data_18135 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A single GalNAc residue on Threonine-106 modifies the dynamics and the structure of Interferon alpha-2a around the glycosylation site. ; _BMRB_accession_number 18135 _BMRB_flat_file_name bmr18135.str _Entry_type original _Submission_date 2011-12-12 _Accession_date 2011-12-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'SOLUTION STRUCTURE OF GLYCOSYLATED HUMAN INTERFERON ALPHA-2A [WITH GALNAC AT THR 106].' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ghasriani Houman . . 2 Belcourt Pascal . . 3 Sauve Simon . . 4 Hodgson Derek J. . 5 Gingras Genevieve . . 6 Brochu Denis . . 7 Gilbert Michel . . 8 Aubin Yves . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1007 "13C chemical shifts" 731 "15N chemical shifts" 178 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-12 update BMRB 'update entry citation' 2012-12-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'A single N-acetylgalactosamine residue at threonine 106 modifies the dynamics and structure of interferon 2a around the glycosylation site.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23184955 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ghasriani Houman . . 2 Belcourt Pascal J.F. . 3 Sauve Simon . . 4 Hodgson Derek J. . 5 Brochu Denis . . 6 Gilbert Michel . . 7 Aubin Yves . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 247 _Page_last 254 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GLYCOSYLATED HUMAN INTERFERON ALPHA-2A [WITH GALNAC AT THR 106]' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $Interferon_Alpha-2a 'SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)' $A2G stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Interferon_Alpha-2a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Interferon_Alpha-2a _Molecular_mass 19264.242 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 165 _Mol_residue_sequence ; CDLPQTHSLGSRRTLMLLAQ MRKISLFSCLKDRHDFGFPQ EEFGNQFQKAETIPVLHEMI QQIFNLFSTKDSSAAWDETL LDKFYTELYQQLNDLEACVI QGVGVTETPLMKEDSILAVR KYFQRITLYLKEKKYSPCAW EVVRAEIMRSFSLSTNLQES LRSKE ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 ASP 3 LEU 4 PRO 5 GLN 6 THR 7 HIS 8 SER 9 LEU 10 GLY 11 SER 12 ARG 13 ARG 14 THR 15 LEU 16 MET 17 LEU 18 LEU 19 ALA 20 GLN 21 MET 22 ARG 23 LYS 24 ILE 25 SER 26 LEU 27 PHE 28 SER 29 CYS 30 LEU 31 LYS 32 ASP 33 ARG 34 HIS 35 ASP 36 PHE 37 GLY 38 PHE 39 PRO 40 GLN 41 GLU 42 GLU 43 PHE 44 GLY 45 ASN 46 GLN 47 PHE 48 GLN 49 LYS 50 ALA 51 GLU 52 THR 53 ILE 54 PRO 55 VAL 56 LEU 57 HIS 58 GLU 59 MET 60 ILE 61 GLN 62 GLN 63 ILE 64 PHE 65 ASN 66 LEU 67 PHE 68 SER 69 THR 70 LYS 71 ASP 72 SER 73 SER 74 ALA 75 ALA 76 TRP 77 ASP 78 GLU 79 THR 80 LEU 81 LEU 82 ASP 83 LYS 84 PHE 85 TYR 86 THR 87 GLU 88 LEU 89 TYR 90 GLN 91 GLN 92 LEU 93 ASN 94 ASP 95 LEU 96 GLU 97 ALA 98 CYS 99 VAL 100 ILE 101 GLN 102 GLY 103 VAL 104 GLY 105 VAL 106 THR 107 GLU 108 THR 109 PRO 110 LEU 111 MET 112 LYS 113 GLU 114 ASP 115 SER 116 ILE 117 LEU 118 ALA 119 VAL 120 ARG 121 LYS 122 TYR 123 PHE 124 GLN 125 ARG 126 ILE 127 THR 128 LEU 129 TYR 130 LEU 131 LYS 132 GLU 133 LYS 134 LYS 135 TYR 136 SER 137 PRO 138 CYS 139 ALA 140 TRP 141 GLU 142 VAL 143 VAL 144 ARG 145 ALA 146 GLU 147 ILE 148 MET 149 ARG 150 SER 151 PHE 152 SER 153 LEU 154 SER 155 THR 156 ASN 157 LEU 158 GLN 159 GLU 160 SER 161 LEU 162 ARG 163 SER 164 LYS 165 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 16677 entity_1 100.00 165 100.00 100.00 4.16e-118 BMRB 18344 ggIFN_alpha-2a 100.00 165 100.00 100.00 4.16e-118 BMRB 4081 Interferon_alpha-2a 100.00 165 100.00 100.00 4.16e-118 PDB 1ITF "Interferon Alpha-2a, Nmr, 24 Structures" 100.00 165 100.00 100.00 4.16e-118 PDB 1RH2 "Recombinant Human Interferon-Alpha 2b" 100.00 165 98.79 99.39 5.03e-117 PDB 2HYM "Nmr Based Docking Model Of The Complex Between The Human Type I Interferon Receptor And Human Interferon Alpha-2" 100.00 165 100.00 100.00 4.16e-118 PDB 2KZ1 "Inter-Molecular Interactions In A 44 Kda Interferon-Receptor Complex Detected By Asymmetric Back-Protonation And 2d Noesy" 100.00 165 100.00 100.00 4.16e-118 PDB 2LAG "Structure Of The 44 Kda Complex Of Interferon-Alpha2 With The Extracellular Part Of Ifnar2 Obtained By 2d-Double Difference Noe" 100.00 165 100.00 100.00 4.16e-118 PDB 2LMS "A Single Galnac Residue On Threonine-106 Modifies The Dynamics And The Structure Of Interferon Alpha-2a Around The Glycosylatio" 100.00 166 100.00 100.00 3.99e-118 PDB 3S9D "Binary Complex Between Ifna2 And Ifnar2" 100.00 168 97.58 98.18 1.11e-114 PDB 3SE3 "Human Ifna2-ifnar Ternary Complex" 100.00 166 97.58 98.79 2.19e-115 PDB 4YPG "Structural Insights Into The Neutralization Properties Of A Human Anti-interferon Monoclonal Antibody" 96.36 161 100.00 100.00 5.22e-114 PDB 4Z5R "Rontalizumab Fab Bound To Interferon-a2" 100.00 165 100.00 100.00 4.16e-118 DBJ BAJ20902 "interferon, alpha 2 [synthetic construct]" 100.00 188 99.39 100.00 7.30e-118 EMBL CAA23805 "unnamed protein product [Homo sapiens]" 100.00 188 100.00 100.00 2.70e-118 EMBL CAA23809 "interferon alpha-2 precursor [Homo sapiens]" 100.00 182 99.39 100.00 1.07e-117 EMBL CAA23810 "unnamed protein product [Homo sapiens]" 100.00 188 100.00 100.00 2.70e-118 EMBL CAA25770 "unnamed protein product [synthetic construct]" 100.00 166 99.39 100.00 1.14e-117 EMBL CAA46954 "leukocytic interferon alpha-2 [synthetic construct]" 100.00 166 99.39 100.00 1.14e-117 GB AAA52715 "alpha 2 interferon, partial [Homo sapiens]" 100.00 165 99.39 100.00 1.12e-117 GB AAA59181 "interferon [Homo sapiens]" 100.00 188 100.00 100.00 2.70e-118 GB AAB59402 "interferon alpha-a [Homo sapiens]" 100.00 188 99.39 100.00 7.30e-118 GB AAC64915 "interferon alpha 2b- 44LQ [synthetic construct]" 100.00 165 98.18 98.79 4.30e-115 GB AAH74936 "Interferon, alpha 2 [Homo sapiens]" 100.00 188 99.39 100.00 7.30e-118 PRF 0611561A interferon 100.00 188 100.00 100.00 2.70e-118 PRF 0906342A "interferon C term modified" 93.33 164 100.00 100.00 9.81e-110 REF NP_000596 "interferon alpha-2 precursor [Homo sapiens]" 100.00 188 99.39 100.00 7.30e-118 REF XP_003830724 "PREDICTED: interferon alpha-2 [Pan paniscus]" 100.00 188 98.18 100.00 8.73e-117 REF XP_004047919 "PREDICTED: interferon alpha-2 [Gorilla gorilla gorilla]" 100.00 188 98.18 100.00 1.17e-116 REF XP_528568 "PREDICTED: interferon alpha-2 [Pan troglodytes]" 100.00 188 98.18 100.00 8.73e-117 SP P01563 "RecName: Full=Interferon alpha-2; Short=IFN-alpha-2; AltName: Full=Interferon alpha-A; Short=LeIF A; Flags: Precursor" 100.00 188 100.00 100.00 2.70e-118 stop_ save_ ############# # Ligands # ############# save_A2G _Saveframe_category ligand _Mol_type "non-polymer (SACCHARIDE)" _Name_common "A2G (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)" _BMRB_code . _PDB_code A2G _Molecular_mass 221.208 _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 Mon Jan 9 11:53:54 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O O O . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? H1 H1 H . 0 . ? HO1 HO1 H . 0 . ? H2 H2 H . 0 . ? HN2 HN2 H . 0 . ? H3 H3 H . 0 . ? HO3 HO3 H . 0 . ? H4 H4 H . 0 . ? HO4 HO4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? H14 H14 H . 0 . ? H15 H15 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 O C5 ? ? SING C1 O ? ? SING C1 C2 ? ? SING C1 H1 ? ? SING O1 C1 ? ? SING O1 HO1 ? ? SING C2 C3 ? ? SING C2 H2 ? ? SING N2 C2 ? ? SING N2 HN2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING O4 HO4 ? ? SING C5 C4 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H6 ? ? SING C7 N2 ? ? DOUB O7 C7 ? ? SING C8 C7 ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING C6 H14 ? ? SING O6 H15 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide entity_1 1 CYS SG entity_1 98 CYS SG single disulfide entity_1 29 CYS SG entity_1 138 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Interferon_Alpha-2a Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $Interferon_Alpha-2a 'recombinant technology' . . . BL21 DE3 pET-15b 'Number of N-terminal Histidines: 10.' $A2G 'enzymatic semisynthesis' . . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Buffer: 25mM Deuturated Sodium Acetate at pH 3.5.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Interferon_Alpha-2a 0.85 mM '[U-100% 13C; U-100% 15N]' 'Denaturated Sodium Acetate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Buffer: 25mM Deuturated Sodium Acetate at pH 3.5.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Interferon_Alpha-2a 0.53 mM '[U-100% 13C; U-100% 15N]' 'Deuturated Sodium Acetate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Buffer: 25mM Deuturated Sodium Acetate at pH 3.5.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Interferon_Alpha-2a 0.87 mM '[U-100% 13C; U-100% 15N]' 'Deuturated Sodium Acetate' 25 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'In CYANA residue library a modified threonine entry, where OG1 of threonine is covalently linked to C1 of N-Acetyl-D-Galactosamine (alpha), was inserted.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_(hb)CB(cgcd)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (hb)CB(cgcd)HD' _Sample_label $sample_3 save_ save_2D_(hb)CB(cgcdce)HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (hb)CB(cgcdce)HE' _Sample_label $sample_3 save_ save_4D_(C13)HSQC-NOESY-(N15)HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D (C13)HSQC-NOESY-(N15)HSQC' _Sample_label $sample_1 save_ save_4D_(C13)HSQC-NOESY-(C13)HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D (C13)HSQC-NOESY-(C13)HSQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '25mM Deuturated Sodium Acetate at pH 3.5.