HG2 H 2.13 0.025 . 764 . 70 GLU HG3 H 2.05 0.025 . 765 . 70 GLU N N 137.3 0.64 . 766 . 71 PHE C C 171.3 0.33 . 767 . 71 PHE CA C 55.4 0.33 . 768 . 71 PHE CB C 42.0 0.33 . 769 . 71 PHE H H 9.31 0.025 . 770 . 71 PHE HA H 5.24 0.025 . 771 . 71 PHE HB2 H 3.23 0.025 . 772 . 71 PHE HB3 H 3.16 0.025 . 773 . 71 PHE HD1 H 7.58 0.025 . 774 . 71 PHE HD2 H 7.58 0.025 . 775 . 71 PHE HE1 H 7.50 0.025 . 776 . 71 PHE HE2 H 7.50 0.025 . 777 . 71 PHE N N 126.3 0.64 . 778 . 72 ASP C C 173.1 0.33 . 779 . 72 ASP CA C 54.4 0.33 . 780 . 72 ASP CB C 41.6 0.33 . 781 . 72 ASP H H 8.50 0.025 . 782 . 72 ASP HA H 5.00 0.025 . 783 . 72 ASP HB2 H 2.71 0.025 . 784 . 72 ASP HB3 H 2.71 0.025 . 785 . 72 ASP N N 123.0 0.64 . 786 . 73 GLU C C 172.7 0.33 . 787 . 73 GLU CA C 54.4 0.33 . 788 . 73 GLU CB C 31.7 0.33 . 789 . 73 GLU CG C 35.3 0.33 . 790 . 73 GLU H H 8.80 0.025 . 791 . 73 GLU HA H 4.85 0.025 . 792 . 73 GLU HB2 H 2.12 0.025 . 793 . 73 GLU HB3 H 1.60 0.025 . 794 . 73 GLU HG2 H 2.46 0.025 . 795 . 73 GLU HG3 H 1.90 0.025 . 796 . 73 GLU N N 133.1 0.64 . 797 . 74 HIS C C 177.4 0.33 . 798 . 74 HIS CA C 53.3 0.33 . 799 . 74 HIS CB C 31.0 0.33 . 800 . 74 HIS H H 8.91 0.025 . 801 . 74 HIS HA H 5.83 0.025 . 802 . 74 HIS HB2 H 3.36 0.025 . 803 . 74 HIS HB3 H 3.08 0.025 . 804 . 74 HIS HD2 H 6.66 0.025 . 805 . 74 HIS N N 131.1 0.64 . 806 . 75 THR C C 176.2 0.33 . 807 . 75 THR CA C 60.0 0.33 . 808 . 75 THR CB C 66.4 0.33 . 809 . 75 THR CG2 C 21.4 0.33 . 810 . 75 THR H H 9.27 0.025 . 811 . 75 THR HA H 5.03 0.025 . 812 . 75 THR HB H 4.38 0.025 . 813 . 75 THR HG2 H 1.08 0.025 . 814 . 75 THR N N 124.2 0.64 . 815 . 76 LYS C C 175.5 0.33 . 816 . 76 LYS CA C 58.1 0.33 . 817 . 76 LYS CB C 32.5 0.33 . 818 . 76 LYS CD C 29.7 0.33 . 819 . 76 LYS CE C 41.9 0.33 . 820 . 76 LYS CG C 24.7 0.33 . 821 . 76 LYS H H 8.50 0.025 . 822 . 76 LYS HA H 3.81 0.025 . 823 . 76 LYS HB2 H 1.92 0.025 . 824 . 76 LYS HB3 H 1.73 0.025 . 825 . 76 LYS HD2 H 1.83 0.025 . 826 . 76 LYS HD3 H 1.83 0.025 . 827 . 76 LYS HE2 H 3.11 0.025 . 828 . 76 LYS HE3 H 3.11 0.025 . 829 . 76 LYS HG2 H 1.42 0.025 . 830 . 76 LYS HG3 H 1.42 0.025 . 831 . 76 LYS N N 131.8 0.64 . 832 . 77 GLY C C 171.6 0.33 . 833 . 77 GLY CA C 45.2 0.33 . 834 . 77 GLY H H 8.94 0.025 . 835 . 77 GLY HA2 H 4.43 0.025 . 836 . 77 GLY HA3 H 3.59 0.025 . 837 . 77 GLY N N 118.3 0.64 . 838 . 78 LEU C C 173.6 0.33 . 839 . 78 LEU CA C 54.1 0.33 . 840 . 78 LEU CB C 39.9 0.33 . 841 . 78 LEU CD1 C 25.7 0.33 . 842 . 78 LEU CD2 C 24.2 0.33 . 843 . 78 LEU CG C 28.3 0.33 . 844 . 78 LEU H H 7.80 0.025 . 845 . 78 LEU HA H 4.42 0.025 . 846 . 78 LEU HB2 H 1.69 0.025 . 847 . 78 LEU HB3 H 1.24 0.025 . 848 . 78 LEU HD1 H 0.28 0.025 . 849 . 78 LEU HD2 H -0.10 0.025 . 850 . 78 LEU HG H 1.11 0.025 . 851 . 78 LEU N N 124.3 0.64 . 852 . 79 ASP C C 174.7 0.33 . 853 . 79 ASP CA C 52.9 0.33 . 854 . 79 ASP CB C 39.8 0.33 . 855 . 79 ASP H H 9.99 0.025 . 856 . 79 ASP HA H 4.51 0.025 . 857 . 79 ASP HB2 H 2.91 0.025 . 858 . 79 ASP HB3 H 2.48 0.025 . 859 . 79 ASP N N 120.1 0.64 . 860 . 80 GLY C C 173.0 0.33 . 861 . 80 GLY CA C 47.6 0.33 . 862 . 80 GLY H H 8.09 0.025 . 863 . 80 GLY HA2 H 3.80 0.025 . 864 . 80 GLY HA3 H 2.99 0.025 . 865 . 80 GLY N N 114.0 0.64 . 866 . 81 ARG C C 173.3 0.33 . 867 . 81 ARG CA C 55.1 0.33 . 868 . 81 ARG CB C 33.6 0.33 . 869 . 81 ARG CD C 43.4 0.33 . 870 . 81 ARG H H 7.76 0.025 . 871 . 81 ARG HA H 4.62 0.025 . 872 . 81 ARG HB2 H 1.66 0.025 . 873 . 81 ARG HB3 H 1.23 0.025 . 874 . 81 ARG HD2 H 2.99 0.025 . 875 . 81 ARG HD3 H 2.99 0.025 . 876 . 81 ARG HE H 5.84 0.025 . 877 . 81 ARG N N 120.8 0.64 . 878 . 82 ASN C C 174.5 0.33 . 879 . 82 ASN CA C 53.3 0.33 . 880 . 82 ASN CB C 39.9 0.33 . 881 . 82 ASN H H 8.61 0.025 . 882 . 82 ASN HA H 5.71 0.025 . 883 . 82 ASN HB2 H 2.80 0.025 . 884 . 82 ASN HB3 H 2.67 0.025 . 885 . 82 ASN HD21 H 7.08 0.025 . 886 . 82 ASN HD22 H 5.98 0.025 . 887 . 82 ASN N N 121.0 0.64 . 888 . 82 ASN ND2 N 109.2 0.64 . 889 . 83 VAL C C 173.3 0.33 . 890 . 83 VAL CA C 58.6 0.33 . 891 . 83 VAL CB C 36.0 0.33 . 892 . 83 VAL CG1 C 23.9 0.33 . 893 . 83 VAL CG2 C 18.7 0.33 . 894 . 83 VAL H H 9.26 0.025 . 895 . 83 VAL HA H 4.92 0.025 . 896 . 83 VAL HB H 1.64 0.025 . 897 . 83 VAL HG1 H 0.61 0.025 . 898 . 83 VAL HG2 H 0.77 0.025 . 899 . 83 VAL N N 122.1 0.64 . 900 . 84 LYS C C 174.6 0.33 . 901 . 84 LYS CA C 54.4 0.33 . 902 . 84 LYS CB C 33.0 0.33 . 903 . 84 LYS CD C 28.8 0.33 . 904 . 84 LYS CE C 41.9 0.33 . 905 . 84 LYS CG C 24.7 0.33 . 906 . 84 LYS H H 8.88 0.025 . 907 . 84 LYS HA H 4.85 0.025 . 908 . 84 LYS HB2 H 1.70 0.025 . 909 . 84 LYS HB3 H 1.70 0.025 . 910 . 84 LYS HD2 H 1.65 0.025 . 911 . 84 LYS HD3 H 1.51 0.025 . 912 . 84 LYS HE2 H 2.94 0.025 . 913 . 84 LYS HE3 H 2.94 0.025 . 914 . 84 LYS HG2 H 1.40 0.025 . 915 . 84 LYS HG3 H 1.34 0.025 . 916 . 84 LYS N N 126.9 0.64 . 917 . 85 THR C C 170.3 0.33 . 918 . 85 THR CA C 62.6 0.33 . 919 . 85 THR CB C 68.6 0.33 . 920 . 85 THR CG2 C 26.4 0.33 . 921 . 85 THR H H 9.05 0.025 . 922 . 85 THR HA H 4.87 0.025 . 923 . 85 THR HB H 2.32 0.025 . 924 . 85 THR HG2 H 0.68 0.025 . 925 . 85 THR N N 132.3 0.64 . 926 . 86 LEU C C 173.2 0.33 . 927 . 86 LEU CA C 54.1 0.33 . 928 . 86 LEU CB C 46.0 0.33 . 929 . 86 LEU CD1 C 26.1 0.33 . 930 . 86 LEU CD2 C 22.6 0.33 . 931 . 86 LEU CG C 23.7 0.33 . 932 . 86 LEU H H 8.12 0.025 . 933 . 86 LEU HA H 4.53 0.025 . 934 . 86 LEU HB2 H 1.75 0.025 . 935 . 86 LEU HB3 H 1.75 0.025 . 936 . 86 LEU HD1 H 0.85 0.025 . 937 . 86 LEU HD2 H 0.79 0.025 . 938 . 86 LEU HG H 1.32 0.025 . 939 . 86 LEU N N 128.7 0.64 . 940 . 87 VAL C C 173.5 0.33 . 941 . 87 VAL CA C 60.3 0.33 . 