data_17902 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CCL2 in complex ; _BMRB_accession_number 17902 _BMRB_flat_file_name bmr17902.str _Entry_type original _Submission_date 2011-08-30 _Accession_date 2011-08-30 _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 Schubert Mario . . 2 Bleuler-Martinez Silvia . . 3 Walti Martin A. . 4 Egloff Pascal . . 5 Aebi Markus . . 6 Kuenzler Markus . . 7 Allain Frederic H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 846 "13C chemical shifts" 621 "15N chemical shifts" 163 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-29 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17890 'lectin CCL2 (free)' stop_ _Original_release_date 2016-06-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Plasticity of the beta-Trefoil Protein Fold in the Recognition and Control of Invertebrate Predators and Parasites by a Fungal Defence System ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22615566 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schubert Mario . . 2 Bleuler-Martinez Silvia . . 3 Butschi Alex . . 4 Walti Martin A. . 5 Egloff Pascal . . 6 Stutz Katrin . . 7 Yan Shi . . 8 Wilson Iain B.H. . 9 Hengartner Michael O. . 10 Aebi Markus . . 11 Allain Frederic H.T. . 12 Kunzler Markus . . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_volume 8 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1002706 _Page_last e1002706 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CCL2 (+carbohydrate)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CCL2 $CCL2 GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer $GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 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_CCL2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CCL2 _Molecular_mass 16604.430 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 153 _Mol_residue_sequence ; MGHHHHHHHHSGDSPAVTLS AGNYIIYNRVLSPRGEKLAL TYPGRQRTPVTVSPLDGSSE QAWILRSYDSNSNTWTISPV GSPNSQIGWGAGNVPVVLPP NNYVWTLTLTSGGYNIQDGK RTVSWSLNNATAGEEVSIGA DATFSGRWVIEKV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 HIS 10 10 HIS 11 11 SER 12 12 GLY 13 13 ASP 14 14 SER 15 15 PRO 16 16 ALA 17 17 VAL 18 18 THR 19 19 LEU 20 20 SER 21 21 ALA 22 22 GLY 23 23 ASN 24 24 TYR 25 25 ILE 26 26 ILE 27 27 TYR 28 28 ASN 29 29 ARG 30 30 VAL 31 31 LEU 32 32 SER 33 33 PRO 34 34 ARG 35 35 GLY 36 36 GLU 37 37 LYS 38 38 LEU 39 39 ALA 40 40 LEU 41 41 THR 42 42 TYR 43 43 PRO 44 44 GLY 45 45 ARG 46 46 GLN 47 47 ARG 48 48 THR 49 49 PRO 50 50 VAL 51 51 THR 52 52 VAL 53 53 SER 54 54 PRO 55 55 LEU 56 56 ASP 57 57 GLY 58 58 SER 59 59 SER 60 60 GLU 61 61 GLN 62 62 ALA 63 63 TRP 64 64 ILE 65 65 LEU 66 66 ARG 67 67 SER 68 68 TYR 69 69 ASP 70 70 SER 71 71 ASN 72 72 SER 73 73 ASN 74 74 THR 75 75 TRP 76 76 THR 77 77 ILE 78 78 SER 79 79 PRO 80 80 VAL 81 81 GLY 82 82 SER 83 83 PRO 84 84 ASN 85 85 SER 86 86 GLN 87 87 ILE 88 