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298.15 . K pH 3.5 . pH pressure 1 . atm 'ionic strength' 25 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.10132912 DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.25144953 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_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 CYS HA H 4.603 0.020 1 2 1 1 CYS HB2 H 3.088 0.020 2 3 1 1 CYS HB3 H 3.091 0.020 2 4 1 1 CYS H H 8.912 0.020 1 5 1 1 CYS C C 172.971 0.400 1 6 1 1 CYS CA C 55.949 0.400 1 7 1 1 CYS CB C 41.684 0.400 1 8 1 1 CYS N N 121.242 0.400 1 9 2 2 ASP H H 8.773 0.020 1 10 2 2 ASP HA H 4.710 0.020 1 11 2 2 ASP HB2 H 2.622 0.020 2 12 2 2 ASP HB3 H 2.728 0.020 2 13 2 2 ASP C C 174.758 0.400 1 14 2 2 ASP CA C 52.843 0.400 1 15 2 2 ASP CB C 39.321 0.400 1 16 2 2 ASP N N 125.691 0.400 1 17 3 3 LEU H H 8.164 0.020 1 18 3 3 LEU HA H 4.401 0.020 1 19 3 3 LEU HB2 H 1.424 0.020 2 20 3 3 LEU HB3 H 1.620 0.020 2 21 3 3 LEU HG H 1.606 0.020 1 22 3 3 LEU HD1 H 0.807 0.020 2 23 3 3 LEU HD2 H 0.835 0.020 2 24 3 3 LEU CA C 53.653 0.400 1 25 3 3 LEU CB C 40.555 0.400 1 26 3 3 LEU CG C 26.878 0.400 1 27 3 3 LEU CD1 C 24.977 0.400 1 28 3 3 LEU CD2 C 24.398 0.400 1 29 3 3 LEU N N 123.957 0.400 1 30 4 4 PRO HA H 4.314 0.020 1 31 4 4 PRO HB2 H 2.247 0.020 2 32 4 4 PRO HB3 H 1.831 0.020 2 33 4 4 PRO HG2 H 1.948 0.020 2 34 4 4 PRO HG3 H 1.948 0.020 2 35 4 4 PRO HD2 H 3.545 0.020 2 36 4 4 PRO HD3 H 3.731 0.020 2 37 4 4 PRO C C 176.213 0.400 1 38 4 4 PRO CA C 63.908 0.400 1 39 4 4 PRO CB C 31.894 0.400 1 40 4 4 PRO CG C 27.608 0.400 1 41 4 4 PRO CD C 50.436 0.400 1 42 5 5 GLN H H 8.767 0.020 1 43 5 5 GLN HA H 4.226 0.020 1 44 5 5 GLN HB2 H 2.053 0.020 2 45 5 5 GLN HB3 H 2.099 0.020 2 46 5 5 GLN HG2 H 2.367 0.020 2 47 5 5 GLN HG3 H 2.367 0.020 2 48 5 5 GLN HE21 H 6.202 0.020 2 49 5 5 GLN HE22 H 6.852 0.020 2 50 5 5 GLN C C 176.995 0.400 1 51 5 5 GLN CA C 57.710 0.400 1 52 5 5 GLN CB C 28.951 0.400 1 53 5 5 GLN CG C 33.919 0.400 1 54 5 5 GLN N N 121.621 0.400 1 55 5 5 GLN NE2 N 108.096 0.400 1 56 6 6 THR H H 7.865 0.020 1 57 6 6 THR HA H 4.135 0.020 1 58 6 6 THR HB H 4.141 0.020 1 59 6 6 THR HG2 H 1.087 0.020 1 60 6 6 THR C C 174.695 0.400 1 61 6 6 THR CA C 62.661 0.400 1 62 6 6 THR CB C 69.365 0.400 1 63 6 6 THR CG2 C 21.764 0.400 1 64 6 6 THR N N 111.419 0.400 1 65 7 7 HIS H H 8.567 0.020 1 66 7 7 HIS HA H 4.585 0.020 1 67 7 7 HIS HB2 H 3.155 0.020 2 68 7 7 HIS HB3 H 3.308 0.020 2 69 7 7 HIS HD2 H 7.278 0.020 1 70 7 7 HIS HE1 H 8.529 0.020 1 71 7 7 HIS C C 174.980 0.400 1 72 7 7 HIS CA C 56.004 0.400 1 73 7 7 HIS CB C 28.163 0.400 1 74 7 7 HIS CD2 C 120.200 0.400 1 75 7 7 HIS CE1 C 136.137 0.400 1 76 7 7 HIS N N 119.137 0.400 1 77 8 8 SER H H 8.180 0.020 1 78 8 8 SER HA H 4.363 0.020 1 79 8 8 SER HB2 H 3.888 0.020 2 80 8 8 SER HB3 H 3.994 0.020 2 81 8 8 SER C C 175.312 0.400 1 82 8 8 SER CA C 58.969 0.400 1 83 8 8 SER CB C 63.439 0.400 1 84 8 8 SER N N 115.796 0.400 1 85 9 9 LEU H H 8.404 0.020 1 86 9 9 LEU HA H 4.155 0.020 1 87 9 9 LEU HB2 H 1.608 0.020 2 88 9 9 LEU HB3 H 1.606 0.020 2 89 9 9 LEU HG H 1.554 0.020 1 90 9 9 LEU HD1 H 0.864 0.020 2 91 9 9 LEU HD2 H 0.829 0.020 2 92 9 9 LEU C C 178.568 0.400 1 93 9 9 LEU CA C 56.966 0.400 1 94 9 9 LEU CB C 41.796 0.400 1 95 9 9 LEU CG C 27.046 0.400 1 96 9 9 LEU CD1 C 24.249 0.400 1 97 9 9 LEU CD2 C 24.341 0.400 1 98 9 9 LEU N N 123.844 0.400 1 99 10 10 GLY H H 8.438 0.020 1 100 10 10 GLY HA2 H 3.930 0.020 2 101 10 10 GLY HA3 H 3.886 0.020 2 102 10 10 GLY C C 174.586 0.400 1 103 10 10 GLY CA C 46.905 0.400 1 104 10 10 GLY N N 107.582 0.400 1 105 11 11 SER H H 8.249 0.020 1 106 11 11 SER HA H 4.156 0.020 1 107 11 11 SER HB2 H 3.866 0.020 2 108 11 11 SER HB3 H 3.866 0.020 2 109 11 11 SER C C 175.749 0.400 1 110 11 11 SER CA C 61.299 0.400 1 111 11 11 SER CB C 62.653 0.400 1 112 11 11 SER N N 118.806 0.400 1 113 12 12 ARG H H 8.027 0.020 1 114 12 12 ARG HA H 3.954 0.020 1 115 12 12 ARG HB2 H 1.801 0.020 2 116 12 12 ARG HB3 H 1.801 0.020 2 117 12 12 ARG HG2 H 1.535 0.020 2 118 12 12 ARG HG3 H 1.658 0.020 2 119 12 12 ARG HD2 H 3.125 0.020 2 120 12 12 ARG HD3 H 3.125 0.020 2 121 12 12 ARG C C 178.283 0.400 1 122 12 12 ARG CA C 59.830 0.400 1 123 12 12 ARG CB C 29.584 0.400 1 124 12 12 ARG CG C 27.903 0.400 1 125 12 12 ARG CD C 43.308 0.400 1 126 12 12 ARG N N 121.986 0.400 1 127 13 13 ARG H H 8.437 0.020 1 128 13 13 ARG HA H 3.839 0.020 1 129 13 13 ARG HB2 H 1.686 0.020 2 130 13 13 ARG HB3 H 1.427 0.020 2 131 13 13 ARG HD2 H 3.128 0.020 2 132 13 13 ARG HD3 H 3.128 0.020 2 133 13 13 ARG C C 178.480 0.400 1 134 13 13 ARG CA C 60.491 0.400 1 135 13 13 ARG CB C 30.082 0.400 1 136 13 13 ARG CD C 43.698 0.400 1 137 13 13 ARG N N 119.432 0.400 1 138 14 14 THR H H 7.957 0.020 1 139 14 14 THR HA H 3.532 0.020 1 140 14 14 THR HB H 4.192 0.020 1 141 14 14 THR HG2 H 0.513 0.020 1 142 14 14 THR C C 175.584 0.400 1 143 14 14 THR CA C 68.036 0.400 1 144 14 14 THR CB C 67.969 0.400 1 145 14 14 THR CG2 C 21.534 0.400 1 146 14 14 THR N N 116.879 0.400 1 147 15 15 LEU H H 7.550 0.020 1 148 15 15 LEU HA H 3.946 0.020 1 149 15 15 LEU HB2 H 1.579 0.020 2 150 15 15 LEU HB3 H 1.808 0.020 2 151 15 15 LEU HG H 1.709 0.020 1 152 15 15 LEU HD1 H 0.868 0.020 2 153 15 15 LEU HD2 H 0.900 0.020 2 154 15 15 LEU C C 178.652 0.400 1 155 15 15 LEU CA C 58.088 0.400 1 156 15 15 LEU CB C 41.554 0.400 1 157 15 15 LEU CG C 26.982 0.400 1 158 15 15 LEU CD1 C 24.049 0.400 1 159 15 15 LEU CD2 C 25.040 0.400 1 160 15 15 LEU N N 120.252 0.400 1 161 16 16 MET H H 7.985 0.020 1 162 16 16 MET HA H 4.023 0.020 1 163 16 16 MET HB2 H 2.099 0.020 2 164 16 16 MET HB3 H 2.099 0.020 2 165 16 16 MET HG2 H 2.431 0.020 2 166 16 16 MET HG3 H 2.612 0.020 2 167 16 16 MET HE H 1.948 0.020 1 168 16 16 MET C C 178.718 0.400 1 169 16 16 MET CA C 58.513 0.400 1 170 16 16 MET CB C 32.150 0.400 1 171 16 16 MET CG C 31.657 0.400 1 172 16 16 MET CE C 16.960 0.400 1 173 16 16 MET N N 118.788 0.400 1 174 17 17 LEU H H 7.829 0.020 1 175 17 17 LEU HA H 3.972 0.020 1 176 17 17 LEU HB2 H 1.973 0.020 2 177 17 17 LEU HB3 H 0.916 0.020 2 178 17 17 LEU HG H 1.686 0.020 1 179 17 17 LEU HD1 H 0.818 0.020 2 180 17 17 LEU HD2 H 0.778 0.020 2 181 17 17 LEU C C 178.238 0.400 1 182 17 17 LEU CA C 57.727 0.400 1 183 17 17 LEU CB C 42.135 0.400 1 184 17 17 LEU CG C 23.182 0.400 1 185 17 17 LEU CD1 C 26.260 0.400 1 186 17 17 LEU CD2 C 22.980 0.400 1 187 17 17 LEU N N 120.644 0.400 1 188 18 18 LEU H H 7.499 0.020 1 189 18 18 LEU HA H 3.506 0.020 1 190 18 18 LEU HB2 H 1.583 0.020 2 191 18 18 LEU HB3 H 1.095 0.020 2 192 18 18 LEU HG H 1.115 0.020 1 193 18 18 LEU HD1 H 0.380 0.020 2 194 18 18 LEU HD2 H 0.153 0.020 2 195 18 18 LEU C C 175.739 0.400 1 196 18 18 LEU CA C 57.656 0.400 1 197 18 18 LEU CB C 42.242 0.400 1 198 18 18 LEU CG C 27.441 0.400 1 199 18 18 LEU CD1 C 25.313 0.400 1 200 18 18 LEU CD2 C 23.722 0.400 1 201 18 18 LEU N N 118.280 0.400 1 202 19 19 ALA H H 7.950 0.020 1 203 19 19 ALA HA H 3.837 0.020 1 204 19 19 ALA HB H 1.406 0.020 1 205 19 19 ALA C C 180.736 0.400 1 206 19 19 ALA CA C 55.066 0.400 1 207 19 19 ALA CB C 18.077 0.400 1 208 19 19 ALA N N 121.961 0.400 1 209 20 20 GLN H H 7.958 0.020 1 210 20 20 GLN HA H 3.935 0.020 1 211 20 20 GLN HB2 H 2.226 0.020 2 212 20 20 GLN HB3 H 1.979 0.020 2 213 20 20 GLN HG2 H 2.325 0.020 2 214 20 20 GLN HG3 H 2.539 0.020 2 215 20 20 GLN HE21 H 6.468 0.020 2 216 20 20 GLN HE22 H 7.181 0.020 2 217 20 20 GLN C C 176.945 0.400 1 218 20 20 GLN CA C 58.015 0.400 1 219 20 20 GLN CB C 28.474 0.400 1 220 20 20 GLN CG C 34.556 0.400 1 221 20 20 GLN N N 118.605 0.400 1 222 20 20 GLN NE2 N 109.139 0.400 1 223 21 21 MET H H 7.420 0.020 1 224 21 21 MET HA H 3.861 0.020 1 225 21 21 MET HB2 H 1.484 0.020 2 226 21 21 MET HB3 H 1.588 0.020 2 227 21 21 MET HG2 H 2.039 0.020 2 228 21 21 MET HG3 H 2.116 0.020 2 229 21 21 MET HE H 0.380 0.020 1 230 21 21 MET C C 174.671 0.400 1 231 21 21 MET CA C 57.111 0.400 1 232 21 21 MET CB C 34.073 0.400 1 233 21 21 MET CG C 32.700 0.400 1 234 21 21 MET CE C 15.171 0.400 1 235 21 21 MET N N 116.693 0.400 1 236 22 22 ARG H H 6.484 0.020 1 237 22 22 ARG HA H 3.853 0.020 1 238 22 22 ARG HB2 H 1.425 0.020 2 239 22 22 ARG HB3 H 1.710 0.020 2 240 22 22 ARG HG2 H 1.439 0.020 2 241 22 22 ARG HG3 H 2.051 0.020 2 242 22 22 ARG HD2 H 3.050 0.020 2 243 22 22 ARG HD3 H 3.297 0.020 2 244 22 22 ARG C C 175.950 0.400 1 245 22 22 ARG CA C 58.452 0.400 1 246 22 22 ARG CB C 31.514 0.400 1 247 22 22 ARG CG C 26.485 0.400 1 248 22 22 ARG CD C 43.984 0.400 1 249 22 22 ARG N N 115.451 0.400 1 250 23 23 LYS H H 10.212 0.020 1 251 23 23 LYS HA H 4.485 0.020 1 252 23 23 LYS HB2 H 1.730 0.020 2 253 23 23 LYS HB3 H 1.860 0.020 2 254 23 23 LYS HG2 H 1.946 0.020 2 255 23 23 LYS HG3 H 1.458 0.020 2 256 23 23 LYS HD2 H 1.735 0.020 2 257 23 23 LYS HD3 H 1.625 0.020 2 258 23 23 LYS HE2 H 3.049 0.020 2 259 23 23 LYS HE3 H 3.049 0.020 2 260 23 23 LYS C C 176.643 0.400 1 261 23 23 LYS CA C 57.287 0.400 1 262 23 23 LYS CB C 36.261 0.400 1 263 23 23 LYS CG C 25.212 0.400 1 264 23 23 LYS CD C 29.760 0.400 1 265 23 23 LYS CE C 41.837 0.400 1 266 23 23 LYS N N 128.593 0.400 1 267 24 24 ILE H H 8.465 0.020 1 268 24 24 ILE HA H 4.484 0.020 1 269 24 24 ILE HB H 1.801 0.020 1 270 24 24 ILE HG12 H 1.203 0.020 2 271 24 24 ILE HG13 H 1.252 0.020 2 272 24 24 ILE HG2 H 0.814 0.020 1 273 24 24 ILE HD1 H 0.678 0.020 1 274 24 24 ILE C C 173.878 0.400 1 275 24 24 ILE CA C 59.597 0.400 1 276 24 24 ILE CB C 41.456 0.400 1 277 24 24 ILE CG1 C 26.492 0.400 1 278 24 24 ILE CG2 C 17.526 0.400 1 279 24 24 ILE CD1 C 14.485 0.400 1 280 24 24 ILE N N 118.605 0.400 1 281 25 25 SER H H 8.104 0.020 1 282 25 25 SER HA H 4.481 0.020 1 283 25 25 SER HB2 H 3.888 0.020 2 284 25 25 SER HB3 H 3.757 0.020 2 285 25 25 SER C C 176.359 0.400 1 286 