942 . 87 VAL CB C 32.6 0.33 . 943 . 87 VAL CG1 C 23.7 0.33 . 944 . 87 VAL CG2 C 20.0 0.33 . 945 . 87 VAL H H 9.14 0.025 . 946 . 87 VAL HA H 4.57 0.025 . 947 . 87 VAL HB H 1.43 0.025 . 948 . 87 VAL HG1 H 0.27 0.025 . 949 . 87 VAL HG2 H -0.05 0.025 . 950 . 87 VAL N N 134.5 0.64 . 951 . 88 THR C C 172.3 0.33 . 952 . 88 THR CA C 60.0 0.33 . 953 . 88 THR CB C 72.6 0.33 . 954 . 88 THR CG2 C 22.3 0.33 . 955 . 88 THR H H 9.04 0.025 . 956 . 88 THR HA H 4.62 0.025 . 957 . 88 THR HB H 4.16 0.025 . 958 . 88 THR HG2 H 1.15 0.025 . 959 . 88 THR N N 121.2 0.64 . 960 . 89 TRP C C 177.2 0.33 . 961 . 89 TRP CA C 56.8 0.33 . 962 . 89 TRP CB C 31.0 0.33 . 963 . 89 TRP H H 8.36 0.025 . 964 . 89 TRP HA H 5.40 0.025 . 965 . 89 TRP HB2 H 3.40 0.025 . 966 . 89 TRP HB3 H 3.15 0.025 . 967 . 89 TRP HD1 H 7.41 0.025 . 968 . 89 TRP HE1 H 10.69 0.025 . 969 . 89 TRP HE3 H 7.24 0.025 . 970 . 89 TRP HH2 H 7.47 0.025 . 971 . 89 TRP HZ2 H 7.71 0.025 . 972 . 89 TRP HZ3 H 7.19 0.025 . 973 . 89 TRP N N 121.1 0.64 . 974 . 89 TRP NE1 N 132.2 0.64 . 975 . 90 GLU C C 176.0 0.33 . 976 . 90 GLU CA C 55.6 0.33 . 977 . 90 GLU CB C 30.7 0.33 . 978 . 90 GLU CG C 36.3 0.33 . 979 . 90 GLU H H 9.51 0.025 . 980 . 90 GLU HA H 4.62 0.025 . 981 . 90 GLU HB2 H 1.96 0.025 . 982 . 90 GLU HB3 H 1.81 0.025 . 983 . 90 GLU HG2 H 2.14 0.025 . 984 . 90 GLU HG3 H 2.14 0.025 . 985 . 90 GLU N N 128.4 0.64 . 986 . 91 GLY C C 173.3 0.33 . 987 . 91 GLY CA C 47.7 0.33 . 988 . 91 GLY H H 9.02 0.025 . 989 . 91 GLY HA2 H 4.04 0.025 . 990 . 91 GLY HA3 H 3.63 0.025 . 991 . 91 GLY N N 120.0 0.64 . 992 . 92 ASN C C 172.4 0.33 . 993 . 92 ASN CA C 52.9 0.33 . 994 . 92 ASN CB C 38.8 0.33 . 995 . 92 ASN H H 8.77 0.025 . 996 . 92 ASN HA H 4.94 0.025 . 997 . 92 ASN HB2 H 2.90 0.025 . 998 . 92 ASN HB3 H 2.90 0.025 . 999 . 92 ASN N N 128.2 0.64 . 1000 . 93 THR C C 171.9 0.33 . 1001 . 93 THR CA C 62.5 0.33 . 1002 . 93 THR CB C 70.6 0.33 . 1003 . 93 THR CG2 C 21.7 0.33 . 1004 . 93 THR H H 8.30 0.025 . 1005 . 93 THR HA H 4.90 0.025 . 1006 . 93 THR HB H 4.33 0.025 . 1007 . 93 THR HG2 H 1.23 0.025 . 1008 . 93 THR N N 120.3 0.64 . 1009 . 94 LEU C C 174.5 0.33 . 1010 . 94 LEU CA C 54.0 0.33 . 1011 . 94 LEU CB C 44.6 0.33 . 1012 . 94 LEU CD1 C 25.7 0.33 . 1013 . 94 LEU CD2 C 22.7 0.33 . 1014 . 94 LEU CG C 26.6 0.33 . 1015 . 94 LEU H H 9.24 0.025 . 1016 . 94 LEU HA H 4.45 0.025 . 1017 . 94 LEU HB2 H 1.91 0.025 . 1018 . 94 LEU HB3 H 1.91 0.025 . 1019 . 94 LEU HD1 H 0.17 0.025 . 1020 . 94 LEU HD2 H -0.39 0.025 . 1021 . 94 LEU HG H 1.23 0.025 . 1022 . 94 LEU N N 131.8 0.64 . 1023 . 95 VAL C C 172.4 0.33 . 1024 . 95 VAL CA C 62.1 0.33 . 1025 . 95 VAL CB C 33.2 0.33 . 1026 . 95 VAL CG1 C 21.9 0.33 . 1027 . 95 VAL CG2 C 21.3 0.33 . 1028 . 95 VAL H H 9.15 0.025 . 1029 . 95 VAL HA H 4.26 0.025 . 1030 . 95 VAL HB H 1.85 0.025 . 1031 . 95 VAL HG1 H 0.83 0.025 . 1032 . 95 VAL HG2 H 0.72 0.025 . 1033 . 95 VAL N N 126.7 0.64 . 1034 . 96 CYS C C 174.0 0.33 . 1035 . 96 CYS CA C 55.0 0.33 . 1036 . 96 CYS CB C 27.7 0.33 . 1037 . 96 CYS H H 9.16 0.025 . 1038 . 96 CYS HA H 4.82 0.025 . 1039 . 96 CYS HB2 H 0.32 0.025 . 1040 . 96 CYS HB3 H 0.06 0.025 . 1041 . 96 CYS N N 130.7 0.64 . 1042 . 97 VAL C C 172.9 0.33 . 1043 . 97 VAL CA C 61.4 0.33 . 1044 . 97 VAL CB C 34.6 0.33 . 1045 . 97 VAL CG1 C 21.0 0.33 . 1046 . 97 VAL CG2 C 21.0 0.33 . 1047 . 97 VAL H H 8.27 0.025 . 1048 . 97 VAL HA H 4.32 0.025 . 1049 . 97 VAL HB H 1.92 0.025 . 1050 . 97 VAL HG1 H 0.93 0.025 . 1051 . 97 VAL HG2 H 0.93 0.025 . 1052 . 97 VAL N N 132.4 0.64 . 1053 . 98 GLN C C 174.6 0.33 . 1054 . 98 GLN CA C 54.4 0.33 . 1055 . 98 GLN CB C 31.0 0.33 . 1056 . 98 GLN CG C 32.9 0.33 . 1057 . 98 GLN H H 8.25 0.025 . 1058 . 98 GLN HA H 4.55 0.025 . 1059 . 98 GLN HB2 H 2.25 0.025 . 1060 . 98 GLN HB3 H 1.78 0.025 . 1061 . 98 GLN HE21 H 7.42 0.025 . 1062 . 98 GLN HE22 H 6.64 0.025 . 1063 . 98 GLN HG2 H 2.60 0.025 . 1064 . 98 GLN HG3 H 2.44 0.025 . 1065 . 98 GLN N N 128.8 0.64 . 1066 . 98 GLN NE2 N 118.0 0.64 . 1067 . 99 LYS C C 175.9 0.33 . 1068 . 99 LYS CA C 56.6 0.33 . 1069 . 99 LYS CB C 33.1 0.33 . 1070 . 99 LYS CD C 29.4 0.33 . 1071 . 99 LYS CE C 41.9 0.33 . 1072 . 99 LYS CG C 25.6 0.33 . 1073 . 99 LYS H H 9.13 0.025 . 1074 . 99 LYS HA H 4.46 0.025 . 1075 . 99 LYS HB2 H 1.94 0.025 . 1076 . 99 LYS HB3 H 1.94 0.025 . 1077 . 99 LYS HD2 H 1.72 0.025 . 1078 . 99 LYS HD3 H 1.72 0.025 . 1079 . 99 LYS HE2 H 2.95 0.025 . 1080 . 99 LYS HE3 H 2.95 0.025 . 1081 . 99 LYS HG2 H 1.58 0.025 . 1082 . 99 LYS HG3 H 1.43 0.025 . 1083 . 99 LYS N N 130.2 0.64 . 1084 . 100 GLY C C 171.8 0.33 . 1085 . 100 GLY CA C 46.9 0.33 . 1086 . 100 GLY H H 8.57 0.025 . 1087 . 100 GLY HA2 H 4.07 0.025 . 1088 . 100 GLY HA3 H 4.07 0.025 . 1089 . 100 GLY N N 118.2 0.64 . 1090 . 101 GLU C C 176.2 0.33 . 1091 . 101 GLU CA C 58.9 0.33 . 1092 . 101 GLU CB C 31.0 0.33 . 1093 . 101 GLU CG C 36.3 0.33 . 1094 . 101 GLU H H 8.48 0.025 . 1095 . 101 GLU HA H 4.06 0.025 . 1096 . 101 GLU HB2 H 2.10 0.025 . 1097 . 101 GLU HB3 H 1.96 0.025 . 1098 . 101 GLU HG2 H 2.33 0.025 . 1099 . 101 GLU HG3 H 2.18 0.025 . 1100 . 101 GLU N N 124.9 0.64 . 1101 . 102 LYS C C 175.7 0.33 . 1102 . 102 LYS CA C 53.3 0.33 . 1103 . 102 LYS CB C 32.9 0.33 . 1104 . 102 LYS CD C 28.1 0.33 . 1105 . 102 LYS CE C 42.6 0.33 . 1106 . 102 LYS CG C 23.1 0.33 . 1107 . 102 LYS H H 7.23 0.025 . 1108 . 102 LYS HA H 4.51 0.025 . 1109 . 102 LYS HB2 H 1.73 0.025 . 1110 . 102 LYS HB3 H 1.73 0.025 . 1111 . 102 LYS HD2 H 1.66 0.025 . 1112 . 102 LYS HD3 H 1.45 0.025 . 1113 . 102 LYS HE2 H 2.90 0.025 . 1114 . 102 LYS HE3 H 2.63 0.025 . 1115 . 