88 GLY 89 89 TRP 90 90 GLY 91 91 ALA 92 92 GLY 93 93 ASN 94 94 VAL 95 95 PRO 96 96 VAL 97 97 VAL 98 98 LEU 99 99 PRO 100 100 PRO 101 101 ASN 102 102 ASN 103 103 TYR 104 104 VAL 105 105 TRP 106 106 THR 107 107 LEU 108 108 THR 109 109 LEU 110 110 THR 111 111 SER 112 112 GLY 113 113 GLY 114 114 TYR 115 115 ASN 116 116 ILE 117 117 GLN 118 118 ASP 119 119 GLY 120 120 LYS 121 121 ARG 122 122 THR 123 123 VAL 124 124 SER 125 125 TRP 126 126 SER 127 127 LEU 128 128 ASN 129 129 ASN 130 130 ALA 131 131 THR 132 132 ALA 133 133 GLY 134 134 GLU 135 135 GLU 136 136 VAL 137 137 SER 138 138 ILE 139 139 GLY 140 140 ALA 141 141 ASP 142 142 ALA 143 143 THR 144 144 PHE 145 145 SER 146 146 GLY 147 147 ARG 148 148 TRP 149 149 VAL 150 150 ILE 151 151 GLU 152 152 LYS 153 153 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class carbohydrate _Name_common GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 3 _Mol_residue_sequence ; XXX ; loop_ _Residue_seq_code _Residue_label 1 NAG 2 MAG 3 FUC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NAG _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common N-ACETYL-D-GLUCOSAMINE _BMRB_code . _PDB_code NAG _Standard_residue_derivative . _Molecular_mass 221.208 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 9 15:25:33 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 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN2 HN2 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 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 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 N2 ? ? DOUB C7 O7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING N2 HN2 ? ? SING O1 HO1 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? stop_ save_ save_chem_comp_MAG _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common BETA-METHYL-N-ACETYL-D-GLUCOSAMINE _BMRB_code . _PDB_code MAG _Standard_residue_derivative . _Molecular_mass 235.234 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 9 15:49:45 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 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? CM CM C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN2 HN2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? HM1 HM1 H . 0 . ? HM2 HM2 H . 0 . ? HM3 HM3 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 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 N2 ? ? DOUB C7 O7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING N2 HN2 ? ? SING O1 CM ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? SING CM HM1 ? ? SING CM HM2 ? ? SING CM HM3 ? ? stop_ save_ save_chem_comp_FUC _Saveframe_category polymer_residue _Mol_type SACCHARIDE _Name_common ALPHA-L-FUCOSE _BMRB_code . _PDB_code FUC _Standard_residue_derivative . _Molecular_mass 164.156 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 9 15:54:40 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 