25 25 SER CA C 56.975 0.400 1 287 25 25 SER CB C 64.759 0.400 1 288 25 25 SER N N 113.658 0.400 1 289 26 26 LEU H H 8.802 0.020 1 290 26 26 LEU HA H 3.877 0.020 1 291 26 26 LEU HB2 H 1.405 0.020 2 292 26 26 LEU HB3 H 1.671 0.020 2 293 26 26 LEU HG H 1.615 0.020 1 294 26 26 LEU HD1 H 0.826 0.020 2 295 26 26 LEU HD2 H 0.773 0.020 2 296 26 26 LEU C C 178.946 0.400 1 297 26 26 LEU CA C 57.678 0.400 1 298 26 26 LEU CB C 41.719 0.400 1 299 26 26 LEU CG C 27.077 0.400 1 300 26 26 LEU CD1 C 24.733 0.400 1 301 26 26 LEU CD2 C 25.054 0.400 1 302 26 26 LEU N N 127.566 0.400 1 303 27 27 PHE H H 7.986 0.020 1 304 27 27 PHE HA H 4.238 0.020 1 305 27 27 PHE HB2 H 3.135 0.020 2 306 27 27 PHE HB3 H 2.995 0.020 2 307 27 27 PHE HD1 H 7.178 0.020 1 308 27 27 PHE HD2 H 7.178 0.020 1 309 27 27 PHE HE1 H 7.301 0.020 1 310 27 27 PHE HE2 H 7.301 0.020 1 311 27 27 PHE C C 177.067 0.400 1 312 27 27 PHE CA C 60.090 0.400 1 313 27 27 PHE CB C 38.262 0.400 1 314 27 27 PHE CD1 C 131.542 0.400 1 315 27 27 PHE CD2 C 131.542 0.400 1 316 27 27 PHE CE1 C 131.485 0.400 1 317 27 27 PHE CE2 C 131.485 0.400 1 318 27 27 PHE N N 117.143 0.400 1 319 28 28 SER H H 7.929 0.020 1 320 28 28 SER HA H 4.505 0.020 1 321 28 28 SER HB2 H 3.983 0.020 2 322 28 28 SER HB3 H 4.047 0.020 2 323 28 28 SER C C 174.533 0.400 1 324 28 28 SER CA C 59.447 0.400 1 325 28 28 SER CB C 63.790 0.400 1 326 28 28 SER N N 115.200 0.400 1 327 29 29 CYS H H 7.865 0.020 1 328 29 29 CYS HA H 5.082 0.020 1 329 29 29 CYS HB2 H 3.393 0.020 2 330 29 29 CYS HB3 H 2.555 0.020 2 331 29 29 CYS C C 176.475 0.400 1 332 29 29 CYS CA C 53.430 0.400 1 333 29 29 CYS CB C 37.242 0.400 1 334 29 29 CYS N N 119.870 0.400 1 335 30 30 LEU H H 7.812 0.020 1 336 30 30 LEU HA H 3.961 0.020 1 337 30 30 LEU HB2 H 1.739 0.020 2 338 30 30 LEU HB3 H 1.459 0.020 2 339 30 30 LEU HG H 1.731 0.020 1 340 30 30 LEU HD1 H 0.789 0.020 2 341 30 30 LEU HD2 H 0.903 0.020 2 342 30 30 LEU C C 179.774 0.400 1 343 30 30 LEU CA C 58.303 0.400 1 344 30 30 LEU CB C 41.576 0.400 1 345 30 30 LEU CG C 25.164 0.400 1 346 30 30 LEU CD1 C 23.114 0.400 1 347 30 30 LEU CD2 C 25.088 0.400 1 348 30 30 LEU N N 122.259 0.400 1 349 31 31 LYS H H 8.597 0.020 1 350 31 31 LYS HA H 4.690 0.020 1 351 31 31 LYS HB2 H 1.770 0.020 2 352 31 31 LYS HB3 H 1.730 0.020 2 353 31 31 LYS HG2 H 1.371 0.020 2 354 31 31 LYS HG3 H 1.341 0.020 2 355 31 31 LYS HD2 H 1.339 0.020 2 356 31 31 LYS HD3 H 1.339 0.020 2 357 31 31 LYS HE2 H 2.925 0.020 2 358 31 31 LYS HE3 H 2.925 0.020 2 359 31 31 LYS C C 176.692 0.400 1 360 31 31 LYS CA C 54.077 0.400 1 361 31 31 LYS CB C 31.587 0.400 1 362 31 31 LYS CG C 24.790 0.400 1 363 31 31 LYS CD C 29.028 0.400 1 364 31 31 LYS CE C 42.624 0.400 1 365 31 31 LYS N N 117.731 0.400 1 366 32 32 ASP H H 7.808 0.020 1 367 32 32 ASP HA H 4.694 0.020 1 368 32 32 ASP HB2 H 2.823 0.020 2 369 32 32 ASP HB3 H 2.421 0.020 2 370 32 32 ASP C C 175.505 0.400 1 371 32 32 ASP CA C 54.088 0.400 1 372 32 32 ASP CB C 41.808 0.400 1 373 32 32 ASP N N 117.841 0.400 1 374 33 33 ARG H H 7.378 0.020 1 375 33 33 ARG HA H 4.041 0.020 1 376 33 33 ARG HB2 H 1.789 0.020 2 377 33 33 ARG HB3 H 1.789 0.020 2 378 33 33 ARG HG2 H 1.659 0.020 2 379 33 33 ARG HG3 H 1.726 0.020 2 380 33 33 ARG HD2 H 3.106 0.020 2 381 33 33 ARG HD3 H 3.101 0.020 2 382 33 33 ARG C C 175.286 0.400 1 383 33 33 ARG CA C 58.083 0.400 1 384 33 33 ARG CB C 30.013 0.400 1 385 33 33 ARG CG C 27.185 0.400 1 386 33 33 ARG CD C 43.173 0.400 1 387 33 33 ARG N N 120.876 0.400 1 388 34 34 HIS H H 7.974 0.020 1 389 34 34 HIS HA H 4.212 0.020 1 390 34 34 HIS HB2 H 2.650 0.020 2 391 34 34 HIS HB3 H 2.650 0.020 2 392 34 34 HIS HD2 H 7.143 0.020 1 393 34 34 HIS HE1 H 8.672 0.020 1 394 34 34 HIS C C 170.494 0.400 1 395 34 34 HIS CA C 54.607 0.400 1 396 34 34 HIS CB C 31.488 0.400 1 397 34 34 HIS CD2 C 120.200 0.400 1 398 34 34 HIS CE1 C 137.314 0.400 1 399 34 34 HIS N N 120.555 0.400 1 400 35 35 ASP H H 7.805 0.020 1 401 35 35 ASP HA H 4.638 0.020 1 402 35 35 ASP HB2 H 2.316 0.020 2 403 35 35 ASP HB3 H 2.511 0.020 2 404 35 35 ASP C C 175.943 0.400 1 405 35 35 ASP CA C 52.369 0.400 1 406 35 35 ASP CB C 40.362 0.400 1 407 35 35 ASP N N 125.061 0.400 1 408 36 36 PHE H H 8.973 0.020 1 409 36 36 PHE HA H 4.325 0.020 1 410 36 36 PHE HB2 H 2.765 0.020 2 411 36 36 PHE HB3 H 3.278 0.020 2 412 36 36 PHE HD1 H 6.931 0.020 1 413 36 36 PHE HD2 H 6.931 0.020 1 414 36 36 PHE HE1 H 6.764 0.020 1 415 36 36 PHE HE2 H 6.764 0.020 1 416 36 36 PHE HZ H 5.620 0.020 1 417 36 36 PHE C C 176.643 0.400 1 418 36 36 PHE CA C 59.639 0.400 1 419 36 36 PHE CB C 40.691 0.400 1 420 36 36 PHE CD1 C 131.000 0.400 1 421 36 36 PHE CD2 C 131.000 0.400 1 422 36 36 PHE CE1 C 130.776 0.400 1 423 36 36 PHE CE2 C 130.776 0.400 1 424 36 36 PHE CZ C 129.550 0.400 1 425 36 36 PHE N N 122.860 0.400 1 426 37 37 GLY H H 8.727 0.020 1 427 37 37 GLY HA2 H 3.680 0.020 2 428 37 37 GLY HA3 H 3.923 0.020 2 429 37 37 GLY C C 175.185 0.400 1 430 37 37 GLY CA C 48.143 0.400 1 431 37 37 GLY N N 111.856 0.400 1 432 38 38 PHE H H 9.169 0.020 1 433 38 38 PHE HA H 3.914 0.020 1 434 38 38 PHE HD1 H 6.130 0.020 1 435 38 38 PHE HD2 H 6.130 0.020 1 436 38 38 PHE HE1 H 6.840 0.020 1 437 38 38 PHE HE2 H 6.840 0.020 1 438 38 38 PHE CA C 55.804 0.400 1 439 38 38 PHE CB C 38.657 0.400 1 440 38 38 PHE CD1 C 130.550 0.400 1 441 38 38 PHE CD2 C 130.550 0.400 1 442 38 38 PHE CE1 C 130.550 0.400 1 443 38 38 PHE CE2 C 130.550 0.400 1 444 38 38 PHE N N 123.178 0.400 1 445 39 39 PRO HA H 4.529 0.020 1 446 39 39 PRO HB2 H 1.988 0.020 2 447 39 39 PRO HB3 H 1.722 0.020 2 448 39 39 PRO HG2 H 1.284 0.020 2 449 39 39 PRO HG3 H 1.551 0.020 2 450 39 39 PRO HD2 H 2.617 0.020 2 451 39 39 PRO HD3 H 3.039 0.020 2 452 39 39 PRO C C 174.634 0.400 1 453 39 39 PRO CA C 61.543 0.400 1 454 39 39 PRO CB C 28.704 0.400 1 455 39 39 PRO CD C 50.349 0.400 1 456 40 40 GLN H H 7.966 0.020 1 457 40 40 GLN HA H 3.619 0.020 1 458 40 40 GLN HB2 H 2.074 0.020 2 459 40 40 GLN HB3 H 2.021 0.020 2 460 40 40 GLN HG2 H 2.296 0.020 2 461 40 40 GLN HG3 H 2.337 0.020 2 462 40 40 GLN HE21 H 7.577 0.020 2 463 40 40 GLN HE22 H 6.802 0.020 2 464 40 40 GLN C C 176.958 0.400 1 465 40 40 GLN CA C 58.073 0.400 1 466 40 40 GLN CB C 28.817 0.400 1 467 40 40 GLN CG C 33.071 0.400 1 468 40 40 GLN N N 123.608 0.400 1 469 40 40 GLN NE2 N 111.066 0.400 1 470 41 41 GLU H H 9.044 0.020 1 471 41 41 GLU HA H 4.137 0.020 1 472 41 41 GLU HB2 H 1.956 0.020 2 473 41 41 GLU HB3 H 1.966 0.020 2 474 41 41 GLU C C 177.346 0.400 1 475 41 41 GLU CA C 57.929 0.400 1 476 41 41 GLU CB C 27.833 0.400 1 477 41 41 GLU N N 119.446 0.400 1 478 42 42 GLU H H 7.646 0.020 1 479 42 42 GLU HA H 4.063 0.020 1 480 42 42 GLU HB2 H 1.638 0.020 2 481 42 42 GLU HB3 H 1.472 0.020 2 482 42 42 GLU HG2 H 2.053 0.020 2 483 42 42 GLU HG3 H 2.304 0.020 2 484 42 42 GLU C C 174.886 0.400 1 485 42 42 GLU CA C 56.384 0.400 1 486 42 42 GLU CB C 27.558 0.400 1 487 42 42 GLU CG C 33.064 0.400 1 488 42 42 GLU N N 117.196 0.400 1 489 43 43 PHE H H 7.601 0.020 1 490 43 43 PHE HA H 4.486 0.020 1 491 43 43 PHE HB2 H 2.721 0.020 2 492 43 43 PHE HB3 H 3.330 0.020 2 493 43 43 PHE HD1 H 7.064 0.020 1 494 43 43 PHE HD2 H 7.064 0.020 1 495 43 43 PHE HE1 H 6.923 0.020 1 496 43 43 PHE HE2 H 6.923 0.020 1 497 43 43 PHE HZ H 7.034 0.020 1 498 43 43 PHE C C 175.615 0.400 1 499 43 43 PHE CA C 57.548 0.400 1 500 43 43 PHE CB C 39.893 0.400 1 501 43 43 PHE CD1 C 132.343 0.400 1 502 43 43 PHE CD2 C 132.343 0.400 1 503 43 43 PHE CZ C 129.198 0.400 1 504 43 43 PHE N N 115.527 0.400 1 505 44 44 GLY H H 7.733 0.020 1 506 44 44 GLY HA2 H 4.039 0.020 2 507 44 44 GLY HA3 H 4.084 0.020 2 508 44 44 GLY C C 174.032 0.400 1 509 44 44 GLY CA C 45.612 0.400 1 510 44 44 GLY N N 107.243 0.400 1 511 45 45 ASN H H 8.343 0.020 1 512 45 45 ASN HA H 4.551 0.020 1 513 45 45 ASN HB2 H 2.808 0.020 2 514 45 45 ASN HB3 H 2.808 0.020 2 515 45 45 ASN HD21 H 6.896 0.020 2 516 45 45 ASN HD22 H 7.546 0.020 2 517 45 45 ASN C C 175.894 0.400 1 518 45 45 ASN CA C 53.849 0.400 1 519 45 45 ASN CB C 38.419 0.400 1 520 45 45 ASN N N 117.599 0.400 1 521 45 45 ASN ND2 N 112.474 0.400 1 522 46 46 GLN H H 8.652 0.020 1 523 46 46 GLN HA H 4.082 0.020 1 524 46 46 GLN HB2 H 1.764 0.020 2 525 46 46 GLN HB3 H 1.764 0.020 2 526 46 46 GLN HG2 H 1.960 0.020 2 527 46 46 GLN HG3 H 1.960 0.020 2 528 46 46 GLN HE21 H 6.777 0.020 2 529 46 46 GLN HE22 H 7.228 0.020 2 530 46 46 GLN C C 175.851 0.400 1 531 46 46 GLN CA C 56.646 0.400 1 532 46 46 GLN CB C 28.444 0.400 1 533 46 46 GLN CG C 33.075 0.400 1 534 46 46 GLN N N 118.916 0.400 1 535 46 46 GLN NE2 N 112.145 0.400 1 536 47 47 PHE H H 7.904 0.020 1 537 47 47 PHE HA H 4.562 0.020 1 538 47 47 PHE HB2 H 2.824 0.020 2 539 47 47 PHE HB3 H 3.111 0.020 2 540 47 47 PHE HD1 H 7.150 0.020 1 541 47 47 PHE HD2 H 7.150 0.020 1 542 47 47 PHE HE1 H 7.220 0.020 1 543 47 47 PHE HE2 H 7.220 0.020 1 544 47 47 PHE C C 176.258 0.400 1 545 47 47 PHE CA C 57.920 0.400 1 546 47 47 PHE CB C 39.858 0.400 1 547 47 47 PHE CD1 C 130.200 0.400 1 548 47 47 PHE CD2 C 130.200 0.400 1 549 47 47 PHE CE1 C 130.200 0.400 1 550 47 47 PHE CE2 C 130.200 0.400 1 551 47 47 PHE N N 119.511 0.400 1 552 48 48 GLN H H 8.255 0.020 1 553 48 48 GLN HA H 4.375 0.020 1 554 48 48 GLN HB2 H 1.912 0.020 2 555 48 48 GLN HB3 H 2.225 0.020 2 556 48 48 GLN HG2 H 2.344 0.020 2 557 48 48 GLN HG3 H 2.344 0.020 2 558 48 48 GLN HE21 H 7.507 0.020 2 559 48 48 GLN HE22 H 6.854 0.020 2 560 48 48 GLN C C 181.265 0.400 1 561 48 48 GLN CA C 55.576 0.400 1 562 48 48 GLN CB C 29.468 0.400 1 563 48 48 GLN CG C 33.974 0.400 1 564 48 48 GLN N N 120.127 0.400 1 565 48 48 GLN NE2 N 111.902 0.400 1 566 49 49 LYS H H 8.426 0.020 1 567 49 49 LYS HA H 4.103 0.020 1 568 49 49 LYS HB2 H 1.766 0.020 2 569 49 49 LYS HB3 H 