102 LYS HG2 H 3.01 0.025 . 1116 . 102 LYS HG3 H 2.92 0.025 . 1117 . 102 LYS N N 117.3 0.64 . 1118 . 103 GLU C C 175.3 0.33 . 1119 . 103 GLU CA C 56.0 0.33 . 1120 . 103 GLU CB C 31.0 0.33 . 1121 . 103 GLU CG C 36.4 0.33 . 1122 . 103 GLU H H 8.81 0.025 . 1123 . 103 GLU HA H 4.29 0.025 . 1124 . 103 GLU HB2 H 2.04 0.025 . 1125 . 103 GLU HB3 H 2.04 0.025 . 1126 . 103 GLU HG2 H 2.33 0.025 . 1127 . 103 GLU HG3 H 2.33 0.025 . 1128 . 103 GLU N N 127.8 0.64 . 1129 . 104 ASN C C 172.2 0.33 . 1130 . 104 ASN CA C 53.7 0.33 . 1131 . 104 ASN CB C 37.8 0.33 . 1132 . 104 ASN H H 9.16 0.025 . 1133 . 104 ASN HA H 4.28 0.025 . 1134 . 104 ASN HB2 H 3.22 0.025 . 1135 . 104 ASN HB3 H 2.71 0.025 . 1136 . 104 ASN HD21 H 7.48 0.025 . 1137 . 104 ASN HD22 H 6.74 0.025 . 1138 . 104 ASN N N 121.0 0.64 . 1139 . 104 ASN ND2 N 115.3 0.64 . 1140 . 105 ARG C C 174.7 0.33 . 1141 . 105 ARG CA C 54.9 0.33 . 1142 . 105 ARG CB C 31.7 0.33 . 1143 . 105 ARG CD C 45.5 0.33 . 1144 . 105 ARG CG C 28.2 0.33 . 1145 . 105 ARG H H 8.23 0.025 . 1146 . 105 ARG HA H 5.24 0.025 . 1147 . 105 ARG HB2 H 2.30 0.025 . 1148 . 105 ARG HB3 H 1.41 0.025 . 1149 . 105 ARG HD2 H 2.96 0.025 . 1150 . 105 ARG HD3 H 2.96 0.025 . 1151 . 105 ARG HG2 H 2.29 0.025 . 1152 . 105 ARG HG3 H 1.70 0.025 . 1153 . 105 ARG N N 123.7 0.64 . 1154 . 106 GLY C C 171.0 0.33 . 1155 . 106 GLY CA C 45.8 0.33 . 1156 . 106 GLY H H 8.72 0.025 . 1157 . 106 GLY HA2 H 4.64 0.025 . 1158 . 106 GLY HA3 H 3.83 0.025 . 1159 . 106 GLY N N 119.4 0.64 . 1160 . 107 TRP C C 173.2 0.33 . 1161 . 107 TRP CA C 56.0 0.33 . 1162 . 107 TRP CB C 31.8 0.33 . 1163 . 107 TRP H H 8.40 0.025 . 1164 . 107 TRP HA H 5.71 0.025 . 1165 . 107 TRP HB2 H 3.96 0.025 . 1166 . 107 TRP HB3 H 3.33 0.025 . 1167 . 107 TRP HD1 H 6.80 0.025 . 1168 . 107 TRP HE1 H 9.53 0.025 . 1169 . 107 TRP HE3 H 6.93 0.025 . 1170 . 107 TRP HH2 H 6.54 0.025 . 1171 . 107 TRP HZ2 H 6.79 0.025 . 1172 . 107 TRP HZ3 H 6.63 0.025 . 1173 . 107 TRP N N 121.5 0.64 . 1174 . 107 TRP NE1 N 134.3 0.64 . 1175 . 108 LYS C C 174.5 0.33 . 1176 . 108 LYS CA C 55.5 0.33 . 1177 . 108 LYS CB C 37.8 0.33 . 1178 . 108 LYS CD C 30.0 0.33 . 1179 . 108 LYS CE C 42.0 0.33 . 1180 . 108 LYS CG C 26.2 0.33 . 1181 . 108 LYS H H 9.29 0.025 . 1182 . 108 LYS HA H 5.91 0.025 . 1183 . 108 LYS HB2 H 1.99 0.025 . 1184 . 108 LYS HB3 H 1.99 0.025 . 1185 . 108 LYS HD2 H 1.66 0.025 . 1186 . 108 LYS HD3 H 1.66 0.025 . 1187 . 108 LYS HE2 H 2.84 0.025 . 1188 . 108 LYS HE3 H 2.84 0.025 . 1189 . 108 LYS HG2 H 1.75 0.025 . 1190 . 108 LYS HG3 H 1.58 0.025 . 1191 . 108 LYS N N 120.9 0.64 . 1192 . 109 GLN C C 173.8 0.33 . 1193 . 109 GLN CA C 55.1 0.33 . 1194 . 109 GLN CB C 35.0 0.33 . 1195 . 109 GLN CG C 36.5 0.33 . 1196 . 109 GLN H H 9.67 0.025 . 1197 . 109 GLN HA H 6.18 0.025 . 1198 . 109 GLN HB2 H 2.00 0.025 . 1199 . 109 GLN HB3 H 2.00 0.025 . 1200 . 109 GLN HE21 H 9.14 0.025 . 1201 . 109 GLN HE22 H 6.81 0.025 . 1202 . 109 GLN HG2 H 2.30 0.025 . 1203 . 109 GLN HG3 H 2.30 0.025 . 1204 . 109 GLN N N 126.6 0.64 . 1205 . 109 GLN NE2 N 109.6 0.64 . 1206 . 110 TRP C C 170.7 0.33 . 1207 . 110 TRP CA C 57.0 0.33 . 1208 . 110 TRP CB C 33.9 0.33 . 1209 . 110 TRP H H 9.37 0.025 . 1210 . 110 TRP HA H 5.43 0.025 . 1211 . 110 TRP HB2 H 3.76 0.025 . 1212 . 110 TRP HB3 H 3.35 0.025 . 1213 . 110 TRP HD1 H 6.97 0.025 . 1214 . 110 TRP HE1 H 10.01 0.025 . 1215 . 110 TRP HE3 H 7.34 0.025 . 1216 . 110 TRP HH2 H 6.80 0.025 . 1217 . 110 TRP HZ2 H 7.12 0.025 . 1218 . 110 TRP HZ3 H 7.19 0.025 . 1219 . 110 TRP N N 132.0 0.64 . 1220 . 110 TRP NE1 N 134.5 0.64 . 1221 . 111 VAL C C 175.3 0.33 . 1222 . 111 VAL CA C 60.4 0.33 . 1223 . 111 VAL CB C 35.1 0.33 . 1224 . 111 VAL CG1 C 24.0 0.33 . 1225 . 111 VAL CG2 C 22.2 0.33 . 1226 . 111 VAL H H 8.45 0.025 . 1227 . 111 VAL HA H 5.11 0.025 . 1228 . 111 VAL HB H 2.04 0.025 . 1229 . 111 VAL HG1 H 0.85 0.025 . 1230 . 111 VAL HG2 H 1.14 0.025 . 1231 . 111 VAL N N 123.0 0.64 . 1232 . 112 GLU C C 175.9 0.33 . 1233 . 112 GLU CA C 56.1 0.33 . 1234 . 112 GLU CB C 32.7 0.33 . 1235 . 112 GLU CG C 36.6 0.33 . 1236 . 112 GLU H H 8.99 0.025 . 1237 . 112 GLU HA H 4.79 0.025 . 1238 . 112 GLU HB2 H 2.28 0.025 . 1239 . 112 GLU HB3 H 2.28 0.025 . 1240 . 112 GLU HG2 H 2.43 0.025 . 1241 . 112 GLU HG3 H 2.43 0.025 . 1242 . 112 GLU N N 129.1 0.64 . 1243 . 113 GLY C C 172.6 0.33 . 1244 . 113 GLY CA C 48.0 0.33 . 1245 . 113 GLY H H 9.42 0.025 . 1246 . 113 GLY HA2 H 4.13 0.025 . 1247 . 113 GLY HA3 H 3.85 0.025 . 1248 . 113 GLY N N 121.9 0.64 . 1249 . 114 ASP C C 173.3 0.33 . 1250 . 114 ASP CA C 53.7 0.33 . 1251 . 114 ASP CB C 40.5 0.33 . 1252 . 114 ASP H H 8.66 0.025 . 1253 . 114 ASP HA H 4.81 0.025 . 1254 . 114 ASP HB2 H 3.03 0.025 . 1255 . 114 ASP HB3 H 2.88 0.025 . 1256 . 114 ASP N N 127.7 0.64 . 1257 . 115 LYS C C 171.5 0.33 . 1258 . 115 LYS CA C 54.9 0.33 . 1259 . 115 LYS CB C 36.5 0.33 . 1260 . 115 LYS CD C 29.3 0.33 . 1261 . 115 LYS CE C 43.4 0.33 . 1262 . 115 LYS CG C 26.1 0.33 . 1263 . 115 LYS H H 8.00 0.025 . 1264 . 115 LYS HA H 5.50 0.025 . 1265 . 115 LYS HB2 H 1.98 0.025 . 1266 . 115 LYS HB3 H 1.30 0.025 . 1267 . 115 LYS HD2 H 1.65 0.025 . 1268 . 115 LYS HD3 H 1.55 0.025 . 1269 . 115 LYS HE2 H 3.07 0.025 . 1270 . 115 LYS HE3 H 3.07 0.025 . 1271 . 115 LYS HG2 H 1.64 0.025 . 1272 . 115 LYS HG3 H 1.41 0.025 . 1273 . 115 LYS N N 121.0 0.64 . 1274 . 116 LEU C C 172.8 0.33 . 1275 . 116 LEU CA C 53.3 0.33 . 1276 . 116 LEU CB C 44.7 0.33 . 1277 . 116 LEU CD1 C 25.7 0.33 . 1278 . 116 LEU CD2 C 24.6 0.33 . 1279 . 116 LEU CG C 26.3 0.33 . 1280 . 116 LEU H H 8.39 0.025 . 1281 . 116 LEU HA H 4.32 0.025 . 