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 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 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CCL2 'Coprinopsis cinerea' 5346 Eukaryota Fungi . . $GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CCL2 'recombinant technology' . . . . pET22 $GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CCL2 1 mM '[U-100% 13C; U-100% 15N]' $GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'acetic acid' ~41 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CCL2 1 mM '[U-100% 13C; U-100% 15N]' $GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'acetic acid' ~41 mM '[U-100% 2H]' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CCL2 1 mM '[U-100% 15N]' $GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'acetic acid' ~41 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CCL2 1 mM '[U-100% 15N]' $GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'acetic acid' ~41 mM '[U-100% 2H]' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CCL2 1 mM '[U-10% 13C, U-100% 15N]' $GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'acetic acid' ~41 mM '[U-100% 2H]' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_3 save_ save_3D_15N_edited_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited NOESY' _Sample_label $sample_3 save_ save_2D_15N_F1-filtered,F2-filtered_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N F1-filtered,F2-filtered NOESY' _Sample_label $sample_3 save_ save_2D_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_4 save_ save_2D_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_4 save_ save_2D_13C-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-HSQC' _Sample_label $sample_4 save_ save_2D_15N-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-HSQC' _Sample_label $sample_4 save_ save_2D_13C-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-HSQC' _Sample_label $sample_1 save_ save_3D_13C_edited-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C edited-NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_13C-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-HSQC' _Sample_label $sample_2 save_ save_3D_HC(C)H-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-COSY' _Sample_label $sample_2 save_ save_2D_13C_F1-filtered_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C F1-filtered TOCSY' _Sample_label $sample_1 save_ save_2D_13C_F1-filtered_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C F1-filtered NOESY' _Sample_label $sample_2 save_ save_2D_13C_F1-filtered_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C F1-filtered TOCSY' _Sample_label $sample_2 save_ save_2D_13C_F1-filtered_F2-filtered_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C F1-filtered F2-filtered NOESY' _Sample_label $sample_2 save_ save_3D_13C_F1-edited_F3-filtered_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C F1-edited F3-filtered