1.766 0.020 2 570 49 49 LYS HG2 H 1.394 0.020 2 571 49 49 LYS HG3 H 1.394 0.020 2 572 49 49 LYS HD2 H 1.616 0.020 2 573 49 49 LYS HD3 H 1.616 0.020 2 574 49 49 LYS HE2 H 2.927 0.020 2 575 49 49 LYS HE3 H 2.927 0.020 2 576 49 49 LYS C C 177.968 0.400 1 577 49 49 LYS CA C 58.149 0.400 1 578 49 49 LYS CB C 32.390 0.400 1 579 49 49 LYS CG C 24.963 0.400 1 580 49 49 LYS CD C 30.455 0.400 1 581 49 49 LYS CE C 41.938 0.400 1 582 49 49 LYS N N 121.777 0.400 1 583 50 50 ALA H H 8.578 0.020 1 584 50 50 ALA HA H 4.070 0.020 1 585 50 50 ALA HB H 1.336 0.020 1 586 50 50 ALA C C 178.697 0.400 1 587 50 50 ALA CA C 54.768 0.400 1 588 50 50 ALA CB C 18.874 0.400 1 589 50 50 ALA N N 120.573 0.400 1 590 51 51 GLU H H 7.907 0.020 1 591 51 51 GLU HA H 4.266 0.020 1 592 51 51 GLU HB2 H 2.078 0.020 2 593 51 51 GLU HB3 H 2.078 0.020 2 594 51 51 GLU HG2 H 2.355 0.020 2 595 51 51 GLU HG3 H 2.355 0.020 2 596 51 51 GLU C C 176.995 0.400 1 597 51 51 GLU CA C 56.993 0.400 1 598 51 51 GLU CB C 28.905 0.400 1 599 51 51 GLU CG C 34.746 0.400 1 600 51 51 GLU N N 115.015 0.400 1 601 52 52 THR H H 7.863 0.020 1 602 52 52 THR HA H 4.114 0.020 1 603 52 52 THR HB H 4.265 0.020 1 604 52 52 THR HG2 H 1.231 0.020 1 605 52 52 THR C C 175.271 0.400 1 606 52 52 THR CA C 63.611 0.400 1 607 52 52 THR CB C 69.673 0.400 1 608 52 52 THR CG2 C 22.605 0.400 1 609 52 52 THR N N 111.210 0.400 1 610 53 53 ILE H H 8.341 0.020 1 611 53 53 ILE HA H 3.864 0.020 1 612 53 53 ILE HB H 2.083 0.020 1 613 53 53 ILE HG12 H 1.215 0.020 2 614 53 53 ILE HG13 H 1.725 0.020 2 615 53 53 ILE HG2 H 0.846 0.020 1 616 53 53 ILE HD1 H 0.831 0.020 1 617 53 53 ILE CA C 66.907 0.400 1 618 53 53 ILE CB C 34.953 0.400 1 619 53 53 ILE CG1 C 29.740 0.400 1 620 53 53 ILE CG2 C 17.848 0.400 1 621 53 53 ILE CD1 C 12.694 0.400 1 622 53 53 ILE N N 119.113 0.400 1 623 54 54 PRO HA H 4.286 0.020 1 624 54 54 PRO HB2 H 1.772 0.020 2 625 54 54 PRO HB3 H 2.345 0.020 2 626 54 54 PRO HG2 H 2.127 0.020 2 627 54 54 PRO HG3 H 1.918 0.020 2 628 54 54 PRO HD2 H 3.615 0.020 2 629 54 54 PRO HD3 H 3.599 0.020 2 630 54 54 PRO C C 179.655 0.400 1 631 54 54 PRO CA C 66.051 0.400 1 632 54 54 PRO CB C 31.885 0.400 1 633 54 54 PRO CG C 28.714 0.400 1 634 54 54 PRO CD C 49.605 0.400 1 635 55 55 VAL H H 7.119 0.020 1 636 55 55 VAL HA H 3.681 0.020 1 637 55 55 VAL HB H 2.017 0.020 1 638 55 55 VAL HG1 H 0.794 0.020 2 639 55 55 VAL HG2 H 0.641 0.020 2 640 55 55 VAL C C 177.649 0.400 1 641 55 55 VAL CA C 65.837 0.400 1 642 55 55 VAL CB C 31.471 0.400 1 643 55 55 VAL CG1 C 22.423 0.400 1 644 55 55 VAL CG2 C 22.643 0.400 1 645 55 55 VAL N N 116.355 0.400 1 646 56 56 LEU H H 8.535 0.020 1 647 56 56 LEU HA H 4.310 0.020 1 648 56 56 LEU HB2 H 1.561 0.020 2 649 56 56 LEU HB3 H 1.798 0.020 2 650 56 56 LEU HG H 1.727 0.020 1 651 56 56 LEU HD1 H 0.890 0.020 2 652 56 56 LEU HD2 H 0.908 0.020 2 653 56 56 LEU C C 178.637 0.400 1 654 56 56 LEU CA C 58.086 0.400 1 655 56 56 LEU CB C 42.318 0.400 1 656 56 56 LEU CG C 24.412 0.400 1 657 56 56 LEU CD1 C 24.100 0.400 1 658 56 56 LEU CD2 C 24.438 0.400 1 659 56 56 LEU N N 123.038 0.400 1 660 57 57 HIS H H 9.047 0.020 1 661 57 57 HIS HA H 3.786 0.020 1 662 57 57 HIS HB2 H 3.409 0.020 2 663 57 57 HIS HB3 H 3.066 0.020 2 664 57 57 HIS HD2 H 7.160 0.020 1 665 57 57 HIS HE1 H 8.622 0.020 1 666 57 57 HIS C C 175.640 0.400 1 667 57 57 HIS CA C 60.531 0.400 1 668 57 57 HIS CB C 28.209 0.400 1 669 57 57 HIS CD2 C 119.649 0.400 1 670 57 57 HIS N N 117.041 0.400 1 671 58 58 GLU H H 7.860 0.020 1 672 58 58 GLU HA H 4.007 0.020 1 673 58 58 GLU HB2 H 2.119 0.020 2 674 58 58 GLU HB3 H 2.119 0.020 2 675 58 58 GLU HG2 H 2.364 0.020 2 676 58 58 GLU HG3 H 2.364 0.020 2 677 58 58 GLU C C 179.029 0.400 1 678 58 58 GLU CA C 58.967 0.400 1 679 58 58 GLU CB C 28.290 0.400 1 680 58 58 GLU N N 119.521 0.400 1 681 59 59 MET H H 8.442 0.020 1 682 59 59 MET HA H 4.074 0.020 1 683 59 59 MET HB2 H 2.501 0.020 2 684 59 59 MET HB3 H 2.635 0.020 2 685 59 59 MET HE H 1.995 0.020 1 686 59 59 MET C C 177.031 0.400 1 687 59 59 MET CA C 59.408 0.400 1 688 59 59 MET CB C 32.525 0.400 1 689 59 59 MET CE C 17.991 0.400 1 690 59 59 MET N N 119.512 0.400 1 691 60 60 ILE H H 8.338 0.020 1 692 60 60 ILE HA H 3.417 0.020 1 693 60 60 ILE HB H 1.667 0.020 1 694 60 60 ILE HG12 H 1.723 0.020 2 695 60 60 ILE HG13 H 1.175 0.020 2 696 60 60 ILE HG2 H 0.727 0.020 1 697 60 60 ILE HD1 H 0.831 0.020 1 698 60 60 ILE C C 177.524 0.400 1 699 60 60 ILE CA C 65.326 0.400 1 700 60 60 ILE CB C 36.860 0.400 1 701 60 60 ILE CG1 C 29.599 0.400 1 702 60 60 ILE CG2 C 19.371 0.400 1 703 60 60 ILE CD1 C 12.500 0.400 1 704 60 60 ILE N N 117.183 0.400 1 705 61 61 GLN H H 8.234 0.020 1 706 61 61 GLN HA H 3.702 0.020 1 707 61 61 GLN HB2 H 1.963 0.020 2 708 61 61 GLN HB3 H 1.791 0.020 2 709 61 61 GLN HG2 H 2.262 0.020 2 710 61 61 GLN HG3 H 2.262 0.020 2 711 61 61 GLN HE21 H 6.745 0.020 2 712 61 61 GLN HE22 H 7.194 0.020 2 713 61 61 GLN C C 178.270 0.400 1 714 61 61 GLN CA C 58.786 0.400 1 715 61 61 GLN CB C 28.666 0.400 1 716 61 61 GLN CG C 33.929 0.400 1 717 61 61 GLN N N 120.191 0.400 1 718 61 61 GLN NE2 N 113.723 0.400 1 719 62 62 GLN H H 8.421 0.020 1 720 62 62 GLN HA H 3.627 0.020 1 721 62 62 GLN HB2 H 0.514 0.020 2 722 62 62 GLN HB3 H 0.944 0.020 2 723 62 62 GLN HG2 H 2.633 0.020 2 724 62 62 GLN HG3 H 1.881 0.020 2 725 62 62 GLN HE21 H 8.221 0.020 2 726 62 62 GLN HE22 H 7.074 0.020 2 727 62 62 GLN C C 179.685 0.400 1 728 62 62 GLN CA C 58.008 0.400 1 729 62 62 GLN CB C 24.342 0.400 1 730 62 62 GLN CG C 32.918 0.400 1 731 62 62 GLN N N 116.795 0.400 1 732 62 62 GLN NE2 N 114.467 0.400 1 733 63 63 ILE H H 8.164 0.020 1 734 63 63 ILE HA H 3.649 0.020 1 735 63 63 ILE HB H 1.979 0.020 1 736 63 63 ILE HG12 H 1.169 0.020 2 737 63 63 ILE HG13 H 1.597 0.020 2 738 63 63 ILE HG2 H 0.915 0.020 1 739 63 63 ILE HD1 H 0.739 0.020 1 740 63 63 ILE C C 177.279 0.400 1 741 63 63 ILE CA C 66.965 0.400 1 742 63 63 ILE CB C 37.315 0.400 1 743 63 63 ILE CG1 C 29.131 0.400 1 744 63 63 ILE CG2 C 19.067 0.400 1 745 63 63 ILE CD1 C 14.599 0.400 1 746 63 63 ILE N N 122.797 0.400 1 747 64 64 PHE H H 8.405 0.020 1 748 64 64 PHE HA H 3.716 0.020 1 749 64 64 PHE HB2 H 2.732 0.020 2 750 64 64 PHE HB3 H 3.285 0.020 2 751 64 64 PHE HD1 H 6.867 0.020 1 752 64 64 PHE HD2 H 6.867 0.020 1 753 64 64 PHE C C 178.402 0.400 1 754 64 64 PHE CA C 62.152 0.400 1 755 64 64 PHE CB C 38.510 0.400 1 756 64 64 PHE N N 120.820 0.400 1 757 65 65 ASN H H 8.812 0.020 1 758 65 65 ASN HA H 4.063 0.020 1 759 65 65 ASN HB2 H 2.849 0.020 2 760 65 65 ASN HB3 H 2.849 0.020 2 761 65 65 ASN HD21 H 7.093 0.020 2 762 65 65 ASN HD22 H 7.109 0.020 2 763 65 65 ASN C C 177.944 0.400 1 764 65 65 ASN CA C 55.868 0.400 1 765 65 65 ASN CB C 37.256 0.400 1 766 65 65 ASN N N 119.981 0.400 1 767 65 65 ASN ND2 N 108.789 0.400 1 768 66 66 LEU H H 8.177 0.020 1 769 66 66 LEU HA H 4.223 0.020 1 770 66 66 LEU HB2 H 2.190 0.020 2 771 66 66 LEU HB3 H 1.702 0.020 2 772 66 66 LEU HG H 1.217 0.020 1 773 66 66 LEU HD1 H 0.855 0.020 2 774 66 66 LEU HD2 H 0.861 0.020 2 775 66 66 LEU C C 177.777 0.400 1 776 66 66 LEU CA C 58.268 0.400 1 777 66 66 LEU CB C 42.607 0.400 1 778 66 66 LEU CG C 27.137 0.400 1 779 66 66 LEU CD1 C 22.445 0.400 1 780 66 66 LEU CD2 C 27.386 0.400 1 781 66 66 LEU N N 121.533 0.400 1 782 67 67 PHE H H 8.160 0.020 1 783 67 67 PHE HA H 4.880 0.020 1 784 67 67 PHE HB2 H 3.379 0.020 2 785 67 67 PHE HB3 H 3.944 0.020 2 786 67 67 PHE HD1 H 7.446 0.020 1 787 67 67 PHE HD2 H 7.446 0.020 1 788 67 67 PHE HE1 H 6.786 0.020 1 789 67 67 PHE HE2 H 6.786 0.020 1 790 67 67 PHE HZ H 6.753 0.020 1 791 67 67 PHE C C 177.965 0.400 1 792 67 67 PHE CA C 59.534 0.400 1 793 67 67 PHE CB C 38.616 0.400 1 794 67 67 PHE CD1 C 130.900 0.400 1 795 67 67 PHE CD2 C 130.900 0.400 1 796 67 67 PHE CE1 C 130.791 0.400 1 797 67 67 PHE CE2 C 130.791 0.400 1 798 67 67 PHE CZ C 127.650 0.400 1 799 67 67 PHE N N 110.842 0.400 1 800 68 68 SER H H 8.016 0.020 1 801 68 68 SER HA H 4.580 0.020 1 802 68 68 SER HB2 H 3.070 0.020 2 803 68 68 SER HB3 H 3.594 0.020 2 804 68 68 SER C C 173.472 0.400 1 805 68 68 SER CA C 59.191 0.400 1 806 68 68 SER CB C 63.123 0.400 1 807 68 68 SER N N 119.131 0.400 1 808 69 69 THR H H 6.977 0.020 1 809 69 69 THR HA H 4.345 0.020 1 810 69 69 THR HB H 4.652 0.020 1 811 69 69 THR HG2 H 1.510 0.020 1 812 69 69 THR C C 175.661 0.400 1 813 69 69 THR CA C 61.411 0.400 1 814 69 69 THR CB C 72.209 0.400 1 815 69 69 THR CG2 C 21.405 0.400 1 816 69 69 THR N N 111.353 0.400 1 817 70 70 LYS H H 9.065 0.020 1 818 70 70 LYS HA H 4.089 0.020 1 819 70 70 LYS HB2 H 1.784 0.020 2 820 70 70 LYS HB3 H 1.784 0.020 2 821 70 70 LYS HG2 H 1.387 0.020 2 822 70 70 LYS HG3 H 1.343 0.020 2 823 70 70 LYS HD2 H 1.332 0.020 2 824 70 70 LYS HD3 H 1.332 0.020 2 825 70 70 LYS HE2 H 2.959 0.020 2 826 70 70 LYS HE3 H 2.959 0.020 2 827 70 70 LYS C C 179.259 0.400 1 828 70 70 LYS CA C 57.956 0.400 1 829 70 70 LYS CB C 31.750 0.400 1 830 70 70 LYS CG C 24.690 0.400 1 831 70 70 LYS CD C 24.490 0.400 1 832 70 70 LYS CE C 42.026 0.400 1 833 70 70 LYS N N 121.120 0.400 1 834 71 71 ASP H H 7.518 0.020 1 835 71 71 ASP HA H 4.175 0.020 1 836 71 71 ASP HB2 H 2.303 0.020 2 837 71 71 ASP HB3 H 2.338 0.020 2 838 71 71 ASP C C 178.372 0.400 1 839 71 71 ASP CA C 57.067 0.400 1 840 71 71 ASP CB C 40.306 0.400 1 841 71 71 ASP N N 116.374 0.400 1 842 72 72 SER H H 8.066 0.020 1 843 72 72 SER HA H 3.715 0.020 1 844 72 72 SER HB2 H 4.057 0.020 2 845 72 72 SER HB3 H 4.021 0.020 2 846 72 72 SER C C 176.897 0.400 1 847 72 72 SER CA C 60.267 0.400 1 848 72 72 SER CB C 62.616 0.400 1 849 72 72 SER N N 117.341 0.400 1 850 73 73 SER H H 7.982 0.020 1 851 73 73 SER HA H 4.094 0.020 1 852 73 73 SER HB2 H 3.925 0.020 2 853 73 73 SER HB3 H 3.902 