1282 . 116 LEU HB2 H 0.52 0.025 . 1283 . 116 LEU HB3 H -0.70 0.025 . 1284 . 116 LEU HD1 H -0.45 0.025 . 1285 . 116 LEU HD2 H -0.37 0.025 . 1286 . 116 LEU HG H 0.60 0.025 . 1287 . 116 LEU N N 126.8 0.64 . 1288 . 117 TYR C C 172.5 0.33 . 1289 . 117 TYR CA C 56.7 0.33 . 1290 . 117 TYR CB C 38.9 0.33 . 1291 . 117 TYR H H 8.99 0.025 . 1292 . 117 TYR HA H 4.44 0.025 . 1293 . 117 TYR HB2 H 1.35 0.025 . 1294 . 117 TYR HB3 H 0.45 0.025 . 1295 . 117 TYR HD1 H 6.68 0.025 . 1296 . 117 TYR HD2 H 6.68 0.025 . 1297 . 117 TYR HE1 H 7.06 0.025 . 1298 . 117 TYR HE2 H 7.06 0.025 . 1299 . 117 TYR N N 129.7 0.64 . 1300 . 118 LEU C C 174.6 0.33 . 1301 . 118 LEU CA C 53.6 0.33 . 1302 . 118 LEU CB C 46.9 0.33 . 1303 . 118 LEU CD1 C 26.7 0.33 . 1304 . 118 LEU CD2 C 24.1 0.33 . 1305 . 118 LEU CG C 24.7 0.33 . 1306 . 118 LEU H H 8.40 0.025 . 1307 . 118 LEU HA H 5.53 0.025 . 1308 . 118 LEU HB2 H 1.68 0.025 . 1309 . 118 LEU HB3 H 1.68 0.025 . 1310 . 118 LEU HD1 H 0.60 0.025 . 1311 . 118 LEU HD2 H 0.78 0.025 . 1312 . 118 LEU HG H 1.26 0.025 . 1313 . 118 LEU N N 125.0 0.64 . 1314 . 119 GLU C C 174.8 0.33 . 1315 . 119 GLU CA C 54.4 0.33 . 1316 . 119 GLU CB C 32.9 0.33 . 1317 . 119 GLU CG C 38.1 0.33 . 1318 . 119 GLU H H 9.39 0.025 . 1319 . 119 GLU HA H 5.59 0.025 . 1320 . 119 GLU HB2 H 2.18 0.025 . 1321 . 119 GLU HB3 H 2.09 0.025 . 1322 . 119 GLU HG2 H 2.48 0.025 . 1323 . 119 GLU HG3 H 2.16 0.025 . 1324 . 119 GLU N N 128.4 0.64 . 1325 . 120 LEU C C 174.6 0.33 . 1326 . 120 LEU CA C 54.4 0.33 . 1327 . 120 LEU CB C 44.8 0.33 . 1328 . 120 LEU CD1 C 25.8 0.33 . 1329 . 120 LEU CD2 C 25.8 0.33 . 1330 . 120 LEU CG C 27.1 0.33 . 1331 . 120 LEU H H 9.60 0.025 . 1332 . 120 LEU HA H 5.02 0.025 . 1333 . 120 LEU HB2 H 0.96 0.025 . 1334 . 120 LEU HB3 H 0.80 0.025 . 1335 . 120 LEU HD1 H 0.88 0.025 . 1336 . 120 LEU HD2 H 0.88 0.025 . 1337 . 120 LEU HG H 0.55 0.025 . 1338 . 120 LEU N N 130.5 0.64 . 1339 . 121 THR C C 174.1 0.33 . 1340 . 121 THR CA C 60.0 0.33 . 1341 . 121 THR CB C 72.1 0.33 . 1342 . 121 THR CG2 C 21.6 0.33 . 1343 . 121 THR H H 8.86 0.025 . 1344 . 121 THR HA H 5.62 0.025 . 1345 . 121 THR HB H 4.34 0.025 . 1346 . 121 THR HG2 H 1.23 0.025 . 1347 . 121 THR N N 115.9 0.64 . 1348 . 122 CYS C C 172.7 0.33 . 1349 . 122 CYS CA C 61.7 0.33 . 1350 . 122 CYS CB C 28.1 0.33 . 1351 . 122 CYS H H 8.36 0.025 . 1352 . 122 CYS HA H 4.28 0.025 . 1353 . 122 CYS HB2 H 2.84 0.025 . 1354 . 122 CYS HB3 H 2.59 0.025 . 1355 . 122 CYS N N 123.4 0.64 . 1356 . 123 GLY C C 173.6 0.33 . 1357 . 123 GLY CA C 47.9 0.33 . 1358 . 123 GLY H H 8.88 0.025 . 1359 . 123 GLY HA2 H 4.17 0.025 . 1360 . 123 GLY HA3 H 3.67 0.025 . 1361 . 123 GLY N N 123.4 0.64 . 1362 . 124 ASP C C 175.2 0.33 . 1363 . 124 ASP CA C 53.3 0.33 . 1364 . 124 ASP CB C 40.5 0.33 . 1365 . 124 ASP H H 8.53 0.025 . 1366 . 124 ASP HA H 4.71 0.025 . 1367 . 124 ASP HB2 H 3.05 0.025 . 1368 . 124 ASP HB3 H 2.63 0.025 . 1369 . 124 ASP N N 130.2 0.64 . 1370 . 125 GLN C C 174.5 0.33 . 1371 . 125 GLN CA C 55.4 0.33 . 1372 . 125 GLN CB C 30.7 0.33 . 1373 . 125 GLN CG C 36.3 0.33 . 1374 . 125 GLN H H 8.32 0.025 . 1375 . 125 GLN HA H 4.62 0.025 . 1376 . 125 GLN HB2 H 1.81 0.025 . 1377 . 125 GLN HB3 H 1.81 0.025 . 1378 . 125 GLN HE21 H 7.23 0.025 . 1379 . 125 GLN HE22 H 6.93 0.025 . 1380 . 125 GLN HG2 H 2.14 0.025 . 1381 . 125 GLN HG3 H 2.14 0.025 . 1382 . 125 GLN N N 121.5 0.64 . 1383 . 125 GLN NE2 N 121.0 0.64 . 1384 . 126 VAL C C 174.7 0.33 . 1385 . 126 VAL CA C 60.9 0.33 . 1386 . 126 VAL CB C 34.6 0.33 . 1387 . 126 VAL CG1 C 21.0 0.33 . 1388 . 126 VAL CG2 C 21.0 0.33 . 1389 . 126 VAL H H 8.48 0.025 . 1390 . 126 VAL HA H 4.96 0.025 . 1391 . 126 VAL HB H 1.96 0.025 . 1392 . 126 VAL HG1 H 0.92 0.025 . 1393 . 126 VAL HG2 H 0.87 0.025 . 1394 . 126 VAL N N 124.9 0.64 . 1395 . 127 CYS C C 172.6 0.33 . 1396 . 127 CYS CA C 55.1 0.33 . 1397 . 127 CYS CB C 29.0 0.33 . 1398 . 127 CYS H H 9.81 0.025 . 1399 . 127 CYS HA H 5.50 0.025 . 1400 . 127 CYS HB2 H 3.21 0.025 . 1401 . 127 CYS HB3 H 2.15 0.025 . 1402 . 127 CYS N N 134.1 0.64 . 1403 . 128 ARG C C 174.2 0.33 . 1404 . 128 ARG CA C 55.0 0.33 . 1405 . 128 ARG CB C 32.7 0.33 . 1406 . 128 ARG CD C 43.5 0.33 . 1407 . 128 ARG CG C 29.2 0.33 . 1408 . 128 ARG H H 8.30 0.025 . 1409 . 128 ARG HA H 5.32 0.025 . 1410 . 128 ARG HB2 H 1.99 0.025 . 1411 . 128 ARG HB3 H 1.79 0.025 . 1412 . 128 ARG HD2 H 3.34 0.025 . 1413 . 128 ARG HD3 H 3.34 0.025 . 1414 . 128 ARG HG2 H 1.72 0.025 . 1415 . 128 ARG HG3 H 1.56 0.025 . 1416 . 128 ARG N N 131.2 0.64 . 1417 . 129 GLN C C 173.7 0.33 . 1418 . 129 GLN CA C 54.4 0.33 . 1419 . 129 GLN CB C 32.9 0.33 . 1420 . 129 GLN CG C 33.5 0.33 . 1421 . 129 GLN H H 9.66 0.025 . 1422 . 129 GLN HA H 5.00 0.025 . 1423 . 129 GLN HB2 H 1.69 0.025 . 1424 . 129 GLN HB3 H 1.69 0.025 . 1425 . 129 GLN HE21 H 5.72 0.025 . 1426 . 129 GLN HE22 H 5.06 0.025 . 1427 . 129 GLN HG2 H 2.28 0.025 . 1428 . 129 GLN HG3 H 2.28 0.025 . 1429 . 129 GLN N N 130.3 0.64 . 1430 . 129 GLN NE2 N 105.7 0.64 . 1431 . 130 VAL C C 173.8 0.33 . 1432 . 130 VAL CA C 61.3 0.33 . 1433 . 130 VAL CB C 34.8 0.33 . 1434 . 130 VAL CG1 C 21.7 0.33 . 1435 . 130 VAL CG2 C 21.7 0.33 . 1436 . 130 VAL H H 7.59 0.025 . 1437 . 130 VAL HA H 4.67 0.025 . 1438 . 130 VAL HB H 1.77 0.025 . 1439 . 130 VAL HG1 H 0.83 0.025 . 1440 . 130 VAL HG2 H 0.50 0.025 . 1441 . 130 VAL N N 123.5 0.64 . 1442 . 131 PHE C C 172.8 0.33 . 1443 . 131 PHE CA C 55.4 0.33 . 1444 . 131 PHE CB C 43.8 0.33 . 1445 . 131 PHE H H 9.75 0.025 . 1446 . 131 PHE HA H 5.09 0.025 . 1447 . 131 PHE HB2 H 3.06 0.025 . 1448 . 131 PHE HB3 H 2.88 0.025 . 1449 . 