NOESY' _Sample_label $sample_2 save_ save_2D_constant-time_13C-HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D constant-time 13C-HSQC' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 4.7 . pH pressure 1 . atm temperature 310 . K 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_sugar_chemical_shift_bound_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CCL2 _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 MET C C 178.034 0.100 1 2 2 2 GLY H H 8.434 0.008 1 3 2 2 GLY HA2 H 3.894 0.004 1 4 2 2 GLY HA3 H 3.894 0.004 1 5 2 2 GLY C C 174.091 0.100 1 6 2 2 GLY CA C 45.028 0.017 1 7 2 2 GLY N N 109.915 0.028 1 8 3 3 HIS H H 8.324 0.003 1 9 3 3 HIS HB2 H 3.026 0.007 1 10 3 3 HIS HB3 H 3.026 0.007 1 11 3 3 HIS CA C 55.369 0.053 1 12 3 3 HIS CB C 28.871 0.040 1 13 3 3 HIS N N 117.650 0.027 1 14 4 4 HIS H H 8.502 0.005 1 15 4 4 HIS HA H 4.644 0.010 1 16 4 4 HIS CA C 55.337 0.045 1 17 4 4 HIS CB C 29.115 0.100 1 18 4 4 HIS N N 119.132 0.016 1 19 6 6 HIS HB2 H 3.155 0.010 2 20 6 6 HIS HB3 H 3.078 0.010 2 21 6 6 HIS CB C 29.308 0.005 1 22 10 10 HIS HB2 H 3.250 0.007 2 23 10 10 HIS HB3 H 3.166 0.006 2 24 10 10 HIS HD2 H 7.220 0.010 1 25 10 10 HIS C C 174.264 0.100 1 26 10 10 HIS CA C 55.507 0.021 1 27 10 10 HIS CB C 29.374 0.059 1 28 11 11 SER H H 8.453 0.006 1 29 11 11 SER HA H 4.407 0.006 1 30 11 11 SER HB2 H 3.836 0.010 1 31 11 11 SER HB3 H 3.836 0.010 1 32 11 11 SER C C 174.835 0.100 1 33 11 11 SER CA C 58.711 0.075 1 34 11 11 SER CB C 63.792 0.067 1 35 11 11 SER N N 118.350 0.036 1 36 12 12 GLY H H 8.459 0.006 1 37 12 12 GLY HA2 H 3.979 0.005 1 38 12 12 GLY HA3 H 3.979 0.005 1 39 12 12 GLY C C 173.879 0.100 1 40 12 12 GLY CA C 45.406 0.016 1 41 12 12 GLY N N 111.081 0.031 1 42 13 13 ASP H H 8.159 0.006 1 43 13 13 ASP HA H 4.652 0.002 1 44 13 13 ASP HB2 H 2.682 0.013 2 45 13 13 ASP HB3 H 2.625 0.009 2 46 13 13 ASP C C 175.977 0.100 1 47 13 13 ASP CA C 54.177 0.089 1 48 13 13 ASP CB C 41.122 0.064 1 49 13 13 ASP N N 120.072 0.021 1 50 14 14 SER H H 8.224 0.007 1 51 14 14 SER HA H 4.747 0.005 1 52 14 14 SER HB2 H 3.863 0.009 2 53 14 14 SER HB3 H 3.800 0.009 2 54 14 14 SER CA C 56.503 0.050 1 55 14 14 SER CB C 63.472 0.069 1 56 14 14 SER N N 116.998 0.027 1 57 15 15 PRO HA H 4.427 0.005 1 58 15 15 PRO HB2 H 2.275 0.004 2 59 15 15 PRO HB3 H 1.909 0.005 2 60 15 15 PRO HG2 H 1.975 0.007 1 61 15 15 PRO HG3 H 1.975 0.007 1 62 15 15 PRO HD2 H 3.768 0.008 2 63 15 15 PRO HD3 H 3.683 0.006 2 64 15 15 PRO C C 176.373 0.100 1 65 15 15 PRO CA C 63.239 0.045 1 66 15 15 PRO CB C 32.142 0.016 1 67 15 15 PRO CG C 27.351 0.002 1 68 15 15 PRO CD C 50.739 0.004 1 69 16 16 ALA H H 8.302 0.005 1 70 16 16 ALA HA H 4.343 0.006 1 71 16 16 ALA HB H 1.368 0.007 1 72 16 16 ALA C C 177.516 0.100 1 73 16 16 ALA CA C 52.409 0.048 1 74 16 16 ALA CB C 19.302 0.016 1 75 16 16 ALA N N 124.265 0.025 1 76 17 17 VAL H H 8.045 0.007 1 77 17 17 VAL HA H 4.232 