0.020 2 854 73 73 SER C C 174.855 0.400 1 855 73 73 SER CA C 61.385 0.400 1 856 73 73 SER CB C 62.798 0.400 1 857 73 73 SER N N 113.398 0.400 1 858 74 74 ALA H H 7.095 0.020 1 859 74 74 ALA HA H 4.157 0.020 1 860 74 74 ALA HB H 1.264 0.020 1 861 74 74 ALA C C 177.626 0.400 1 862 74 74 ALA CA C 52.713 0.400 1 863 74 74 ALA CB C 18.747 0.400 1 864 74 74 ALA N N 119.486 0.400 1 865 75 75 ALA H H 7.159 0.020 1 866 75 75 ALA HA H 3.696 0.020 1 867 75 75 ALA HB H -0.287 0.020 1 868 75 75 ALA C C 177.197 0.400 1 869 75 75 ALA CA C 53.004 0.400 1 870 75 75 ALA CB C 18.260 0.400 1 871 75 75 ALA N N 121.465 0.400 1 872 76 76 TRP H H 7.080 0.020 1 873 76 76 TRP HA H 5.050 0.020 1 874 76 76 TRP HB2 H 2.670 0.020 2 875 76 76 TRP HB3 H 3.001 0.020 2 876 76 76 TRP HD1 H 7.267 0.020 1 877 76 76 TRP HE1 H 6.772 0.020 1 878 76 76 TRP HE3 H 7.570 0.020 1 879 76 76 TRP HZ2 H 7.780 0.020 1 880 76 76 TRP HZ3 H 7.290 0.020 1 881 76 76 TRP HH2 H 7.112 0.020 1 882 76 76 TRP C C 177.617 0.400 1 883 76 76 TRP CA C 53.319 0.400 1 884 76 76 TRP CB C 33.076 0.400 1 885 76 76 TRP CD1 C 129.771 0.400 1 886 76 76 TRP CE3 C 122.400 0.400 1 887 76 76 TRP CZ2 C 114.200 0.400 1 888 76 76 TRP CZ3 C 122.400 0.400 1 889 76 76 TRP CH2 C 124.405 0.400 1 890 76 76 TRP N N 116.791 0.400 1 891 76 76 TRP NE1 N 122.020 0.400 1 892 77 77 ASP H H 8.259 0.020 1 893 77 77 ASP HA H 4.357 0.020 1 894 77 77 ASP HB2 H 2.559 0.020 2 895 77 77 ASP HB3 H 2.694 0.020 2 896 77 77 ASP C C 176.877 0.400 1 897 77 77 ASP CA C 54.818 0.400 1 898 77 77 ASP CB C 42.615 0.400 1 899 77 77 ASP N N 119.928 0.400 1 900 78 78 GLU H H 8.920 0.020 1 901 78 78 GLU HA H 3.885 0.020 1 902 78 78 GLU HB2 H 2.065 0.020 2 903 78 78 GLU HB3 H 2.228 0.020 2 904 78 78 GLU HG2 H 2.578 0.020 2 905 78 78 GLU HG3 H 2.428 0.020 2 906 78 78 GLU C C 177.439 0.400 1 907 78 78 GLU CA C 59.384 0.400 1 908 78 78 GLU CB C 28.642 0.400 1 909 78 78 GLU CG C 34.442 0.400 1 910 78 78 GLU N N 127.277 0.400 1 911 79 79 THR H H 8.124 0.020 1 912 79 79 THR HA H 3.907 0.020 1 913 79 79 THR HB H 4.217 0.020 1 914 79 79 THR HG2 H 1.190 0.020 1 915 79 79 THR C C 177.330 0.400 1 916 79 79 THR CA C 66.263 0.400 1 917 79 79 THR CB C 68.002 0.400 1 918 79 79 THR CG2 C 21.247 0.400 1 919 79 79 THR N N 115.422 0.400 1 920 80 80 LEU H H 7.725 0.020 1 921 80 80 LEU HA H 3.887 0.020 1 922 80 80 LEU HB2 H 1.050 0.020 2 923 80 80 LEU HB3 H 1.747 0.020 2 924 80 80 LEU HG H 1.582 0.020 1 925 80 80 LEU HD1 H 0.731 0.020 2 926 80 80 LEU HD2 H 0.640 0.020 2 927 80 80 LEU C C 179.018 0.400 1 928 80 80 LEU CA C 57.239 0.400 1 929 80 80 LEU CB C 41.652 0.400 1 930 80 80 LEU CG C 26.073 0.400 1 931 80 80 LEU CD1 C 26.238 0.400 1 932 80 80 LEU CD2 C 22.729 0.400 1 933 80 80 LEU N N 121.791 0.400 1 934 81 81 LEU H H 8.344 0.020 1 935 81 81 LEU HA H 3.489 0.020 1 936 81 81 LEU HB2 H 1.041 0.020 2 937 81 81 LEU HB3 H 1.702 0.020 2 938 81 81 LEU HG H 1.465 0.020 1 939 81 81 LEU HD1 H 0.905 0.020 2 940 81 81 LEU HD2 H 0.786 0.020 2 941 81 81 LEU C C 177.062 0.400 1 942 81 81 LEU CA C 57.709 0.400 1 943 81 81 LEU CB C 40.948 0.400 1 944 81 81 LEU CG C 26.475 0.400 1 945 81 81 LEU CD1 C 25.660 0.400 1 946 81 81 LEU CD2 C 23.285 0.400 1 947 81 81 LEU N N 119.280 0.400 1 948 82 82 ASP H H 8.001 0.020 1 949 82 82 ASP HA H 4.274 0.020 1 950 82 82 ASP HB2 H 2.850 0.020 2 951 82 82 ASP HB3 H 2.861 0.020 2 952 82 82 ASP C C 179.018 0.400 1 953 82 82 ASP CA C 56.815 0.400 1 954 82 82 ASP CB C 38.221 0.400 1 955 82 82 ASP N N 115.357 0.400 1 956 83 83 LYS H H 7.342 0.020 1 957 83 83 LYS HA H 3.982 0.020 1 958 83 83 LYS HB2 H 1.852 0.020 2 959 83 83 LYS HB3 H 1.679 0.020 2 960 83 83 LYS HG2 H 1.476 0.020 2 961 83 83 LYS HG3 H 1.476 0.020 2 962 83 83 LYS HE2 H 3.041 0.020 2 963 83 83 LYS HE3 H 3.041 0.020 2 964 83 83 LYS C C 178.624 0.400 1 965 83 83 LYS CA C 59.745 0.400 1 966 83 83 LYS CB C 33.106 0.400 1 967 83 83 LYS CG C 29.520 0.400 1 968 83 83 LYS CE C 38.245 0.400 1 969 83 83 LYS N N 119.603 0.400 1 970 84 84 PHE H H 8.471 0.020 1 971 84 84 PHE HA H 4.035 0.020 1 972 84 84 PHE HB2 H 2.737 0.020 2 973 84 84 PHE HB3 H 3.075 0.020 2 974 84 84 PHE HD1 H 6.663 0.020 1 975 84 84 PHE HD2 H 6.663 0.020 1 976 84 84 PHE HE1 H 6.404 0.020 1 977 84 84 PHE HE2 H 6.404 0.020 1 978 84 84 PHE HZ H 6.158 0.020 1 979 84 84 PHE C C 177.210 0.400 1 980 84 84 PHE CA C 60.343 0.400 1 981 84 84 PHE CB C 39.316 0.400 1 982 84 84 PHE CD1 C 130.664 0.400 1 983 84 84 PHE CD2 C 130.664 0.400 1 984 84 84 PHE CE1 C 130.564 0.400 1 985 84 84 PHE CE2 C 130.564 0.400 1 986 84 84 PHE CZ C 128.400 0.400 1 987 84 84 PHE N N 123.933 0.400 1 988 85 85 TYR H H 9.011 0.020 1 989 85 85 TYR HA H 4.068 0.020 1 990 85 85 TYR HB2 H 3.244 0.020 2 991 85 85 TYR HB3 H 3.221 0.020 2 992 85 85 TYR HD1 H 6.851 0.020 1 993 85 85 TYR HD2 H 6.851 0.020 1 994 85 85 TYR HE1 H 6.439 0.020 1 995 85 85 TYR HE2 H 6.439 0.020 1 996 85 85 TYR C C 178.104 0.400 1 997 85 85 TYR CA C 58.577 0.400 1 998 85 85 TYR CB C 36.977 0.400 1 999 85 85 TYR CD1 C 132.536 0.400 1 1000 85 85 TYR CD2 C 132.536 0.400 1 1001 85 85 TYR N N 118.387 0.400 1 1002 86 86 THR H H 7.609 0.020 1 1003 86 86 THR HA H 3.945 0.020 1 1004 86 86 THR HB H 4.242 0.020 1 1005 86 86 THR HG2 H 1.232 0.020 1 1006 86 86 THR C C 176.708 0.400 1 1007 86 86 THR CA C 66.759 0.400 1 1008 86 86 THR CB C 68.853 0.400 1 1009 86 86 THR CG2 C 21.886 0.400 1 1010 86 86 THR N N 114.035 0.400 1 1011 87 87 GLU H H 7.712 0.020 1 1012 87 87 GLU HA H 4.047 0.020 1 1013 87 87 GLU HB2 H 1.835 0.020 2 1014 87 87 GLU HB3 H 2.091 0.020 2 1015 87 87 GLU HG2 H 2.377 0.020 2 1016 87 87 GLU HG3 H 2.377 0.020 2 1017 87 87 GLU C C 179.606 0.400 1 1018 87 87 GLU CA C 58.398 0.400 1 1019 87 87 GLU CB C 28.286 0.400 1 1020 87 87 GLU CG C 33.969 0.400 1 1021 87 87 GLU N N 120.790 0.400 1 1022 88 88 LEU H H 8.393 0.020 1 1023 88 88 LEU HA H 3.728 0.020 1 1024 88 88 LEU HB2 H 1.733 0.020 2 1025 88 88 LEU HB3 H 1.026 0.020 2 1026 88 88 LEU HG H 1.127 0.020 1 1027 88 88 LEU HD1 H 0.276 0.020 2 1028 88 88 LEU HD2 H 0.064 0.020 2 1029 88 88 LEU C C 178.695 0.400 1 1030 88 88 LEU CA C 58.251 0.400 1 1031 88 88 LEU CB C 41.587 0.400 1 1032 88 88 LEU CG C 25.857 0.400 1 1033 88 88 LEU CD1 C 21.417 0.400 1 1034 88 88 LEU CD2 C 25.990 0.400 1 1035 88 88 LEU N N 120.729 0.400 1 1036 89 89 TYR H H 8.637 0.020 1 1037 89 89 TYR HA H 3.931 0.020 1 1038 89 89 TYR HB2 H 2.979 0.020 2 1039 89 89 TYR HB3 H 2.979 0.020 2 1040 89 89 TYR HD1 H 6.849 0.020 1 1041 89 89 TYR HD2 H 6.849 0.020 1 1042 89 89 TYR HE1 H 6.428 0.020 1 1043 89 89 TYR HE2 H 6.428 0.020 1 1044 89 89 TYR C C 178.438 0.400 1 1045 89 89 TYR CA C 61.407 0.400 1 1046 89 89 TYR CB C 37.867 0.400 1 1047 89 89 TYR CE1 C 117.958 0.400 1 1048 89 89 TYR CE2 C 117.958 0.400 1 1049 89 89 TYR N N 118.654 0.400 1 1050 90 90 GLN H H 7.796 0.020 1 1051 90 90 GLN HA H 3.986 0.020 1 1052 90 90 GLN HB2 H 2.163 0.020 2 1053 90 90 GLN HB3 H 2.163 0.020 2 1054 90 90 GLN HG2 H 2.443 0.020 2 1055 90 90 GLN HG3 H 2.363 0.020 2 1056 90 90 GLN HE21 H 6.829 0.020 2 1057 90 90 GLN HE22 H 7.474 0.020 2 1058 90 90 GLN C C 178.411 0.400 1 1059 90 90 GLN CA C 58.782 0.400 1 1060 90 90 GLN CB C 28.147 0.400 1 1061 90 90 GLN CG C 33.973 0.400 1 1062 90 90 GLN N N 118.263 0.400 1 1063 90 90 GLN NE2 N 113.152 0.400 1 1064 91 91 GLN H H 7.727 0.020 1 1065 91 91 GLN HA H 4.082 0.020 1 1066 91 91 GLN HB2 H 2.046 0.020 2 1067 91 91 GLN HB3 H 2.046 0.020 2 1068 91 91 GLN HG2 H 2.273 0.020 2 1069 91 91 GLN HG3 H 2.273 0.020 2 1070 91 91 GLN HE21 H 7.562 0.020 2 1071 91 91 GLN HE22 H 6.821 0.020 2 1072 91 91 GLN C C 178.705 0.400 1 1073 91 91 GLN CA C 58.820 0.400 1 1074 91 91 GLN CB C 29.173 0.400 1 1075 91 91 GLN CG C 35.298 0.400 1 1076 91 91 GLN N N 117.959 0.400 1 1077 91 91 GLN NE2 N 112.203 0.400 1 1078 92 92 LEU H H 8.465 0.020 1 1079 92 92 LEU HA H 3.734 0.020 1 1080 92 92 LEU HB2 H 1.357 0.020 2 1081 92 92 LEU HB3 H 1.744 0.020 2 1082 92 92 LEU HG H 1.463 0.020 1 1083 92 92 LEU HD1 H 0.299 0.020 2 1084 92 92 LEU HD2 H 0.328 0.020 2 1085 92 92 LEU C C 178.984 0.400 1 1086 92 92 LEU CA C 58.492 0.400 1 1087 92 92 LEU CB C 41.379 0.400 1 1088 92 92 LEU CG C 26.449 0.400 1 1089 92 92 LEU CD1 C 23.668 0.400 1 1090 92 92 LEU CD2 C 24.239 0.400 1 1091 92 92 LEU N N 119.965 0.400 1 1092 93 93 ASN H H 8.091 0.020 1 1093 93 93 ASN HA H 4.401 0.020 1 1094 93 93 ASN HB2 H 2.759 0.020 2 1095 93 93 ASN HB3 H 2.759 0.020 2 1096 93 93 ASN HD21 H 6.406 0.020 2 1097 93 93 ASN HD22 H 7.336 0.020 2 1098 93 93 ASN C C 178.309 0.400 1 1099 93 93 ASN CA C 56.403 0.400 1 1100 93 93 ASN CB C 38.638 0.400 1 1101 93 93 ASN N N 117.793 0.400 1 1102 93 93 ASN ND2 N 112.054 0.400 1 1103 94 94 ASP H H 8.362 0.020 1 1104 94 94 ASP HA H 4.405 0.020 1 1105 94 94 ASP HB2 H 2.913 0.020 2 1106 94 94 ASP HB3 H 2.700 0.020 2 1107 94 94 ASP C C 178.328 0.400 1 1108 94 94 ASP CA C 56.547 0.400 1 1109 94 94 ASP CB C 38.649 0.400 1 1110 94 94 ASP N N 121.133 0.400 1 1111 95 95 LEU H H 8.143 0.020 1 1112 95 95 LEU HA H 4.039 0.020 1 1113 95 95 LEU HB2 H 1.976 0.020 2 1114 95 95 LEU HB3 H 1.429 0.020 2 1115 95 95 LEU HG H 1.709 0.020 1 1116 95 95 LEU HD1 H 0.882 0.020 2 1117 95 95 LEU HD2 H 0.912 0.020 2 1118 95 95 LEU C C 178.826 0.400 1 1119 95 95 LEU CA C 57.027 0.400 1 1120 95 95 LEU CB C 42.210 0.400 1 1121 95 95 LEU CG C 26.928 0.400 1 1122 95 95 LEU CD1 C 26.215 0.400 1 1123 95 95 LEU CD2 C 23.999 0.400 1 1124 95 95 LEU N N 119.160 0.400 1 1125 96 96 GLU H H 8.111 0.020 1 1126 96 96 GLU HA H 3.961 0.020 1 1127 96 96 GLU HB2 H 2.061 0.020 2 1128 96 96 GLU HB3 H 2.061 0.020 2 1129 96 96 GLU HG2 H 2.437 0.020 2 1130 96 96 GLU HG3 H 2.437 0.020 2 1131 96 96 GLU C C 177.640 0.400 1 1132 96 96 GLU CA C 57.714 0.400 1 1133 96 96 GLU CB C 28.138 