131 PHE HD1 H 6.96 0.025 . 1450 . 131 PHE HD2 H 6.96 0.025 . 1451 . 131 PHE HE1 H 7.12 0.025 . 1452 . 131 PHE HE2 H 7.12 0.025 . 1453 . 131 PHE N N 129.7 0.64 . 1454 . 132 LYS C C 175.0 0.33 . 1455 . 132 LYS CA C 54.4 0.33 . 1456 . 132 LYS CB C 35.6 0.33 . 1457 . 132 LYS CD C 29.4 0.33 . 1458 . 132 LYS CE C 42.2 0.33 . 1459 . 132 LYS CG C 24.7 0.33 . 1460 . 132 LYS H H 9.40 0.025 . 1461 . 132 LYS HA H 5.35 0.025 . 1462 . 132 LYS HB2 H 1.96 0.025 . 1463 . 132 LYS HB3 H 1.96 0.025 . 1464 . 132 LYS HD2 H 1.73 0.025 . 1465 . 132 LYS HD3 H 1.73 0.025 . 1466 . 132 LYS HE2 H 3.03 0.025 . 1467 . 132 LYS HE3 H 3.03 0.025 . 1468 . 132 LYS HG2 H 1.62 0.025 . 1469 . 132 LYS HG3 H 1.49 0.025 . 1470 . 132 LYS N N 124.7 0.64 . 1471 . 133 LYS C C 175.0 0.33 . 1472 . 133 LYS CA C 57.9 0.33 . 1473 . 133 LYS CB C 33.2 0.33 . 1474 . 133 LYS CD C 29.1 0.33 . 1475 . 133 LYS CE C 42.2 0.33 . 1476 . 133 LYS CG C 24.8 0.33 . 1477 . 133 LYS H H 8.76 0.025 . 1478 . 133 LYS HA H 3.70 0.025 . 1479 . 133 LYS HB2 H 1.50 0.025 . 1480 . 133 LYS HB3 H 1.35 0.025 . 1481 . 133 LYS HD2 H 1.20 0.025 . 1482 . 133 LYS HD3 H 1.20 0.025 . 1483 . 133 LYS HE2 H 2.67 0.025 . 1484 . 133 LYS HE3 H 2.67 0.025 . 1485 . 133 LYS HG2 H 1.13 0.025 . 1486 . 133 LYS HG3 H 0.05 0.025 . 1487 . 133 LYS N N 132.0 0.64 . 1488 . 134 LYS C C 180.6 0.33 . 1489 . 134 LYS CA C 57.1 0.33 . 1490 . 134 LYS CB C 33.4 0.33 . 1491 . 134 LYS CD C 28.8 0.33 . 1492 . 134 LYS CE C 42.0 0.33 . 1493 . 134 LYS CG C 25.0 0.33 . 1494 . 134 LYS H H 8.45 0.025 . 1495 . 134 LYS HA H 4.17 0.025 . 1496 . 134 LYS HB2 H 1.70 0.025 . 1497 . 134 LYS HB3 H 1.44 0.025 . 1498 . 134 LYS HD2 H 1.66 0.025 . 1499 . 134 LYS HD3 H 1.66 0.025 . 1500 . 134 LYS HE2 H 3.04 0.025 . 1501 . 134 LYS HE3 H 2.96 0.025 . 1502 . 134 LYS HG2 H 1.42 0.025 . 1503 . 134 LYS HG3 H 1.42 0.025 . 1504 . 134 LYS N N 136.0 0.64 . stop_ save_ save_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $Ex-con_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Holo CRBP II' _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 . 3 LYS H H 8.55 0.025 . 2 . 3 LYS HA H 4.27 0.025 . 3 . 3 LYS HB2 H 1.34 0.025 . 4 . 3 LYS N N 128.1 0.64 . 5 . 4 ASP H H 7.95 0.025 . 6 . 4 ASP HA H 4.76 0.025 . 7 . 4 ASP HB2 H 2.98 0.025 . 8 . 4 ASP HB3 H 2.50 0.025 . 9 . 4 ASP N N 121.3 0.64 . 10 . 5 GLN H H 10.17 0.025 . 11 . 5 GLN HA H 4.60 0.025 . 12 . 5 GLN HB2 H 2.06 0.025 . 13 . 5 GLN HE21 H 5.78 0.025 . 14 . 5 GLN HE22 H 5.12 0.025 . 15 . 5 GLN HG2 H 2.06 0.025 . 16 . 5 GLN N N 129.6 0.64 . 17 . 5 GLN NE2 N 105.6 0.64 . 18 . 6 ASN H H 8.05 0.025 . 19 . 6 ASN HA H 4.31 0.025 . 20 . 6 ASN HB2 H 2.99 0.025 . 21 . 6 ASN HB3 H 2.46 0.025 . 22 . 6 ASN HD21 H 9.08 0.025 . 23 . 6 ASN HD22 H 7.57 0.025 . 24 . 6 ASN N N 119.3 0.64 . 25 . 6 ASN ND2 N 122.9 0.64 . 26 . 7 GLY H H 8.76 0.025 . 27 . 7 GLY HA2 H 3.99 0.025 . 28 . 7 GLY HA3 H 3.65 0.025 . 29 . 7 GLY N N 109.9 0.64 . 30 . 8 THR H H 8.12 0.025 . 31 . 8 THR HA H 4.86 0.025 . 32 . 8 THR HB H 3.78 0.025 . 33 . 8 THR HG2 H 1.00 0.025 . 34 . 8 THR N N 120.3 0.64 . 35 . 9 TRP H H 9.50 0.025 . 36 . 9 TRP HA H 5.12 0.025 . 37 . 9 TRP HB2 H 3.00 0.025 . 38 . 9 TRP HB3 H 2.77 0.025 . 39 . 9 TRP HE1 H 8.92 0.025 . 40 . 9 TRP N N 129.6 0.64 . 41 . 9 TRP NE1 N 129.3 0.64 . 42 . 10 GLU H H 9.78 0.025 . 43 . 10 GLU HA H 5.18 0.025 . 44 . 10 GLU HB2 H 2.06 0.025 . 45 . 10 GLU HG2 H 2.17 0.025 . 46 . 10 GLU N N 128.6 0.64 . 47 . 11 MET H H 8.51 0.025 . 48 . 11 MET HA H 3.23 0.025 . 49 . 11 MET N N 131.6 0.64 . 50 . 12 GLU H H 9.67 0.025 . 51 . 12 GLU HA H 4.51 0.025 . 52 . 12 GLU HB2 H 1.81 0.025 . 53 . 12 GLU N N 129.1 0.64 . 54 . 13 SER H H 7.70 0.025 . 55 . 13 SER HA H 4.52 0.025 . 56 . 13 SER HB2 H 3.78 0.025 . 57 . 13 SER N N 115.9 0.64 . 58 . 14 ASN H H 8.63 0.025 . 59 . 14 ASN HA H 4.87 0.025 . 60 . 14 ASN HB2 H 2.88 0.025 . 61 . 14 ASN HD21 H 7.30 0.025 . 62 . 14 ASN HD22 H 6.93 0.025 . 63 . 14 ASN N N 124.8 0.64 . 64 . 14 ASN ND2 N 115.6 0.64 . 65 . 15 GLU H H 8.97 0.025 . 66 . 15 GLU HA H 4.62 0.025 . 67 . 15 GLU N N 129.4 0.64 . 68 . 16 ASN H H 9.59 0.025 . 69 . 16 ASN HA H 4.71 0.025 . 70 . 16 ASN HD21 H 7.53 0.025 . 71 . 16 ASN HD22 H 7.38 0.025 . 72 . 16 ASN N N 124.6 0.64 . 73 . 16 ASN ND2 N 113.2 0.64 . 74 . 17 PHE H H 8.18 0.025 . 75 . 17 PHE HA H 5.03 0.025 . 76 . 17 PHE HB2 H 2.79 0.025 . 77 . 17 PHE N N 123.8 0.64 . 78 . 18 GLU H H 9.33 0.025 . 79 . 18 GLU HA H 3.76 0.025 . 80 . 18 GLU HB2 H 1.91 0.025 . 81 . 18 GLU N N 121.1 0.64 . 82 . 19 GLY H H 6.93 0.025 . 83 . 19 GLY HA2 H 4.25 0.025 . 84 . 19 GLY HA3 H 3.61 0.025 . 85 . 19 GLY N N 109.2 0.64 . 86 . 20 TYR H H 7.37 0.025 . 87 . 20 TYR HA H 3.95 0.025 . 88 . 20 TYR HB2 H 3.09 0.025 . 89 . 20 TYR N N 124.8 0.64 . 90 . 21 MET H H 8.16 0.025 . 91 . 21 MET HA H 3.36 0.025 . 92 . 21 MET N N 117.4 0.64 . 93 . 22 LYS H H 8.62 0.025 . 94 . 22 LYS HA H 3.80 0.025 . 95 . 22 LYS HB2 H 1.93 0.025 . 96 . 22 LYS HB3 H 1.70 0.025 . 97 . 22 LYS N N 123.3 0.64 . 98 . 23 ALA H H 7.95 0.025 . 99 . 23 ALA HA H 4.08 0.025 . 100 . 23 ALA HB H 1.41 0.025 . 101 . 23 ALA N N 127.9 0.64 . 102 . 24 LEU H H 6.86 0.025 . 103 . 24 LEU HA H 3.85 0.025 . 104 . 24 LEU N N 118.2 0.64 . 105 . 25 ASP H H 7.96 0.025 . 106 . 25 ASP HA H 4.16 0.025 . 107 . 25 ASP HB2 H 3.12 0.025 . 108 . 25 ASP HB3 H 2.80 0.025 . 109 . 25 ASP N N 115.9 0.64 . 110 . 26 ILE H H 7.62 0.025 . 111 . 26 ILE HA H 3.84 0.025 . 112 . 26 ILE HB H 1.34 0.025 . 113 . 26 ILE HD1 H 0.44 0.025 . 114 . 26 ILE HG2 H 0.95 0.025 . 115 . 26 ILE N N 123.8 0.64 . 116 . 27 ASP H H 8.41 0.025 . 117 . 