0.010 1 78 17 17 VAL HB H 2.150 0.009 1 79 17 17 VAL HG1 H 1.025 0.007 1 80 17 17 VAL HG2 H 1.006 0.004 1 81 17 17 VAL C C 176.267 0.100 1 82 17 17 VAL CA C 62.242 0.040 1 83 17 17 VAL CB C 32.976 0.027 1 84 17 17 VAL CG1 C 21.422 0.173 1 85 17 17 VAL CG2 C 20.806 0.105 1 86 17 17 VAL N N 119.472 0.031 1 87 18 18 THR H H 8.266 0.004 1 88 18 18 THR HA H 4.454 0.011 1 89 18 18 THR HB H 4.258 0.011 1 90 18 18 THR HG2 H 1.259 0.011 1 91 18 18 THR C C 174.187 0.100 1 92 18 18 THR CA C 61.550 0.097 1 93 18 18 THR CB C 70.159 0.104 1 94 18 18 THR CG2 C 21.705 0.076 1 95 18 18 THR N N 117.998 0.032 1 96 19 19 LEU H H 8.060 0.009 1 97 19 19 LEU HA H 4.261 0.011 1 98 19 19 LEU HB2 H 1.359 0.005 2 99 19 19 LEU HB3 H 0.918 0.010 2 100 19 19 LEU HG H 1.158 0.005 1 101 19 19 LEU HD1 H -0.158 0.008 1 102 19 19 LEU HD2 H -0.044 0.005 1 103 19 19 LEU C C 175.616 0.100 1 104 19 19 LEU CA C 55.426 0.070 1 105 19 19 LEU CB C 43.375 0.086 1 106 19 19 LEU CG C 26.269 0.077 1 107 19 19 LEU CD1 C 24.674 0.025 1 108 19 19 LEU CD2 C 23.517 0.016 1 109 19 19 LEU N N 125.153 0.020 1 110 20 20 SER H H 7.266 0.008 1 111 20 20 SER HA H 4.928 0.007 1 112 20 20 SER HB2 H 3.969 0.008 1 113 20 20 SER HB3 H 3.969 0.008 1 114 20 20 SER C C 174.117 0.100 1 115 20 20 SER CA C 56.526 0.098 1 116 20 20 SER CB C 65.679 0.039 1 117 20 20 SER N N 114.457 0.027 1 118 21 21 ALA H H 8.984 0.003 1 119 21 21 ALA HA H 4.684 0.005 1 120 21 21 ALA HB H 1.733 0.006 1 121 21 21 ALA C C 177.941 0.100 1 122 21 21 ALA CA C 53.763 0.068 1 123 21 21 ALA CB C 19.209 0.011 1 124 21 21 ALA N N 125.397 0.037 1 125 22 22 GLY H H 8.405 0.008 1 126 22 22 GLY HA2 H 4.203 0.010 2 127 22 22 GLY HA3 H 3.936 0.011 2 128 22 22 GLY C C 170.335 0.100 1 129 22 22 GLY CA C 45.362 0.039 1 130 22 22 GLY N N 109.452 0.025 1 131 23 23 ASN H H 8.086 0.006 1 132 23 23 ASN HA H 5.847 0.005 1 133 23 23 ASN HB2 H 2.665 0.008 2 134 23 23 ASN HB3 H 2.148 0.008 2 135 23 23 ASN HD21 H 6.376 0.005 2 136 23 23 ASN HD22 H 7.188 0.009 2 137 23 23 ASN C C 175.150 0.100 1 138 23 23 ASN CA C 51.790 0.053 1 139 23 23 ASN CB C 38.741 0.086 1 140 23 23 ASN CG C 175.359 0.034 1 141 23 23 ASN N N 119.618 0.051 1 142 23 23 ASN ND2 N 108.769 0.065 1 143 24 24 TYR H H 9.915 0.006 1 144 24 24 TYR HA H 5.226 0.004 1 145 24 24 TYR HB2 H 2.925 0.008 2 146 24 24 TYR HB3 H 2.229 0.007 2 147 24 24 TYR HD1 H 6.810 0.006 3 148 24 24 TYR HD2 H 6.810 0.006 3 149 24 24 TYR HE1 H 6.605 0.006 3 150 24 24 TYR HE2 H 6.605 0.006 3 151 24 24 TYR C C 175.585 0.100 1 152 24 24 TYR CA C 58.125 0.049 1 153 24 24 TYR CB C 43.818 0.110 1 154 24 24 TYR CD1 C 133.910 0.029 3 155 24 24 TYR CE1 C 117.106 0.032 3 156 24 24 TYR N N 120.830 0.033 1 157 25 25 ILE H H 9.211 0.008 1 158 25 25 ILE HA H 5.042 0.009 1 159 25 25 ILE HB H 1.923 0.002 1 160 25 25 ILE HG12 H 1.710 0.004 2 161 25 25 ILE HG13 H 1.333 0.008 2 162 25 25 ILE HG2 H 1.156 0.004 1 163 25 25 ILE HD1 H 