0.400 1 1134 96 96 GLU CG C 33.719 0.400 1 1135 96 96 GLU N N 118.813 0.400 1 1136 97 97 ALA H H 7.798 0.020 1 1137 97 97 ALA HA H 4.122 0.020 1 1138 97 97 ALA HB H 1.440 0.020 1 1139 97 97 ALA C C 179.126 0.400 1 1140 97 97 ALA CA C 54.033 0.400 1 1141 97 97 ALA CB C 17.980 0.400 1 1142 97 97 ALA N N 120.549 0.400 1 1143 98 98 CYS H H 7.597 0.020 1 1144 98 98 CYS HA H 4.450 0.020 1 1145 98 98 CYS HB2 H 3.193 0.020 2 1146 98 98 CYS HB3 H 3.241 0.020 2 1147 98 98 CYS C C 175.363 0.400 1 1148 98 98 CYS CA C 57.166 0.400 1 1149 98 98 CYS CB C 41.879 0.400 1 1150 98 98 CYS N N 115.510 0.400 1 1151 99 99 VAL H H 7.828 0.020 1 1152 99 99 VAL HA H 3.794 0.020 1 1153 99 99 VAL HB H 2.081 0.020 1 1154 99 99 VAL HG1 H 0.835 0.020 2 1155 99 99 VAL HG2 H 0.814 0.020 2 1156 99 99 VAL C C 177.357 0.400 1 1157 99 99 VAL CA C 64.583 0.400 1 1158 99 99 VAL CB C 32.031 0.400 1 1159 99 99 VAL CG1 C 21.092 0.400 1 1160 99 99 VAL CG2 C 21.691 0.400 1 1161 99 99 VAL N N 121.713 0.400 1 1162 100 100 ILE H H 8.067 0.020 1 1163 100 100 ILE HA H 3.924 0.020 1 1164 100 100 ILE HB H 1.820 0.020 1 1165 100 100 ILE HG12 H 1.155 0.020 2 1166 100 100 ILE HG13 H 1.450 0.020 2 1167 100 100 ILE HG2 H 0.849 0.020 1 1168 100 100 ILE HD1 H 0.756 0.020 1 1169 100 100 ILE C C 176.827 0.400 1 1170 100 100 ILE CA C 62.238 0.400 1 1171 100 100 ILE CB C 38.278 0.400 1 1172 100 100 ILE CG1 C 27.767 0.400 1 1173 100 100 ILE CG2 C 17.526 0.400 1 1174 100 100 ILE CD1 C 12.741 0.400 1 1175 100 100 ILE N N 122.333 0.400 1 1176 101 101 GLN H H 8.062 0.020 1 1177 101 101 GLN HA H 4.226 0.020 1 1178 101 101 GLN HB2 H 2.039 0.020 2 1179 101 101 GLN HB3 H 2.120 0.020 2 1180 101 101 GLN HG2 H 2.425 0.020 2 1181 101 101 GLN HG3 H 2.425 0.020 2 1182 101 101 GLN HE21 H 6.815 0.020 2 1183 101 101 GLN HE22 H 7.439 0.020 2 1184 101 101 GLN C C 176.438 0.400 1 1185 101 101 GLN CA C 56.320 0.400 1 1186 101 101 GLN CB C 29.011 0.400 1 1187 101 101 GLN CG C 33.164 0.400 1 1188 101 101 GLN N N 121.864 0.400 1 1189 101 101 GLN NE2 N 111.740 0.400 1 1190 102 102 GLY H H 8.087 0.020 1 1191 102 102 GLY HA2 H 3.826 0.020 2 1192 102 102 GLY HA3 H 4.028 0.020 2 1193 102 102 GLY C C 173.855 0.400 1 1194 102 102 GLY CA C 45.159 0.400 1 1195 102 102 GLY N N 109.288 0.400 1 1196 103 103 VAL H H 8.079 0.020 1 1197 103 103 VAL HA H 4.074 0.020 1 1198 103 103 VAL HB H 2.023 0.020 1 1199 103 103 VAL HG1 H 0.894 0.020 2 1200 103 103 VAL HG2 H 0.904 0.020 2 1201 103 103 VAL C C 176.299 0.400 1 1202 103 103 VAL CA C 62.499 0.400 1 1203 103 103 VAL CB C 32.854 0.400 1 1204 103 103 VAL CG1 C 21.063 0.400 1 1205 103 103 VAL CG2 C 20.945 0.400 1 1206 103 103 VAL N N 118.932 0.400 1 1207 104 104 GLY H H 8.446 0.020 1 1208 104 104 GLY HA2 H 4.020 0.020 2 1209 104 104 GLY HA3 H 3.797 0.020 2 1210 104 104 GLY C C 173.694 0.400 1 1211 104 104 GLY CA C 45.402 0.400 1 1212 104 104 GLY N N 112.028 0.400 1 1213 105 105 VAL H H 7.867 0.020 1 1214 105 105 VAL HA H 4.188 0.020 1 1215 105 105 VAL HB H 2.078 0.020 1 1216 105 105 VAL HG1 H 0.897 0.020 2 1217 105 105 VAL HG2 H 0.872 0.020 2 1218 105 105 VAL C C 175.963 0.400 1 1219 105 105 VAL CA C 62.136 0.400 1 1220 105 105 VAL CB C 32.814 0.400 1 1221 105 105 VAL CG1 C 21.002 0.400 1 1222 105 105 VAL CG2 C 20.245 0.400 1 1223 105 105 VAL N N 120.439 0.400 1 1224 106 106 THR H H 8.565 0.020 1 1225 106 106 THR HA H 4.548 0.020 1 1226 106 106 THR HB H 4.230 0.020 1 1227 106 106 THR HG2 H 1.160 0.020 1 1228 106 106 THR C C 173.731 0.400 1 1229 106 106 THR CA C 59.419 0.400 1 1230 106 106 THR CB C 79.536 0.400 1 1231 106 106 THR CG2 C 21.247 0.400 1 1232 106 106 THR N N 116.366 0.400 1 1233 107 107 GLU H H 8.410 0.020 1 1234 107 107 GLU HA H 4.462 0.020 1 1235 107 107 GLU HB2 H 1.950 0.020 2 1236 107 107 GLU HB3 H 1.941 0.020 2 1237 107 107 GLU HG2 H 2.376 0.020 2 1238 107 107 GLU HG3 H 2.376 0.020 2 1239 107 107 GLU C C 175.639 0.400 1 1240 107 107 GLU CA C 55.711 0.400 1 1241 107 107 GLU CB C 30.499 0.400 1 1242 107 107 GLU CG C 32.938 0.400 1 1243 107 107 GLU N N 119.743 0.400 1 1244 108 108 THR H H 8.155 0.020 1 1245 108 108 THR HA H 4.448 0.020 1 1246 108 108 THR HB H 4.508 0.020 1 1247 108 108 THR HG2 H 1.353 0.020 1 1248 108 108 THR CA C 60.348 0.400 1 1249 108 108 THR CB C 68.544 0.400 1 1250 108 108 THR CG2 C 22.147 0.400 1 1251 108 108 THR N N 114.402 0.400 1 1252 109 109 PRO HA H 4.238 0.020 1 1253 109 109 PRO HB2 H 2.297 0.020 2 1254 109 109 PRO HB3 H 1.848 0.020 2 1255 109 109 PRO HG2 H 1.956 0.020 2 1256 109 109 PRO HG3 H 2.084 0.020 2 1257 109 109 PRO HD2 H 3.852 0.020 2 1258 109 109 PRO HD3 H 3.852 0.020 2 1259 109 109 PRO C C 178.666 0.400 1 1260 109 109 PRO CA C 65.376 0.400 1 1261 109 109 PRO CB C 31.848 0.400 1 1262 109 109 PRO CG C 28.020 0.400 1 1263 109 109 PRO CD C 50.600 0.400 1 1264 110 110 LEU H H 8.016 0.020 1 1265 110 110 LEU HA H 4.116 0.020 1 1266 110 110 LEU HB2 H 1.528 0.020 2 1267 110 110 LEU HB3 H 1.528 0.020 2 1268 110 110 LEU HD1 H 0.865 0.020 2 1269 110 110 LEU HD2 H 0.819 0.020 2 1270 110 110 LEU C C 178.293 0.400 1 1271 110 110 LEU CA C 56.686 0.400 1 1272 110 110 LEU CB C 41.969 0.400 1 1273 110 110 LEU CD1 C 24.182 0.400 1 1274 110 110 LEU CD2 C 24.212 0.400 1 1275 110 110 LEU N N 118.566 0.400 1 1276 111 111 MET H H 7.705 0.020 1 1277 111 111 MET HA H 4.210 0.020 1 1278 111 111 MET HB2 H 2.517 0.020 2 1279 111 111 MET HB3 H 2.517 0.020 2 1280 111 111 MET HG2 H 2.539 0.020 2 1281 111 111 MET HG3 H 2.539 0.020 2 1282 111 111 MET HE H 2.071 0.020 1 1283 111 111 MET C C 178.720 0.400 1 1284 111 111 MET CA C 58.144 0.400 1 1285 111 111 MET CB C 32.374 0.400 1 1286 111 111 MET CG C 32.748 0.400 1 1287 111 111 MET CE C 17.263 0.400 1 1288 111 111 MET N N 118.982 0.400 1 1289 112 112 LYS H H 8.257 0.020 1 1290 112 112 LYS HA H 4.108 0.020 1 1291 112 112 LYS HB2 H 1.718 0.020 2 1292 112 112 LYS HB3 H 1.867 0.020 2 1293 112 112 LYS HD2 H 1.491 0.020 2 1294 112 112 LYS HD3 H 1.491 0.020 2 1295 112 112 LYS HE2 H 2.842 0.020 2 1296 112 112 LYS HE3 H 2.842 0.020 2 1297 112 112 LYS C C 178.000 0.400 1 1298 112 112 LYS CA C 56.305 0.400 1 1299 112 112 LYS CB C 32.367 0.400 1 1300 112 112 LYS CD C 29.614 0.400 1 1301 112 112 LYS CE C 41.985 0.400 1 1302 112 112 LYS N N 121.377 0.400 1 1303 113 113 GLU H H 8.270 0.020 1 1304 113 113 GLU HA H 4.066 0.020 1 1305 113 113 GLU HB2 H 2.081 0.020 2 1306 113 113 GLU HB3 H 2.081 0.020 2 1307 113 113 GLU HG2 H 2.384 0.020 2 1308 113 113 GLU HG3 H 2.384 0.020 2 1309 113 113 GLU C C 178.289 0.400 1 1310 113 113 GLU CA C 58.253 0.400 1 1311 113 113 GLU CB C 28.138 0.400 1 1312 113 113 GLU CG C 33.901 0.400 1 1313 113 113 GLU N N 119.104 0.400 1 1314 114 114 ASP H H 8.618 0.020 1 1315 114 114 ASP HA H 4.288 0.020 1 1316 114 114 ASP HB2 H 2.707 0.020 2 1317 114 114 ASP HB3 H 2.659 0.020 2 1318 114 114 ASP C C 178.365 0.400 1 1319 114 114 ASP CA C 56.108 0.400 1 1320 114 114 ASP CB C 38.235 0.400 1 1321 114 114 ASP N N 119.224 0.400 1 1322 115 115 SER H H 8.181 0.020 1 1323 115 115 SER HA H 4.200 0.020 1 1324 115 115 SER HB2 H 3.787 0.020 2 1325 115 115 SER HB3 H 3.787 0.020 2 1326 115 115 SER C C 175.986 0.400 1 1327 115 115 SER CA C 61.588 0.400 1 1328 115 115 SER CB C 62.653 0.400 1 1329 115 115 SER N N 118.195 0.400 1 1330 116 116 ILE H H 7.773 0.020 1 1331 116 116 ILE HA H 3.626 0.020 1 1332 116 116 ILE HB H 2.014 0.020 1 1333 116 116 ILE HG12 H 1.596 0.020 2 1334 116 116 ILE HG13 H 1.181 0.020 2 1335 116 116 ILE HG2 H 0.763 0.020 1 1336 116 116 ILE HD1 H 0.722 0.020 1 1337 116 116 ILE C C 178.367 0.400 1 1338 116 116 ILE CA C 64.817 0.400 1 1339 116 116 ILE CB C 37.418 0.400 1 1340 116 116 ILE CG1 C 29.124 0.400 1 1341 116 116 ILE CG2 C 16.810 0.400 1 1342 116 116 ILE CD1 C 12.482 0.400 1 1343 116 116 ILE N N 123.340 0.400 1 1344 117 117 LEU H H 8.406 0.020 1 1345 117 117 LEU HA H 3.905 0.020 1 1346 117 117 LEU HB2 H 1.648 0.020 2 1347 117 117 LEU HB3 H 1.841 0.020 2 1348 117 117 LEU HG H 1.695 0.020 1 1349 117 117 LEU HD1 H 0.917 0.020 2 1350 117 117 LEU HD2 H 0.845 0.020 2 1351 117 117 LEU C C 178.746 0.400 1 1352 117 117 LEU CA C 58.143 0.400 1 1353 117 117 LEU CB C 41.586 0.400 1 1354 117 117 LEU CG C 27.053 0.400 1 1355 117 117 LEU CD1 C 24.929 0.400 1 1356 117 117 LEU CD2 C 24.021 0.400 1 1357 117 117 LEU N N 120.968 0.400 1 1358 118 118 ALA H H 7.894 0.020 1 1359 118 118 ALA HA H 4.112 0.020 1 1360 118 118 ALA HB H 1.473 0.020 1 1361 118 118 ALA C C 181.633 0.400 1 1362 118 118 ALA CA C 55.313 0.400 1 1363 118 118 ALA CB C 18.110 0.400 1 1364 118 118 ALA N N 120.150 0.400 1 1365 119 119 VAL H H 7.572 0.020 1 1366 119 119 VAL HA H 3.755 0.020 1 1367 119 119 VAL HB H 2.474 0.020 1 1368 119 119 VAL HG1 H 1.315 0.020 2 1369 119 119 VAL HG2 H 1.198 0.020 2 1370 119 119 VAL C C 177.896 0.400 1 1371 119 119 VAL CA C 67.181 0.400 1 1372 119 119 VAL CB C 31.894 0.400 1 1373 119 119 VAL CG1 C 22.271 0.400 1 1374 119 119 VAL CG2 C 23.959 0.400 1 1375 119 119 VAL N N 118.873 0.400 1 1376 120 120 ARG H H 8.629 0.020 1 1377 120 120 ARG HA H 4.027 0.020 1 1378 120 120 ARG HB2 H 2.076 0.020 2 1379 120 120 ARG HB3 H 2.076 0.020 2 1380 120 120 ARG HG2 H 1.950 0.020 2 1381 120 120 ARG HG3 H 1.950 0.020 2 1382 120 120 ARG C C 179.848 0.400 1 1383 120 120 ARG CA C 61.267 0.400 1 1384 120 120 ARG CB C 29.695 0.400 1 1385 120 120 ARG N N 121.436 0.400 1 1386 121 121 LYS H H 9.015 0.020 1 1387 121 121 LYS HA H 4.074 0.020 1 1388 121 121 LYS HB2 H 1.901 0.020 2 1389 121 121 LYS HB3 H 1.940 0.020 2 1390 121 121 LYS C C 178.331 0.400 1 1391 121 121 LYS CA C 60.440 0.400 1 1392 121 121 LYS CB C 32.107 0.400 1 1393 121 121 LYS N N 119.589 0.400 1 1394 122 122 TYR H H 7.473 0.020 1 1395 122 122 TYR HA H 4.332 0.020 1 1396 122 122 TYR HB2 H 3.122 0.020 2 1397 