27 ASP HA H 4.37 0.025 . 118 . 27 ASP HB2 H 2.94 0.025 . 119 . 27 ASP HB3 H 2.78 0.025 . 120 . 27 ASP N N 131.0 0.64 . 121 . 28 PHE H H 8.84 0.025 . 122 . 28 PHE N N 125.1 0.64 . 123 . 29 ALA H H 8.41 0.025 . 124 . 29 ALA HA H 3.79 0.025 . 125 . 29 ALA HB H 1.41 0.025 . 126 . 29 ALA N N 123.9 0.64 . 127 . 30 THR H H 7.92 0.025 . 128 . 30 THR HA H 3.66 0.025 . 129 . 30 THR HB H 4.09 0.025 . 130 . 30 THR HG2 H 1.15 0.025 . 131 . 30 THR N N 119.1 0.64 . 132 . 31 ARG H H 8.35 0.025 . 133 . 31 ARG HA H 3.64 0.025 . 134 . 31 ARG N N 123.3 0.64 . 135 . 32 LYS H H 7.85 0.025 . 136 . 32 LYS HA H 3.70 0.025 . 137 . 32 LYS HB2 H 1.50 0.025 . 138 . 32 LYS HG2 H 1.10 0.025 . 139 . 32 LYS N N 118.9 0.64 . 140 . 33 ILE H H 6.86 0.025 . 141 . 33 ILE HA H 3.59 0.025 . 142 . 33 ILE HB H 1.24 0.025 . 143 . 33 ILE HG12 H 0.78 0.025 . 144 . 33 ILE HG2 H 0.03 0.025 . 145 . 33 ILE N N 120.2 0.64 . 146 . 34 ALA H H 8.29 0.025 . 147 . 34 ALA HA H 4.07 0.025 . 148 . 34 ALA HB H 1.33 0.025 . 149 . 34 ALA N N 122.5 0.64 . 150 . 35 VAL H H 8.21 0.025 . 151 . 35 VAL HA H 4.10 0.025 . 152 . 35 VAL N N 117.2 0.64 . 153 . 36 ARG H H 7.25 0.025 . 154 . 36 ARG HA H 4.52 0.025 . 155 . 36 ARG HB2 H 2.06 0.025 . 156 . 36 ARG HB3 H 1.75 0.025 . 157 . 36 ARG HD2 H 3.21 0.025 . 158 . 36 ARG N N 119.7 0.64 . 159 . 37 LEU H H 6.95 0.025 . 160 . 37 LEU HA H 4.42 0.025 . 161 . 37 LEU HB2 H 1.88 0.025 . 162 . 37 LEU HB3 H 1.69 0.025 . 163 . 37 LEU N N 120.2 0.64 . 164 . 38 THR H H 8.66 0.025 . 165 . 38 THR HA H 4.26 0.025 . 166 . 38 THR HG2 H 1.25 0.025 . 167 . 38 THR N N 122.5 0.64 . 168 . 39 GLN H H 7.09 0.025 . 169 . 39 GLN HA H 5.23 0.025 . 170 . 39 GLN HB2 H 1.56 0.025 . 171 . 39 GLN HE21 H 7.66 0.025 . 172 . 39 GLN HE22 H 4.46 0.025 . 173 . 39 GLN HG2 H 2.22 0.025 . 174 . 39 GLN N N 128.2 0.64 . 175 . 39 GLN NE2 N 108.6 0.64 . 176 . 40 THR H H 8.94 0.025 . 177 . 40 THR HA H 5.27 0.025 . 178 . 40 THR HB H 3.87 0.025 . 179 . 40 THR HG2 H 1.18 0.025 . 180 . 40 THR N N 121.4 0.64 . 181 . 41 LYS H H 9.76 0.025 . 182 . 41 LYS HA H 5.49 0.025 . 183 . 41 LYS HB2 H 1.20 0.025 . 184 . 41 LYS HB3 H 0.98 0.025 . 185 . 41 LYS N N 130.1 0.64 . 186 . 42 ILE H H 9.39 0.025 . 187 . 42 ILE HA H 4.91 0.025 . 188 . 42 ILE HB H 1.67 0.025 . 189 . 42 ILE HD1 H 0.80 0.025 . 190 . 42 ILE HG2 H 0.80 0.025 . 191 . 42 ILE N N 129.3 0.64 . 192 . 43 ILE H H 9.38 0.025 . 193 . 43 ILE HA H 4.56 0.025 . 194 . 43 ILE HB H 2.37 0.025 . 195 . 43 ILE HG2 H 0.78 0.025 . 196 . 43 ILE N N 131.2 0.64 . 197 . 44 VAL H H 8.81 0.025 . 198 . 44 VAL HA H 4.41 0.025 . 199 . 44 VAL HB H 2.01 0.025 . 200 . 44 VAL N N 133.2 0.64 . 201 . 45 GLN H H 9.30 0.025 . 202 . 45 GLN HA H 4.65 0.025 . 203 . 45 GLN HB2 H 0.74 0.025 . 204 . 45 GLN HE21 H 7.49 0.025 . 205 . 45 GLN HE22 H 7.41 0.025 . 206 . 45 GLN HG2 H 1.61 0.025 . 207 . 45 GLN N N 136.0 0.64 . 208 . 45 GLN NE2 N 108.5 0.64 . 209 . 46 ASP H H 8.67 0.025 . 210 . 46 ASP HA H 4.77 0.025 . 211 . 46 ASP HB2 H 2.68 0.025 . 212 . 46 ASP HB3 H 2.42 0.025 . 213 . 46 ASP N N 132.2 0.64 . 214 . 47 GLY H H 9.01 0.025 . 215 . 47 GLY HA2 H 3.99 0.025 . 216 . 47 GLY HA3 H 3.59 0.025 . 217 . 47 GLY N N 118.6 0.64 . 218 . 48 ASP H H 8.89 0.025 . 219 . 48 ASP HA H 5.27 0.025 . 220 . 48 ASP HB2 H 3.28 0.025 . 221 . 48 ASP HB3 H 2.67 0.025 . 222 . 48 ASP N N 130.4 0.64 . 223 . 49 ASN H H 8.31 0.025 . 224 . 49 ASN HA H 5.11 0.025 . 225 . 49 ASN HB2 H 2.99 0.025 . 226 . 49 ASN HB3 H 2.77 0.025 . 227 . 49 ASN HD21 H 7.57 0.025 . 228 . 49 ASN HD22 H 6.94 0.025 . 229 . 49 ASN N N 122.9 0.64 . 230 . 49 ASN ND2 N 117.7 0.64 . 231 . 50 PHE H H 9.38 0.025 . 232 . 50 PHE HA H 4.67 0.025 . 233 . 50 PHE HB2 H 1.65 0.025 . 234 . 50 PHE HB3 H 1.45 0.025 . 235 . 50 PHE N N 127.7 0.64 . 236 . 51 LYS H H 8.97 0.025 . 237 . 51 LYS HA H 5.08 0.025 . 238 . 51 LYS HB2 H 1.64 0.025 . 239 . 51 LYS HE2 H 2.87 0.025 . 240 . 51 LYS N N 126.6 0.64 . 241 . 52 THR H H 8.35 0.025 . 242 . 52 THR HA H 5.82 0.025 . 243 . 52 THR HB H 4.03 0.025 . 244 . 52 THR HG2 H 1.29 0.025 . 245 . 52 THR N N 118.2 0.64 . 246 . 53 LYS H H 9.12 0.025 . 247 . 53 LYS HA H 4.96 0.025 . 248 . 53 LYS HG2 H 1.40 0.025 . 249 . 53 LYS N N 128.8 0.64 . 250 . 54 THR H H 8.47 0.025 . 251 . 54 THR HA H 4.91 0.025 . 252 . 54 THR HB H 4.51 0.025 . 253 . 54 THR HG2 H 1.08 0.025 . 254 . 54 THR N N 124.8 0.64 . 255 . 55 ASN H H 9.51 0.025 . 256 . 55 ASN HA H 5.67 0.025 . 257 . 55 ASN HB2 H 2.72 0.025 . 258 . 55 ASN HB3 H 2.62 0.025 . 259 . 55 ASN HD21 H 7.69 0.025 . 260 . 55 ASN HD22 H 6.88 0.025 . 261 . 55 ASN N N 127.8 0.64 . 262 . 55 ASN ND2 N 117.0 0.64 . 263 . 56 SER H H 8.69 0.025 . 264 . 56 SER HA H 4.96 0.025 . 265 . 56 SER HB2 H 4.49 0.025 . 266 . 56 SER HB3 H 4.36 0.025 . 267 . 56 SER N N 116.9 0.64 . 268 . 57 THR H H 9.10 0.025 . 269 . 57 THR HA H 4.14 0.025 . 270 . 57 THR N N 112.7 0.64 . 271 . 58 PHE H H 7.45 0.025 . 272 . 58 PHE HA H 4.86 0.025 . 273 . 58 PHE HB2 H 3.34 0.025 . 274 . 58 PHE HB3 H 2.62 0.025 . 275 . 58 PHE N N 123.8 0.64 . 276 . 59 ARG H H 6.87 0.025 . 277 . 59 ARG HA H 4.30 0.025 . 278 . 59 ARG HB2 H 1.51 0.025 . 279 . 59 ARG HB3 H 1.29 0.025 . 280 . 59 ARG HE H 7.20 0.025 . 281 . 59 ARG N N 118.6 0.64 . 282 . 59 ARG NE N 125.8 0.64 . 283 . 60 ASN H H 8.49 0.025 . 284 . 60 ASN HA H 5.90 0.025 . 285 . 60 ASN HB2 H 3.17 0.025 . 286 . 60 ASN HB3 H 2.63 0.025 . 287 . 60 ASN HD21 H 7.14 0.025 . 288 . 60 ASN HD22 H 6.41 0.025 . 289 . 60 ASN N N 124.3 0.64 . 290 . 60 ASN ND2 N 113.8 0.64 . 291 . 61 TYR H H 9.48 0.025 . 292 . 61 TYR HB2 H 2.88 0.025 . 293 . 61 TYR N N 123.7 0.64 . 294 . 62 ASP H H 8.46 0.025 . 