0.983 0.004 1 164 25 25 ILE C C 175.136 0.100 1 165 25 25 ILE CA C 60.603 0.068 1 166 25 25 ILE CB C 41.194 0.026 1 167 25 25 ILE CG1 C 27.182 0.051 1 168 25 25 ILE CG2 C 17.825 0.072 1 169 25 25 ILE CD1 C 14.522 0.022 1 170 25 25 ILE N N 116.462 0.077 1 171 26 26 ILE H H 9.545 0.009 1 172 26 26 ILE HA H 4.964 0.007 1 173 26 26 ILE HB H 1.383 0.015 1 174 26 26 ILE HG12 H 1.347 0.007 2 175 26 26 ILE HG13 H 0.594 0.006 2 176 26 26 ILE HG2 H 0.365 0.004 1 177 26 26 ILE HD1 H 0.113 0.006 1 178 26 26 ILE C C 174.761 0.100 1 179 26 26 ILE CA C 60.592 0.060 1 180 26 26 ILE CB C 41.053 0.031 1 181 26 26 ILE CG1 C 26.988 0.131 1 182 26 26 ILE CG2 C 16.655 0.013 1 183 26 26 ILE CD1 C 12.287 0.024 1 184 26 26 ILE N N 124.301 0.088 1 185 27 27 TYR H H 9.380 0.009 1 186 27 27 TYR HA H 6.177 0.008 1 187 27 27 TYR HB2 H 2.923 0.012 2 188 27 27 TYR HB3 H 2.541 0.007 2 189 27 27 TYR HD1 H 6.921 0.005 3 190 27 27 TYR HD2 H 6.921 0.005 3 191 27 27 TYR HE1 H 6.588 0.008 3 192 27 27 TYR HE2 H 6.588 0.008 3 193 27 27 TYR C C 173.904 0.100 1 194 27 27 TYR CA C 54.623 0.044 1 195 27 27 TYR CB C 41.781 0.091 1 196 27 27 TYR CD1 C 134.043 0.058 3 197 27 27 TYR CE1 C 117.917 0.003 3 198 27 27 TYR N N 121.435 0.035 1 199 28 28 ASN H H 8.473 0.008 1 200 28 28 ASN HA H 3.764 0.006 1 201 28 28 ASN HB2 H 2.558 0.010 2 202 28 28 ASN HB3 H 1.814 0.011 2 203 28 28 ASN HD21 H 2.644 0.008 2 204 28 28 ASN HD22 H 6.693 0.007 2 205 28 28 ASN C C 174.302 0.100 1 206 28 28 ASN CA C 55.126 0.026 1 207 28 28 ASN CB C 41.406 0.089 1 208 28 28 ASN N N 122.035 0.039 1 209 28 28 ASN ND2 N 105.461 0.061 1 210 29 29 ARG H H 7.757 0.007 1 211 29 29 ARG HA H 3.844 0.005 1 212 29 29 ARG HB2 H 1.811 0.005 2 213 29 29 ARG HB3 H 1.424 0.006 2 214 29 29 ARG HG2 H 1.564 0.011 2 215 29 29 ARG HG3 H 1.442 0.006 2 216 29 29 ARG HD2 H 3.262 0.010 2 217 29 29 ARG HD3 H 2.961 0.007 2 218 29 29 ARG HE H 6.648 0.011 1 219 29 29 ARG C C 173.572 0.100 1 220 29 29 ARG CA C 59.310 0.019 1 221 29 29 ARG CB C 30.412 0.029 1 222 29 29 ARG CG C 29.276 0.086 1 223 29 29 ARG CD C 45.142 0.040 1 224 29 29 ARG CZ C 159.681 0.100 1 225 29 29 ARG N N 121.102 0.031 1 226 29 29 ARG NE N 84.107 0.046 1 227 30 30 VAL H H 8.960 0.006 1 228 30 30 VAL HA H 3.929 0.006 1 229 30 30 VAL HB H 1.345 0.007 1 230 30 30 VAL HG1 H 0.223 0.009 1 231 30 30 VAL HG2 H 0.117 0.005 1 232 30 30 VAL C C 176.163 0.100 1 233 30 30 VAL CA C 62.580 0.043 1 234 30 30 VAL CB C 30.309 0.076 1 235 30 30 VAL CG1 C 21.394 0.039 1 236 30 30 VAL CG2 C 22.254 0.018 1 237 30 30 VAL N N 118.325 0.020 1 238 31 31 LEU H H 8.840 0.008 1 239 31 31 LEU HA H 4.467 0.006 1 240 31 31 LEU HB2 H 1.869 0.018 2 241 31 31 LEU HB3 H 1.323 0.008 2 242 31 31 LEU HG H 1.294 0.007 1 243 31 31 LEU HD1 H 0.709 0.011 1 244 31 31 LEU HD2 H 1.081 0.010 1 245 31 31 LEU C C 179.102 0.100 1 246 31 31 LEU CA C 54.037 0.135 1 247 31 31 LEU CB C 45.624 0.086 1 248 31 31 LEU CG C 27.279 