122 122 TYR HB3 H 3.583 0.020 2 1398 122 122 TYR HD1 H 6.896 0.020 1 1399 122 122 TYR HD2 H 6.896 0.020 1 1400 122 122 TYR C C 176.527 0.400 1 1401 122 122 TYR CA C 60.404 0.400 1 1402 122 122 TYR CB C 37.725 0.400 1 1403 122 122 TYR N N 121.546 0.400 1 1404 123 123 PHE H H 7.932 0.020 1 1405 123 123 PHE HA H 3.740 0.020 1 1406 123 123 PHE HB2 H 3.199 0.020 2 1407 123 123 PHE HB3 H 2.919 0.020 2 1408 123 123 PHE HD1 H 7.512 0.020 1 1409 123 123 PHE HD2 H 7.512 0.020 1 1410 123 123 PHE HE1 H 7.548 0.020 1 1411 123 123 PHE HE2 H 7.548 0.020 1 1412 123 123 PHE C C 179.005 0.400 1 1413 123 123 PHE CA C 63.528 0.400 1 1414 123 123 PHE CB C 39.331 0.400 1 1415 123 123 PHE N N 116.026 0.400 1 1416 124 124 GLN H H 8.470 0.020 1 1417 124 124 GLN HA H 4.179 0.020 1 1418 124 124 GLN HB2 H 2.203 0.020 2 1419 124 124 GLN HB3 H 2.378 0.020 2 1420 124 124 GLN HG2 H 2.398 0.020 2 1421 124 124 GLN HG3 H 2.570 0.020 2 1422 124 124 GLN HE21 H 6.804 0.020 2 1423 124 124 GLN HE22 H 7.480 0.020 2 1424 124 124 GLN C C 178.772 0.400 1 1425 124 124 GLN CA C 59.316 0.400 1 1426 124 124 GLN CB C 27.631 0.400 1 1427 124 124 GLN CG C 33.875 0.400 1 1428 124 124 GLN N N 123.043 0.400 1 1429 124 124 GLN NE2 N 110.404 0.400 1 1430 125 125 ARG H H 8.137 0.020 1 1431 125 125 ARG HA H 4.078 0.020 1 1432 125 125 ARG HB2 H 2.565 0.020 2 1433 125 125 ARG HB3 H 2.565 0.020 2 1434 125 125 ARG C C 180.340 0.400 1 1435 125 125 ARG CA C 61.297 0.400 1 1436 125 125 ARG CB C 30.325 0.400 1 1437 125 125 ARG CG C 30.874 0.400 1 1438 125 125 ARG N N 120.342 0.400 1 1439 126 126 ILE H H 7.526 0.020 1 1440 126 126 ILE HA H 3.351 0.020 1 1441 126 126 ILE HB H 1.653 0.020 1 1442 126 126 ILE HG12 H -0.586 0.020 2 1443 126 126 ILE HG13 H 0.694 0.020 2 1444 126 126 ILE HG2 H 0.497 0.020 1 1445 126 126 ILE HD1 H -0.501 0.020 1 1446 126 126 ILE C C 176.857 0.400 1 1447 126 126 ILE CA C 65.832 0.400 1 1448 126 126 ILE CB C 37.284 0.400 1 1449 126 126 ILE CG1 C 28.527 0.400 1 1450 126 126 ILE CG2 C 18.726 0.400 1 1451 126 126 ILE CD1 C 12.098 0.400 1 1452 126 126 ILE N N 121.876 0.400 1 1453 127 127 THR H H 8.288 0.020 1 1454 127 127 THR HA H 3.633 0.020 1 1455 127 127 THR HB H 4.198 0.020 1 1456 127 127 THR HG2 H 1.241 0.020 1 1457 127 127 THR C C 176.645 0.400 1 1458 127 127 THR CA C 67.294 0.400 1 1459 127 127 THR CB C 68.871 0.400 1 1460 127 127 THR CG2 C 21.976 0.400 1 1461 127 127 THR N N 115.613 0.400 1 1462 128 128 LEU H H 8.263 0.020 1 1463 128 128 LEU HA H 3.956 0.020 1 1464 128 128 LEU HB2 H 1.712 0.020 2 1465 128 128 LEU HB3 H 1.473 0.020 2 1466 128 128 LEU HG H 1.674 0.020 1 1467 128 128 LEU HD1 H 0.895 0.020 2 1468 128 128 LEU HD2 H 0.865 0.020 2 1469 128 128 LEU C C 178.331 0.400 1 1470 128 128 LEU CA C 58.088 0.400 1 1471 128 128 LEU CB C 41.574 0.400 1 1472 128 128 LEU CG C 27.306 0.400 1 1473 128 128 LEU CD1 C 24.421 0.400 1 1474 128 128 LEU CD2 C 24.321 0.400 1 1475 128 128 LEU N N 122.627 0.400 1 1476 129 129 TYR H H 7.518 0.020 1 1477 129 129 TYR HA H 3.890 0.020 1 1478 129 129 TYR HB2 H 3.245 0.020 2 1479 129 129 TYR HB3 H 2.767 0.020 2 1480 129 129 TYR HD1 H 6.402 0.020 1 1481 129 129 TYR HD2 H 6.402 0.020 1 1482 129 129 TYR HE1 H 6.410 0.020 1 1483 129 129 TYR HE2 H 6.410 0.020 1 1484 129 129 TYR C C 176.040 0.400 1 1485 129 129 TYR CA C 61.493 0.400 1 1486 129 129 TYR CB C 38.925 0.400 1 1487 129 129 TYR CD1 C 132.790 0.400 1 1488 129 129 TYR CD2 C 132.790 0.400 1 1489 129 129 TYR CE1 C 118.212 0.400 1 1490 129 129 TYR CE2 C 118.212 0.400 1 1491 129 129 TYR N N 120.955 0.400 1 1492 130 130 LEU H H 7.717 0.020 1 1493 130 130 LEU HA H 2.845 0.020 1 1494 130 130 LEU HB2 H 0.264 0.020 2 1495 130 130 LEU HB3 H 1.299 0.020 2 1496 130 130 LEU HG H 1.156 0.020 1 1497 130 130 LEU HD1 H -0.501 0.020 2 1498 130 130 LEU HD2 H -0.070 0.020 2 1499 130 130 LEU C C 177.948 0.400 1 1500 130 130 LEU CA C 58.113 0.400 1 1501 130 130 LEU CB C 41.586 0.400 1 1502 130 130 LEU CG C 26.512 0.400 1 1503 130 130 LEU CD1 C 21.635 0.400 1 1504 130 130 LEU CD2 C 25.193 0.400 1 1505 130 130 LEU N N 119.155 0.400 1 1506 131 131 LYS H H 7.493 0.020 1 1507 131 131 LYS HA H 3.408 0.020 1 1508 131 131 LYS HB2 H 1.764 0.020 2 1509 131 131 LYS HB3 H 1.735 0.020 2 1510 131 131 LYS HG2 H 1.493 0.020 2 1511 131 131 LYS HG3 H 1.306 0.020 2 1512 131 131 LYS HD2 H 1.623 0.020 2 1513 131 131 LYS HD3 H 1.601 0.020 2 1514 131 131 LYS HE2 H 2.923 0.020 2 1515 131 131 LYS HE3 H 2.923 0.020 2 1516 131 131 LYS C C 181.265 0.400 1 1517 131 131 LYS CA C 59.731 0.400 1 1518 131 131 LYS CB C 32.672 0.400 1 1519 131 131 LYS CG C 25.232 0.400 1 1520 131 131 LYS CD C 29.520 0.400 1 1521 131 131 LYS CE C 41.986 0.400 1 1522 131 131 LYS N N 116.832 0.400 1 1523 132 132 GLU H H 8.430 0.020 1 1524 132 132 GLU HA H 3.844 0.020 1 1525 132 132 GLU HB2 H 2.026 0.020 2 1526 132 132 GLU HB3 H 1.881 0.020 2 1527 132 132 GLU HG2 H 2.422 0.020 2 1528 132 132 GLU HG3 H 2.256 0.020 2 1529 132 132 GLU C C 178.377 0.400 1 1530 132 132 GLU CA C 58.887 0.400 1 1531 132 132 GLU CB C 28.667 0.400 1 1532 132 132 GLU CG C 33.986 0.400 1 1533 132 132 GLU N N 121.918 0.400 1 1534 133 133 LYS H H 7.390 0.020 1 1535 133 133 LYS HA H 3.966 0.020 1 1536 133 133 LYS HB2 H 1.013 0.020 2 1537 133 133 LYS HB3 H 1.696 0.020 2 1538 133 133 LYS HG2 H 0.343 0.020 2 1539 133 133 LYS HG3 H 0.743 0.020 2 1540 133 133 LYS HD2 H 1.086 0.020 2 1541 133 133 LYS HD3 H 1.222 0.020 2 1542 133 133 LYS HE2 H 2.600 0.020 2 1543 133 133 LYS HE3 H 2.713 0.020 2 1544 133 133 LYS C C 175.282 0.400 1 1545 133 133 LYS CA C 54.298 0.400 1 1546 133 133 LYS CB C 31.998 0.400 1 1547 133 133 LYS CG C 23.169 0.400 1 1548 133 133 LYS CD C 27.649 0.400 1 1549 133 133 LYS CE C 42.650 0.400 1 1550 133 133 LYS N N 116.079 0.400 1 1551 134 134 LYS H H 7.716 0.020 1 1552 134 134 LYS HA H 3.582 0.020 1 1553 134 134 LYS HB2 H 1.852 0.020 2 1554 134 134 LYS HB3 H 1.852 0.020 2 1555 134 134 LYS HG2 H 1.258 0.020 2 1556 134 134 LYS HG3 H 1.234 0.020 2 1557 134 134 LYS HD2 H 1.620 0.020 2 1558 134 134 LYS HD3 H 1.620 0.020 2 1559 134 134 LYS HE2 H 2.952 0.020 2 1560 134 134 LYS HE3 H 2.952 0.020 2 1561 134 134 LYS C C 176.271 0.400 1 1562 134 134 LYS CA C 57.308 0.400 1 1563 134 134 LYS CB C 28.802 0.400 1 1564 134 134 LYS CG C 25.297 0.400 1 1565 134 134 LYS CD C 29.453 0.400 1 1566 134 134 LYS CE C 42.352 0.400 1 1567 134 134 LYS N N 117.759 0.400 1 1568 135 135 TYR H H 8.428 0.020 1 1569 135 135 TYR HA H 2.877 0.020 1 1570 135 135 TYR HB2 H 2.908 0.020 2 1571 135 135 TYR HB3 H 3.318 0.020 2 1572 135 135 TYR HD1 H 6.632 0.020 1 1573 135 135 TYR HD2 H 6.632 0.020 1 1574 135 135 TYR HE1 H 6.519 0.020 1 1575 135 135 TYR HE2 H 6.519 0.020 1 1576 135 135 TYR C C 174.148 0.400 1 1577 135 135 TYR CA C 59.715 0.400 1 1578 135 135 TYR CB C 34.706 0.400 1 1579 135 135 TYR CD1 C 133.555 0.400 1 1580 135 135 TYR CD2 C 133.555 0.400 1 1581 135 135 TYR CE1 C 118.050 0.400 1 1582 135 135 TYR CE2 C 118.050 0.400 1 1583 135 135 TYR N N 110.598 0.400 1 1584 136 136 SER H H 6.744 0.020 1 1585 136 136 SER HA H 4.553 0.020 1 1586 136 136 SER HB2 H 4.013 0.020 2 1587 136 136 SER HB3 H 4.365 0.020 2 1588 136 136 SER CA C 57.108 0.400 1 1589 136 136 SER CB C 62.500 0.400 1 1590 136 136 SER N N 113.712 0.400 1 1591 137 137 PRO HA H 4.165 0.020 1 1592 137 137 PRO HB2 H 2.093 0.020 2 1593 137 137 PRO HB3 H 2.093 0.020 2 1594 137 137 PRO HD2 H 3.879 0.020 2 1595 137 137 PRO HD3 H 3.879 0.020 2 1596 137 137 PRO C C 180.675 0.400 1 1597 137 137 PRO CA C 65.657 0.400 1 1598 137 137 PRO CB C 31.983 0.400 1 1599 137 137 PRO CD C 50.493 0.400 1 1600 138 138 CYS H H 8.580 0.020 1 1601 138 138 CYS HA H 4.670 0.020 1 1602 138 138 CYS HB2 H 2.753 0.020 2 1603 138 138 CYS HB3 H 2.893 0.020 2 1604 138 138 CYS C C 176.015 0.400 1 1605 138 138 CYS CA C 57.095 0.400 1 1606 138 138 CYS CB C 36.779 0.400 1 1607 138 138 CYS N N 113.914 0.400 1 1608 139 139 ALA H H 8.087 0.020 1 1609 139 139 ALA HA H 4.449 0.020 1 1610 139 139 ALA HB H 1.035 0.020 1 1611 139 139 ALA C C 180.149 0.400 1 1612 139 139 ALA CA C 54.778 0.400 1 1613 139 139 ALA CB C 18.918 0.400 1 1614 139 139 ALA N N 125.290 0.400 1 1615 140 140 TRP H H 8.505 0.020 1 1616 140 140 TRP HA H 4.602 0.020 1 1617 140 140 TRP HB2 H 3.351 0.020 2 1618 140 140 TRP HB3 H 2.915 0.020 2 1619 140 140 TRP HD1 H 6.773 0.020 1 1620 140 140 TRP HE1 H 9.640 0.020 1 1621 140 140 TRP HE3 H 8.190 0.020 1 1622 140 140 TRP HZ2 H 6.969 0.020 1 1623 140 140 TRP HZ3 H 6.418 0.020 1 1624 140 140 TRP HH2 H 6.963 0.020 1 1625 140 140 TRP C C 179.137 0.400 1 1626 140 140 TRP CA C 60.534 0.400 1 1627 140 140 TRP CB C 29.258 0.400 1 1628 140 140 TRP CD1 C 127.186 0.400 1 1629 140 140 TRP CE3 C 121.900 0.400 1 1630 140 140 TRP CZ2 C 114.564 0.400 1 1631 140 140 TRP CZ3 C 120.388 0.400 1 1632 140 140 TRP CH2 C 124.654 0.400 1 1633 140 140 TRP N N 116.599 0.400 1 1634 140 140 TRP NE1 N 126.971 0.400 1 1635 141 141 GLU H H 8.182 0.020 1 1636 141 141 GLU HA H 5.223 0.020 1 1637 141 141 GLU HB2 H 2.138 0.020 2 1638 141 141 GLU HB3 H 2.213 0.020 2 1639 141 141 GLU HG2 H 2.370 0.020 2 1640 141 141 GLU HG3 H 2.370 0.020 2 1641 141 141 GLU C C 177.886 0.400 1 1642 141 141 GLU CA C 57.907 0.400 1 1643 141 141 GLU CB C 28.717 0.400 1 1644 141 141 GLU CG C 33.860 0.400 1 1645 141 141 GLU N N 121.578 0.400 1 1646 142 142 VAL H H 8.623 0.020 1 1647 142 142 VAL HA H 3.630 0.020 1 1648 142 142 VAL HB H 2.688 0.020 1 1649 142 142 VAL HG1 H 0.996 0.020 2 1650 142 142 VAL HG2 H 0.958 0.020 2 1651 142 142 VAL C C 180.246 0.400 1 1652 142 142 VAL CA C 66.983 0.400 1 1653 142 142 VAL CB C 31.822 0.400 1 1654 142 142 VAL CG1 C 20.620 0.400 1 1655 142 142 VAL CG2 C 23.367 0.400 1 1656 142 142 VAL N N 121.202 0.400 1 1657 143 143 VAL H H 8.323 0.020 