295 . 62 ASP HA H 5.07 0.025 . 296 . 62 ASP HB2 H 2.63 0.025 . 297 . 62 ASP HB3 H 2.41 0.025 . 298 . 62 ASP N N 136.8 0.64 . 299 . 63 LEU H H 8.31 0.025 . 300 . 63 LEU HA H 4.47 0.025 . 301 . 63 LEU N N 124.4 0.64 . 302 . 64 ASP H H 8.77 0.025 . 303 . 64 ASP HA H 5.32 0.025 . 304 . 64 ASP HB2 H 2.68 0.025 . 305 . 64 ASP HB3 H 2.46 0.025 . 306 . 64 ASP N N 135.9 0.64 . 307 . 65 PHE H H 8.25 0.025 . 308 . 65 PHE HA H 4.41 0.025 . 309 . 65 PHE HB2 H 2.97 0.025 . 310 . 65 PHE HB3 H 2.71 0.025 . 311 . 65 PHE N N 117.8 0.64 . 312 . 66 THR H H 9.35 0.025 . 313 . 66 THR HA H 5.38 0.025 . 314 . 66 THR HB H 3.76 0.025 . 315 . 66 THR HG2 H 1.35 0.025 . 316 . 66 THR N N 121.2 0.64 . 317 . 67 VAL H H 9.48 0.025 . 318 . 67 VAL HA H 3.55 0.025 . 319 . 67 VAL N N 133.3 0.64 . 320 . 68 GLY H H 9.56 0.025 . 321 . 68 GLY HA2 H 4.42 0.025 . 322 . 68 GLY HA3 H 3.63 0.025 . 323 . 68 GLY N N 116.7 0.64 . 324 . 69 VAL H H 7.77 0.025 . 325 . 69 VAL HA H 4.32 0.025 . 326 . 69 VAL HB H 2.21 0.025 . 327 . 69 VAL N N 125.0 0.64 . 328 . 70 GLU H H 9.07 0.025 . 329 . 70 GLU HA H 5.00 0.025 . 330 . 70 GLU HB2 H 2.01 0.025 . 331 . 70 GLU N N 137.2 0.64 . 332 . 71 PHE H H 9.33 0.025 . 333 . 71 PHE HA H 5.18 0.025 . 334 . 71 PHE HB2 H 3.13 0.025 . 335 . 71 PHE HB3 H 3.13 0.025 . 336 . 71 PHE N N 126.4 0.64 . 337 . 72 ASP H H 8.53 0.025 . 338 . 72 ASP HA H 4.96 0.025 . 339 . 72 ASP HB2 H 2.66 0.025 . 340 . 72 ASP N N 123.0 0.64 . 341 . 73 GLU H H 8.82 0.025 . 342 . 73 GLU HA H 4.72 0.025 . 343 . 73 GLU N N 132.9 0.64 . 344 . 74 HIS H H 8.93 0.025 . 345 . 74 HIS HA H 5.78 0.025 . 346 . 74 HIS HB2 H 3.30 0.025 . 347 . 74 HIS HB3 H 3.04 0.025 . 348 . 74 HIS N N 131.0 0.64 . 349 . 75 THR H H 9.29 0.025 . 350 . 75 THR HA H 4.97 0.025 . 351 . 75 THR N N 124.3 0.64 . 352 . 76 LYS H H 8.56 0.025 . 353 . 76 LYS HA H 3.79 0.025 . 354 . 76 LYS HB2 H 1.81 0.025 . 355 . 76 LYS HD2 H 1.81 0.025 . 356 . 76 LYS HG2 H 1.39 0.025 . 357 . 76 LYS N N 131.7 0.64 . 358 . 77 GLY H H 8.95 0.025 . 359 . 77 GLY HA2 H 4.37 0.025 . 360 . 77 GLY N N 118.1 0.64 . 361 . 78 LEU H H 7.80 0.025 . 362 . 78 LEU HA H 4.34 0.025 . 363 . 78 LEU HB2 H 1.61 0.025 . 364 . 78 LEU HG H 1.04 0.025 . 365 . 78 LEU N N 124.7 0.64 . 366 . 79 ASP H H 10.02 0.025 . 367 . 79 ASP HA H 4.46 0.025 . 368 . 79 ASP HB2 H 2.87 0.025 . 369 . 79 ASP HB3 H 2.43 0.025 . 370 . 79 ASP N N 120.2 0.64 . 371 . 80 GLY H H 8.11 0.025 . 372 . 80 GLY HA2 H 3.75 0.025 . 373 . 80 GLY HA3 H 2.93 0.025 . 374 . 80 GLY N N 114.0 0.64 . 375 . 81 ARG H H 7.77 0.025 . 376 . 81 ARG HA H 4.57 0.025 . 377 . 81 ARG HG2 H 1.18 0.025 . 378 . 81 ARG N N 120.7 0.64 . 379 . 82 ASN H H 8.64 0.025 . 380 . 82 ASN HA H 5.64 0.025 . 381 . 82 ASN HB2 H 2.72 0.025 . 382 . 82 ASN HB3 H 2.62 0.025 . 383 . 82 ASN HD21 H 7.57 0.025 . 384 . 82 ASN HD22 H 6.94 0.025 . 385 . 82 ASN N N 121.1 0.64 . 386 . 82 ASN ND2 N 117.7 0.64 . 387 . 83 VAL H H 9.27 0.025 . 388 . 83 VAL HA H 4.86 0.025 . 389 . 83 VAL N N 121.9 0.64 . 390 . 84 LYS H H 8.90 0.025 . 391 . 84 LYS HB2 H 1.61 0.025 . 392 . 84 LYS N N 127.0 0.64 . 393 . 85 THR H H 9.08 0.025 . 394 . 85 THR HA H 4.81 0.025 . 395 . 85 THR HB H 2.26 0.025 . 396 . 85 THR HG2 H 0.62 0.025 . 397 . 85 THR N N 132.5 0.64 . 398 . 86 LEU H H 8.13 0.025 . 399 . 86 LEU HA H 4.46 0.025 . 400 . 86 LEU HB2 H 1.70 0.025 . 401 . 86 LEU HG H 1.25 0.025 . 402 . 86 LEU N N 128.8 0.64 . 403 . 87 VAL H H 9.17 0.025 . 404 . 87 VAL HA H 4.51 0.025 . 405 . 87 VAL HB H 1.37 0.025 . 406 . 87 VAL N N 134.5 0.64 . 407 . 88 THR H H 9.06 0.025 . 408 . 88 THR HA H 4.56 0.025 . 409 . 88 THR HB H 4.11 0.025 . 410 . 88 THR HG2 H 1.10 0.025 . 411 . 88 THR N N 121.4 0.64 . 412 . 89 TRP H H 8.38 0.025 . 413 . 89 TRP HA H 5.33 0.025 . 414 . 89 TRP HB2 H 3.34 0.025 . 415 . 89 TRP HB3 H 3.09 0.025 . 416 . 89 TRP HE1 H 10.74 0.025 . 417 . 89 TRP N N 121.1 0.64 . 418 . 89 TRP NE1 N 132.1 0.64 . 419 . 90 GLU H H 9.53 0.025 . 420 . 90 GLU HA H 4.57 0.025 . 421 . 90 GLU HB2 H 1.90 0.025 . 422 . 90 GLU HB3 H 1.75 0.025 . 423 . 90 GLU HG2 H 2.07 0.025 . 424 . 90 GLU N N 128.7 0.64 . 425 . 91 GLY H H 9.03 0.025 . 426 . 91 GLY HA2 H 3.97 0.025 . 427 . 91 GLY HA3 H 3.56 0.025 . 428 . 91 GLY N N 120.3 0.64 . 429 . 92 ASN H H 8.80 0.025 . 430 . 92 ASN HA H 4.87 0.025 . 431 . 92 ASN HB2 H 2.83 0.025 . 432 . 92 ASN HB3 H 2.72 0.025 . 433 . 92 ASN HD21 H 7.16 0.025 . 434 . 92 ASN HD22 H 4.07 0.025 . 435 . 92 ASN N N 128.2 0.64 . 436 . 92 ASN ND2 N 108.4 0.64 . 437 . 93 THR H H 8.31 0.025 . 438 . 93 THR HA H 4.81 0.025 . 439 . 93 THR HB H 4.26 0.025 . 440 . 93 THR HG2 H 1.19 0.025 . 441 . 93 THR N N 120.3 0.64 . 442 . 94 LEU H H 9.25 0.025 . 443 . 94 LEU HA H 4.40 0.025 . 444 . 94 LEU HB2 H 1.80 0.025 . 445 . 94 LEU HG H 1.23 0.025 . 446 . 94 LEU N N 131.8 0.64 . 447 . 95 VAL H H 9.18 0.025 . 448 . 95 VAL HA H 4.21 0.025 . 449 . 95 VAL HB H 1.80 0.025 . 450 . 95 VAL N N 126.9 0.64 . 451 . 96 CYS H H 9.17 0.025 . 452 . 96 CYS HA H 4.76 0.025 . 453 . 96 CYS HB2 H 0.29 0.025 . 454 . 96 CYS HB3 H 0.01 0.025 . 455 . 96 CYS N N 130.8 0.64 . 456 . 97 VAL H H 8.29 0.025 . 457 . 97 VAL HA H 4.26 0.025 . 458 . 97 VAL HB H 1.85 0.025 . 459 . 97 VAL HG1 H 0.88 0.025 . 460 . 97 VAL N N 132.5 0.64 . 461 . 98 GLN H H 8.28 0.025 . 462 . 98 GLN HA H 4.47 0.025 . 463 . 98 GLN HB2 H 1.81 0.025 . 464 . 98 GLN HB3 H 1.14 0.025 . 465 . 98 GLN HE21 H 7.43 0.025 . 466 . 98 GLN HE22 H 6.66 0.025 . 467 . 98 GLN N N 128.8 0.64 . 468 . 98 GLN NE2 N 117.7 0.64 . 469 . 99 LYS H H 9.15 0.025 . 470 . 99 LYS HA H 4.39 0.025 . 471 . 99 LYS HB2 H 1.87 0.025 . 472 . 