0.100 1 249 31 31 LEU CD1 C 23.877 0.147 1 250 31 31 LEU CD2 C 27.087 0.094 1 251 31 31 LEU N N 125.358 0.041 1 252 32 32 SER H H 9.279 0.008 1 253 32 32 SER HA H 5.351 0.011 1 254 32 32 SER HB2 H 3.848 0.006 1 255 32 32 SER HB3 H 3.848 0.006 1 256 32 32 SER CA C 57.278 0.079 1 257 32 32 SER CB C 62.111 0.049 1 258 32 32 SER N N 116.871 0.034 1 259 33 33 PRO HA H 3.854 0.007 1 260 33 33 PRO HB2 H 1.834 0.005 2 261 33 33 PRO HG2 H 2.319 0.014 2 262 33 33 PRO HG3 H 1.761 0.009 2 263 33 33 PRO HD2 H 4.334 0.009 2 264 33 33 PRO HD3 H 3.965 0.011 2 265 33 33 PRO C C 175.113 0.100 1 266 33 33 PRO CA C 65.280 0.067 1 267 33 33 PRO CB C 28.497 0.104 1 268 33 33 PRO CG C 28.829 0.076 1 269 33 33 PRO CD C 50.087 0.060 1 270 34 34 ARG H H 7.229 0.011 1 271 34 34 ARG HA H 4.466 0.005 1 272 34 34 ARG HB2 H 1.985 0.008 2 273 34 34 ARG HB3 H 1.546 0.005 2 274 34 34 ARG HG2 H 1.579 0.007 1 275 34 34 ARG HG3 H 1.579 0.007 1 276 34 34 ARG HD2 H 3.180 0.006 1 277 34 34 ARG HD3 H 3.180 0.006 1 278 34 34 ARG HE H 7.177 0.008 1 279 34 34 ARG C C 176.792 0.100 1 280 34 34 ARG CA C 54.474 0.048 1 281 34 34 ARG CB C 30.594 0.032 1 282 34 34 ARG CG C 27.422 0.018 1 283 34 34 ARG CD C 43.326 0.009 1 284 34 34 ARG CZ C 159.675 0.100 1 285 34 34 ARG N N 110.154 0.032 1 286 34 34 ARG NE N 84.506 0.027 1 287 35 35 GLY H H 8.564 0.010 1 288 35 35 GLY HA2 H 4.715 0.017 2 289 35 35 GLY HA3 H 3.593 0.006 2 290 35 35 GLY C C 173.280 0.100 1 291 35 35 GLY CA C 46.991 0.045 1 292 35 35 GLY N N 110.075 0.023 1 293 36 36 GLU H H 7.744 0.010 1 294 36 36 GLU HA H 4.340 0.006 1 295 36 36 GLU HB2 H 1.903 0.010 1 296 36 36 GLU HB3 H 1.903 0.010 1 297 36 36 GLU HG2 H 2.201 0.010 2 298 36 36 GLU HG3 H 1.909 0.009 2 299 36 36 GLU C C 176.837 0.100 1 300 36 36 GLU CA C 54.943 0.080 1 301 36 36 GLU CB C 30.163 0.072 1 302 36 36 GLU CG C 35.423 0.058 1 303 36 36 GLU N N 116.756 0.049 1 304 37 37 LYS H H 8.646 0.009 1 305 37 37 LYS HA H 4.401 0.016 1 306 37 37 LYS HB2 H 1.471 0.007 2 307 37 37 LYS HB3 H 0.803 0.007 2 308 37 37 LYS HG2 H 0.920 0.011 2 309 37 37 LYS HG3 H 0.683 0.012 2 310 37 37 LYS HD2 H 1.284 0.007 2 311 37 37 LYS HD3 H 0.347 0.014 2 312 37 37 LYS HE2 H 2.863 0.008 2 313 37 37 LYS HE3 H 2.766 0.012 2 314 37 37 LYS C C 176.061 0.100 1 315 37 37 LYS CA C 56.873 0.216 1 316 37 37 LYS CB C 33.647 0.104 1 317 37 37 LYS CG C 27.443 0.043 1 318 37 37 LYS CD C 29.610 0.020 1 319 37 37 LYS CE C 42.465 0.033 1 320 37 37 LYS N N 123.737 0.026 1 321 38 38 LEU H H 10.448 0.012 1 322 38 38 LEU HA H 4.226 0.007 1 323 38 38 LEU HB2 H 1.780 0.010 2 324 38 38 LEU HB3 H 0.799 0.007 2 325 38 38 LEU HG H 1.720 0.003 1 326 38 38 LEU HD1 H 0.365 0.005 1 327 38 38 LEU HD2 H 0.397 0.007 1 328 38 38 LEU C C 174.352 0.100 1 329 38 38 LEU CA C 53.322 0.044 1 330 38 38 LEU CB C 41.666 0.149 1 331 38 38 LEU CG C 24.848 0.124 1 332 38 38 LEU CD1 C 22.005 0.096 1 333 38 38 LEU CD2 C 25.164 0.037 1 334 38 