1 1658 143 143 VAL HA H 3.297 0.020 1 1659 143 143 VAL HB H 2.409 0.020 1 1660 143 143 VAL HG1 H 0.825 0.020 2 1661 143 143 VAL HG2 H 0.876 0.020 2 1662 143 143 VAL C C 176.407 0.400 1 1663 143 143 VAL CA C 67.978 0.400 1 1664 143 143 VAL CB C 31.655 0.400 1 1665 143 143 VAL CG1 C 22.283 0.400 1 1666 143 143 VAL CG2 C 25.251 0.400 1 1667 143 143 VAL N N 120.119 0.400 1 1668 144 144 ARG H H 9.619 0.020 1 1669 144 144 ARG HA H 3.697 0.020 1 1670 144 144 ARG HB2 H 2.218 0.020 2 1671 144 144 ARG HB3 H 2.464 0.020 2 1672 144 144 ARG C C 178.127 0.400 1 1673 144 144 ARG CA C 61.001 0.400 1 1674 144 144 ARG CB C 29.936 0.400 1 1675 144 144 ARG N N 124.102 0.400 1 1676 145 145 ALA H H 8.867 0.020 1 1677 145 145 ALA HA H 3.851 0.020 1 1678 145 145 ALA HB H 1.484 0.020 1 1679 145 145 ALA C C 180.763 0.400 1 1680 145 145 ALA CA C 55.375 0.400 1 1681 145 145 ALA CB C 18.185 0.400 1 1682 145 145 ALA N N 119.431 0.400 1 1683 146 146 GLU H H 8.136 0.020 1 1684 146 146 GLU HA H 4.211 0.020 1 1685 146 146 GLU HB2 H 2.070 0.020 2 1686 146 146 GLU HB3 H 2.236 0.020 2 1687 146 146 GLU HG2 H 2.200 0.020 2 1688 146 146 GLU HG3 H 2.200 0.020 2 1689 146 146 GLU C C 177.296 0.400 1 1690 146 146 GLU CA C 58.379 0.400 1 1691 146 146 GLU CB C 28.134 0.400 1 1692 146 146 GLU CG C 33.035 0.400 1 1693 146 146 GLU N N 121.815 0.400 1 1694 147 147 ILE H H 8.736 0.020 1 1695 147 147 ILE HA H 3.970 0.020 1 1696 147 147 ILE HB H 2.194 0.020 1 1697 147 147 ILE HG12 H 1.742 0.020 2 1698 147 147 ILE HG13 H 1.502 0.020 2 1699 147 147 ILE HG2 H 0.925 0.020 1 1700 147 147 ILE HD1 H 0.798 0.020 1 1701 147 147 ILE C C 178.283 0.400 1 1702 147 147 ILE CA C 61.253 0.400 1 1703 147 147 ILE CB C 35.339 0.400 1 1704 147 147 ILE CG1 C 28.281 0.400 1 1705 147 147 ILE CG2 C 18.555 0.400 1 1706 147 147 ILE CD1 C 11.087 0.400 1 1707 147 147 ILE N N 119.542 0.400 1 1708 148 148 MET H H 8.440 0.020 1 1709 148 148 MET HA H 3.801 0.020 1 1710 148 148 MET HB2 H 2.168 0.020 2 1711 148 148 MET HB3 H 2.013 0.020 2 1712 148 148 MET HG2 H 2.548 0.020 2 1713 148 148 MET HG3 H 2.346 0.020 2 1714 148 148 MET HE H 2.052 0.020 1 1715 148 148 MET C C 178.210 0.400 1 1716 148 148 MET CA C 60.184 0.400 1 1717 148 148 MET CB C 32.914 0.400 1 1718 148 148 MET CG C 32.951 0.400 1 1719 148 148 MET CE C 17.305 0.400 1 1720 148 148 MET N N 119.501 0.400 1 1721 149 149 ARG H H 7.648 0.020 1 1722 149 149 ARG HA H 3.915 0.020 1 1723 149 149 ARG HB2 H 2.072 0.020 2 1724 149 149 ARG HB3 H 1.864 0.020 2 1725 149 149 ARG HG2 H 1.316 0.020 2 1726 149 149 ARG HG3 H 1.632 0.020 2 1727 149 149 ARG HD2 H 3.133 0.020 2 1728 149 149 ARG HD3 H 3.242 0.020 2 1729 149 149 ARG C C 178.978 0.400 1 1730 149 149 ARG CA C 59.863 0.400 1 1731 149 149 ARG CB C 30.280 0.400 1 1732 149 149 ARG CG C 27.380 0.400 1 1733 149 149 ARG CD C 43.058 0.400 1 1734 149 149 ARG N N 119.734 0.400 1 1735 150 150 SER H H 9.194 0.020 1 1736 150 150 SER HA H 3.339 0.020 1 1737 150 150 SER HB2 H 2.180 0.020 2 1738 150 150 SER HB3 H 2.725 0.020 2 1739 150 150 SER C C 177.292 0.400 1 1740 150 150 SER CA C 61.316 0.400 1 1741 150 150 SER CB C 60.288 0.400 1 1742 150 150 SER N N 118.109 0.400 1 1743 151 151 PHE H H 9.455 0.020 1 1744 151 151 PHE HA H 4.036 0.020 1 1745 151 151 PHE HB2 H 3.011 0.020 2 1746 151 151 PHE HB3 H 3.001 0.020 2 1747 151 151 PHE HD1 H 6.863 0.020 1 1748 151 151 PHE HD2 H 6.863 0.020 1 1749 151 151 PHE HE1 H 7.165 0.020 1 1750 151 151 PHE HE2 H 7.165 0.020 1 1751 151 151 PHE C C 178.696 0.400 1 1752 151 151 PHE CA C 61.420 0.400 1 1753 151 151 PHE CB C 38.886 0.400 1 1754 151 151 PHE N N 125.265 0.400 1 1755 152 152 SER H H 7.839 0.020 1 1756 152 152 SER HA H 3.880 0.020 1 1757 152 152 SER HB2 H 3.873 0.020 2 1758 152 152 SER HB3 H 3.873 0.020 2 1759 152 152 SER C C 175.858 0.400 1 1760 152 152 SER CA C 62.388 0.400 1 1761 152 152 SER CB C 62.519 0.400 1 1762 152 152 SER N N 115.963 0.400 1 1763 153 153 LEU H H 7.775 0.020 1 1764 153 153 LEU HA H 4.081 0.020 1 1765 153 153 LEU HB2 H 1.428 0.020 2 1766 153 153 LEU HB3 H 1.724 0.020 2 1767 153 153 LEU HD1 H 0.788 0.020 2 1768 153 153 LEU HD2 H 0.795 0.020 2 1769 153 153 LEU C C 179.515 0.400 1 1770 153 153 LEU CA C 57.883 0.400 1 1771 153 153 LEU CB C 42.342 0.400 1 1772 153 153 LEU CD1 C 25.240 0.400 1 1773 153 153 LEU CD2 C 23.551 0.400 1 1774 153 153 LEU N N 121.365 0.400 1 1775 154 154 SER H H 7.874 0.020 1 1776 154 154 SER HA H 3.781 0.020 1 1777 154 154 SER HB2 H 3.310 0.020 2 1778 154 154 SER HB3 H 3.377 0.020 2 1779 154 154 SER C C 174.312 0.400 1 1780 154 154 SER CA C 61.366 0.400 1 1781 154 154 SER CB C 63.242 0.400 1 1782 154 154 SER N N 113.950 0.400 1 1783 155 155 THR H H 7.176 0.020 1 1784 155 155 THR HA H 4.060 0.020 1 1785 155 155 THR HB H 4.031 0.020 1 1786 155 155 THR HG2 H 0.607 0.020 1 1787 155 155 THR C C 174.798 0.400 1 1788 155 155 THR CA C 62.275 0.400 1 1789 155 155 THR CB C 69.342 0.400 1 1790 155 155 THR CG2 C 21.675 0.400 1 1791 155 155 THR N N 109.346 0.400 1 1792 156 156 ASN H H 7.749 0.020 1 1793 156 156 ASN HA H 4.527 0.020 1 1794 156 156 ASN HB2 H 2.675 0.020 2 1795 156 156 ASN HB3 H 2.865 0.020 2 1796 156 156 ASN HD21 H 7.484 0.020 2 1797 156 156 ASN HD22 H 6.826 0.020 2 1798 156 156 ASN C C 175.528 0.400 1 1799 156 156 ASN CA C 53.937 0.400 1 1800 156 156 ASN CB C 38.338 0.400 1 1801 156 156 ASN N N 119.785 0.400 1 1802 156 156 ASN ND2 N 111.535 0.400 1 1803 157 157 LEU H H 8.097 0.020 1 1804 157 157 LEU HA H 4.255 0.020 1 1805 157 157 LEU HB2 H 1.506 0.020 2 1806 157 157 LEU HB3 H 1.506 0.020 2 1807 157 157 LEU HG H 1.623 0.020 1 1808 157 157 LEU HD1 H 0.755 0.020 2 1809 157 157 LEU HD2 H 0.759 0.020 2 1810 157 157 LEU C C 174.702 0.400 1 1811 157 157 LEU CA C 55.674 0.400 1 1812 157 157 LEU CB C 42.351 0.400 1 1813 157 157 LEU CG C 25.328 0.400 1 1814 157 157 LEU CD1 C 25.088 0.400 1 1815 157 157 LEU CD2 C 23.788 0.400 1 1816 157 157 LEU N N 120.552 0.400 1 1817 158 158 GLN H H 8.230 0.020 1 1818 158 158 GLN HA H 4.180 0.020 1 1819 158 158 GLN HB2 H 1.984 0.020 2 1820 158 158 GLN HB3 H 1.984 0.020 2 1821 158 158 GLN HG2 H 2.317 0.020 2 1822 158 158 GLN HG3 H 2.317 0.020 2 1823 158 158 GLN HE21 H 7.438 0.020 2 1824 158 158 GLN HE22 H 6.746 0.020 2 1825 158 158 GLN C C 176.434 0.400 1 1826 158 158 GLN CA C 56.897 0.400 1 1827 158 158 GLN CB C 29.010 0.400 1 1828 158 158 GLN CG C 31.805 0.400 1 1829 158 158 GLN N N 119.860 0.400 1 1830 158 158 GLN NE2 N 111.755 0.400 1 1831 159 159 GLU H H 8.300 0.020 1 1832 159 159 GLU HA H 4.219 0.020 1 1833 159 159 GLU HB2 H 1.943 0.020 2 1834 159 159 GLU HB3 H 2.053 0.020 2 1835 159 159 GLU HG2 H 2.367 0.020 2 1836 159 159 GLU HG3 H 2.367 0.020 2 1837 159 159 GLU C C 175.251 0.400 1 1838 159 159 GLU CA C 56.695 0.400 1 1839 159 159 GLU CB C 28.981 0.400 1 1840 159 159 GLU N N 120.461 0.400 1 1841 160 160 SER H H 8.113 0.020 1 1842 160 160 SER HA H 4.372 0.020 1 1843 160 160 SER HB2 H 3.819 0.020 2 1844 160 160 SER HB3 H 3.819 0.020 2 1845 160 160 SER C C 174.188 0.400 1 1846 160 160 SER CA C 58.481 0.400 1 1847 160 160 SER CB C 63.731 0.400 1 1848 160 160 SER N N 115.719 0.400 1 1849 161 161 LEU H H 8.032 0.020 1 1850 161 161 LEU HA H 4.280 0.020 1 1851 161 161 LEU HB2 H 1.536 0.020 2 1852 161 161 LEU HB3 H 1.617 0.020 2 1853 161 161 LEU HG H 1.606 0.020 1 1854 161 161 LEU HD1 H 0.845 0.020 2 1855 161 161 LEU HD2 H 0.782 0.020 2 1856 161 161 LEU C C 177.293 0.400 1 1857 161 161 LEU CA C 55.190 0.400 1 1858 161 161 LEU CB C 42.284 0.400 1 1859 161 161 LEU CG C 26.685 0.400 1 1860 161 161 LEU CD1 C 25.208 0.400 1 1861 161 161 LEU CD2 C 23.141 0.400 1 1862 161 161 LEU N N 123.794 0.400 1 1863 162 162 ARG H H 8.094 0.020 1 1864 162 162 ARG HA H 4.169 0.020 1 1865 162 162 ARG HB2 H 1.702 0.020 2 1866 162 162 ARG HB3 H 1.811 0.020 2 1867 162 162 ARG HG2 H 1.533 0.020 2 1868 162 162 ARG HG3 H 1.533 0.020 2 1869 162 162 ARG HD2 H 3.132 0.020 2 1870 162 162 ARG HD3 H 3.130 0.020 2 1871 162 162 ARG C C 176.288 0.400 1 1872 162 162 ARG CA C 57.046 0.400 1 1873 162 162 ARG CB C 30.935 0.400 1 1874 162 162 ARG CG C 27.150 0.400 1 1875 162 162 ARG CD C 43.384 0.400 1 1876 162 162 ARG N N 120.715 0.400 1 1877 163 163 SER H H 8.191 0.020 1 1878 163 163 SER HA H 4.372 0.020 1 1879 163 163 SER HB2 H 3.819 0.020 2 1880 163 163 SER HB3 H 3.819 0.020 2 1881 163 163 SER C C 174.184 0.400 1 1882 163 163 SER CA C 58.481 0.400 1 1883 163 163 SER CB C 63.745 0.400 1 1884 163 163 SER N N 116.670 0.400 1 1885 164 164 LYS H H 8.251 0.020 1 1886 164 164 LYS HA H 4.277 0.020 1 1887 164 164 LYS HB2 H 1.700 0.020 2 1888 164 164 LYS HB3 H 1.817 0.020 2 1889 164 164 LYS HG2 H 1.354 0.020 2 1890 164 164 LYS HG3 H 1.354 0.020 2 1891 164 164 LYS HD2 H 1.644 0.020 2 1892 164 164 LYS HD3 H 1.644 0.020 2 1893 164 164 LYS HE2 H 2.952 0.020 2 1894 164 164 LYS HE3 H 2.952 0.020 2 1895 164 164 LYS C C 175.617 0.400 1 1896 164 164 LYS CA C 56.313 0.400 1 1897 164 164 LYS CB C 32.965 0.400 1 1898 164 164 LYS CG C 24.968 0.400 1 1899 164 164 LYS CD C 29.041 0.400 1 1900 164 164 LYS CE C 42.044 0.400 1 1901 164 164 LYS N N 123.100 0.400 1 1902 165 165 GLU H H 8.018 0.020 1 1903 165 165 GLU HA H 4.148 0.020 1 1904 165 165 GLU HB2 H 1.873 0.020 2 1905 165 165 GLU HB3 H 2.039 0.020 2 1906 165 165 GLU HG2 H 2.304 0.020 2 1907 165 165 GLU HG3 H 2.304 0.020 2 1908 165 165 GLU CA C 56.900 0.400 1 1909 165 165 GLU CB C 29.514 0.400 1 1910 165 165 GLU CG C 34.057 0.400 1 1911 165 165 GLU N N 125.604 0.400 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)' _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 1 500 1 A2G C1 C 101.700 0.400 1 2 500 1 A2G H1 H 4.924 0.020 1 3 500 1 A2G H8 H 1.948 0.020 1 4 500 1 A2G H8A H 1.948 0.020 1 5 500 1 A2G H8B H 1.948 0.020 1 stop_ save_