99 LYS HD2 H 1.66 0.025 . 473 . 99 LYS N N 130.1 0.64 . 474 . 100 GLY H H 8.59 0.025 . 475 . 100 GLY HA2 H 4.00 0.025 . 476 . 100 GLY N N 118.4 0.64 . 477 . 101 GLU H H 8.49 0.025 . 478 . 101 GLU HA H 4.00 0.025 . 479 . 101 GLU HB2 H 1.91 0.025 . 480 . 101 GLU N N 125.1 0.64 . 481 . 102 LYS H H 7.26 0.025 . 482 . 102 LYS HA H 4.46 0.025 . 483 . 102 LYS HB2 H 1.65 0.025 . 484 . 102 LYS N N 117.2 0.64 . 485 . 103 GLU H H 8.84 0.025 . 486 . 103 GLU HA H 4.24 0.025 . 487 . 103 GLU HB2 H 1.92 0.025 . 488 . 103 GLU N N 127.9 0.64 . 489 . 104 ASN H H 9.18 0.025 . 490 . 104 ASN HA H 4.22 0.025 . 491 . 104 ASN HB2 H 3.15 0.025 . 492 . 104 ASN HB3 H 2.66 0.025 . 493 . 104 ASN HD21 H 7.49 0.025 . 494 . 104 ASN HD22 H 6.75 0.025 . 495 . 104 ASN N N 121.2 0.64 . 496 . 104 ASN ND2 N 115.3 0.64 . 497 . 105 ARG H H 8.26 0.025 . 498 . 105 ARG HA H 5.17 0.025 . 499 . 105 ARG HB2 H 2.22 0.025 . 500 . 105 ARG HG2 H 1.34 0.025 . 501 . 105 ARG N N 123.8 0.64 . 502 . 106 GLY H H 8.74 0.025 . 503 . 106 GLY HA2 H 4.57 0.025 . 504 . 106 GLY HA3 H 3.78 0.025 . 505 . 106 GLY N N 119.5 0.64 . 506 . 107 TRP H H 8.42 0.025 . 507 . 107 TRP HA H 5.64 0.025 . 508 . 107 TRP HB2 H 3.92 0.025 . 509 . 107 TRP HE1 H 9.58 0.025 . 510 . 107 TRP N N 121.7 0.64 . 511 . 107 TRP NE1 N 134.2 0.64 . 512 . 108 LYS H H 9.32 0.025 . 513 . 108 LYS HA H 5.84 0.025 . 514 . 108 LYS HB2 H 1.91 0.025 . 515 . 108 LYS HE2 H 2.80 0.025 . 516 . 108 LYS N N 120.9 0.64 . 517 . 109 GLN H H 9.71 0.025 . 518 . 109 GLN HA H 6.10 0.025 . 519 . 109 GLN HB2 H 1.95 0.025 . 520 . 109 GLN HE21 H 8.39 0.025 . 521 . 109 GLN HE22 H 4.30 0.025 . 522 . 109 GLN N N 126.7 0.64 . 523 . 109 GLN NE2 N 107.8 0.64 . 524 . 110 TRP H H 9.38 0.025 . 525 . 110 TRP HA H 5.42 0.025 . 526 . 110 TRP HB2 H 3.65 0.025 . 527 . 110 TRP HE1 H 9.99 0.025 . 528 . 110 TRP N N 131.9 0.64 . 529 . 110 TRP NE1 N 134.3 0.64 . 530 . 111 VAL H H 8.51 0.025 . 531 . 111 VAL HA H 5.07 0.025 . 532 . 111 VAL HB H 1.98 0.025 . 533 . 111 VAL N N 122.9 0.64 . 534 . 112 GLU H H 9.03 0.025 . 535 . 112 GLU HA H 4.72 0.025 . 536 . 112 GLU HB2 H 2.22 0.025 . 537 . 112 GLU HG2 H 2.37 0.025 . 538 . 112 GLU N N 129.8 0.64 . 539 . 113 GLY H H 9.48 0.025 . 540 . 113 GLY N N 122.9 0.64 . 541 . 114 ASP H H 8.69 0.025 . 542 . 114 ASP HA H 4.76 0.025 . 543 . 114 ASP HB2 H 2.97 0.025 . 544 . 114 ASP HB3 H 2.83 0.025 . 545 . 114 ASP N N 127.9 0.64 . 546 . 115 LYS H H 8.01 0.025 . 547 . 115 LYS HA H 5.44 0.025 . 548 . 115 LYS HB2 H 1.91 0.025 . 549 . 115 LYS HB3 H 1.21 0.025 . 550 . 115 LYS N N 121.1 0.64 . 551 . 116 LEU H H 8.41 0.025 . 552 . 116 LEU HA H 4.26 0.025 . 553 . 116 LEU HB2 H 0.46 0.025 . 554 . 116 LEU N N 126.8 0.64 . 555 . 117 TYR H H 9.02 0.025 . 556 . 117 TYR HA H 4.37 0.025 . 557 . 117 TYR HB2 H 1.34 0.025 . 558 . 117 TYR HB3 H 0.38 0.025 . 559 . 117 TYR N N 129.9 0.64 . 560 . 118 LEU H H 8.43 0.025 . 561 . 118 LEU HA H 5.43 0.025 . 562 . 118 LEU HB2 H 1.60 0.025 . 563 . 118 LEU HG H 1.19 0.025 . 564 . 118 LEU N N 125.3 0.64 . 565 . 119 GLU H H 9.43 0.025 . 566 . 119 GLU HA H 5.52 0.025 . 567 . 119 GLU HB2 H 2.10 0.025 . 568 . 119 GLU N N 128.5 0.64 . 569 . 120 LEU H H 9.63 0.025 . 570 . 120 LEU HA H 4.96 0.025 . 571 . 120 LEU HB2 H 0.88 0.025 . 572 . 120 LEU HB3 H 0.78 0.025 . 573 . 120 LEU N N 130.5 0.64 . 574 . 121 THR H H 8.89 0.025 . 575 . 121 THR HA H 5.57 0.025 . 576 . 121 THR HB H 4.30 0.025 . 577 . 121 THR HG2 H 1.16 0.025 . 578 . 121 THR N N 115.9 0.64 . 579 . 122 CYS H H 8.35 0.025 . 580 . 122 CYS HA H 4.22 0.025 . 581 . 122 CYS HB2 H 2.77 0.025 . 582 . 122 CYS HB3 H 2.53 0.025 . 583 . 122 CYS N N 123.1 0.64 . 584 . 123 GLY H H 8.90 0.025 . 585 . 123 GLY HA2 H 4.11 0.025 . 586 . 123 GLY HA3 H 3.61 0.025 . 587 . 123 GLY N N 123.4 0.64 . 588 . 124 ASP H H 8.55 0.025 . 589 . 124 ASP HA H 4.67 0.025 . 590 . 124 ASP HB2 H 3.00 0.025 . 591 . 124 ASP HB3 H 2.58 0.025 . 592 . 124 ASP N N 130.1 0.64 . 593 . 125 GLN H H 8.35 0.025 . 594 . 125 GLN HA H 4.50 0.025 . 595 . 125 GLN HB2 H 1.71 0.025 . 596 . 125 GLN HG2 H 2.20 0.025 . 597 . 125 GLN N N 121.7 0.64 . 598 . 126 VAL H H 8.51 0.025 . 599 . 126 VAL HA H 4.91 0.025 . 600 . 126 VAL HB H 1.91 0.025 . 601 . 126 VAL N N 125.0 0.64 . 602 . 127 CYS H H 9.84 0.025 . 603 . 127 CYS HA H 5.44 0.025 . 604 . 127 CYS HB2 H 3.13 0.025 . 605 . 127 CYS HB3 H 2.10 0.025 . 606 . 127 CYS N N 134.1 0.64 . 607 . 128 ARG H H 8.33 0.025 . 608 . 128 ARG HA H 5.27 0.025 . 609 . 128 ARG HB2 H 1.92 0.025 . 610 . 128 ARG HB3 H 1.70 0.025 . 611 . 128 ARG HD2 H 3.28 0.025 . 612 . 128 ARG HE H 7.56 0.025 . 613 . 128 ARG N N 131.3 0.64 . 614 . 128 ARG NE N 125.5 0.64 . 615 . 129 GLN H H 9.68 0.025 . 616 . 129 GLN HA H 4.88 0.025 . 617 . 129 GLN HE21 H 5.78 0.025 . 618 . 129 GLN HE22 H 5.12 0.025 . 619 . 129 GLN HG2 H 2.21 0.025 . 620 . 129 GLN N N 130.2 0.64 . 621 . 129 GLN NE2 N 105.6 0.64 . 622 . 130 VAL H H 7.62 0.025 . 623 . 130 VAL N N 123.7 0.64 . 624 . 131 PHE H H 9.78 0.025 . 625 . 131 PHE HA H 5.03 0.025 . 626 . 131 PHE HB2 H 2.98 0.025 . 627 . 131 PHE N N 129.8 0.64 . 628 . 132 LYS H H 9.43 0.025 . 629 . 132 LYS HA H 5.31 0.025 . 630 . 132 LYS HB2 H 1.86 0.025 . 631 . 132 LYS N N 124.8 0.64 . 632 . 133 LYS H H 8.77 0.025 . 633 . 133 LYS HA H 3.64 0.025 . 634 . 133 LYS HB2 H 1.45 0.025 . 635 . 133 LYS N N 132.1 0.64 . 636 . 134 LYS H H 8.46 0.025 . 637 . 134 LYS HA H 4.11 0.025 . 638 . 134 LYS HB2 H 1.61 0.025 . 639 . 134 LYS HB3 H 1.36 0.025 . 640 . 134 LYS HD2 H 1.61 0.025 . 641 . 134 LYS HE2 H 2.91 0.025 . 642 . 134 LYS HG2 H 1.36 0.025 . 643 . 134 LYS N N 136.1 0.64 . stop_ save_