38 LEU N N 126.529 0.054 1 335 39 39 ALA H H 8.758 0.008 1 336 39 39 ALA HA H 5.227 0.008 1 337 39 39 ALA HB H 1.541 0.006 1 338 39 39 ALA C C 178.749 0.100 1 339 39 39 ALA CA C 50.226 0.067 1 340 39 39 ALA CB C 21.509 0.042 1 341 39 39 ALA N N 126.895 0.026 1 342 40 40 LEU H H 9.642 0.007 1 343 40 40 LEU HA H 4.337 0.006 1 344 40 40 LEU HB2 H 1.780 0.008 2 345 40 40 LEU HB3 H 1.244 0.008 2 346 40 40 LEU HG H 1.164 0.004 1 347 40 40 LEU HD1 H 0.266 0.006 1 348 40 40 LEU HD2 H -0.371 0.005 1 349 40 40 LEU C C 178.329 0.100 1 350 40 40 LEU CA C 56.886 0.049 1 351 40 40 LEU CB C 43.309 0.056 1 352 40 40 LEU CG C 26.459 0.110 1 353 40 40 LEU CD1 C 25.803 0.012 1 354 40 40 LEU CD2 C 24.375 0.063 1 355 40 40 LEU N N 126.597 0.055 1 356 41 41 THR H H 9.790 0.006 1 357 41 41 THR HA H 4.914 0.007 1 358 41 41 THR HB H 3.980 0.009 1 359 41 41 THR HG2 H 0.976 0.010 1 360 41 41 THR C C 172.464 0.100 1 361 41 41 THR CA C 63.267 0.040 1 362 41 41 THR CB C 71.866 0.088 1 363 41 41 THR CG2 C 20.279 0.020 1 364 41 41 THR N N 126.452 0.042 1 365 42 42 TYR H H 9.413 0.008 1 366 42 42 TYR HA H 5.083 0.005 1 367 42 42 TYR HB2 H 2.992 0.014 2 368 42 42 TYR HB3 H 2.656 0.011 2 369 42 42 TYR HD1 H 7.169 0.008 3 370 42 42 TYR HD2 H 7.169 0.008 3 371 42 42 TYR HE1 H 6.671 0.010 3 372 42 42 TYR HE2 H 6.671 0.010 3 373 42 42 TYR CA C 53.910 0.083 1 374 42 42 TYR CB C 39.107 0.097 1 375 42 42 TYR CD2 C 132.576 0.019 3 376 42 42 TYR CE2 C 118.238 0.016 3 377 42 42 TYR N N 130.518 0.039 1 378 43 43 PRO HA H 4.461 0.003 1 379 43 43 PRO HB2 H 2.448 0.005 2 380 43 43 PRO HB3 H 1.799 0.007 2 381 43 43 PRO HG2 H 2.147 0.003 2 382 43 43 PRO HG3 H 1.759 0.011 2 383 43 43 PRO HD2 H 4.412 0.008 2 384 43 43 PRO HD3 H 3.843 0.007 2 385 43 43 PRO CA C 63.438 0.059 1 386 43 43 PRO CB C 32.675 0.017 1 387 43 43 PRO CG C 27.437 0.052 1 388 43 43 PRO CD C 52.360 0.026 1 389 44 44 GLY HA2 H 4.032 0.006 2 390 44 44 GLY HA3 H 3.096 0.005 2 391 44 44 GLY C C 171.689 0.100 1 392 44 44 GLY CA C 45.669 0.071 1 393 45 45 ARG H H 6.426 0.007 1 394 45 45 ARG HA H 4.557 0.004 1 395 45 45 ARG HB2 H 1.919 0.007 2 396 45 45 ARG HB3 H 1.616 0.006 2 397 45 45 ARG HG2 H 1.455 0.004 2 398 45 45 ARG HG3 H 1.430 0.003 2 399 45 45 ARG HD2 H 3.125 0.006 1 400 45 45 ARG HD3 H 3.125 0.006 1 401 45 45 ARG HE H 7.008 0.008 1 402 45 45 ARG C C 175.167 0.100 1 403 45 45 ARG CA C 54.144 0.044 1 404 45 45 ARG CB C 33.350 0.050 1 405 45 45 ARG CG C 25.697 0.017 1 406 45 45 ARG CD C 43.582 0.009 1 407 45 45 ARG CZ C 159.604 0.100 1 408 45 45 ARG N N 113.951 0.032 1 409 45 45 ARG NE N 84.952 0.025 1 410 46 46 GLN H H 8.684 0.007 1 411 46 46 GLN HA H 4.423 0.006 1 412 46 46 GLN HB2 H 2.061 0.010 2 413 46 46 GLN HB3 H 2.391 0.007 2 414 46 46 GLN HG2 H 2.620 0.006 2 415 46 46 GLN HG3 H 2.167 0.008 2 416 46 46 GLN HE21 H 6.669 0.005 2 417 46 46 GLN HE22 H 7.091 0.005 2 418 46 46 GLN C C 177.310 0.100 1 419 46 46 GLN CA C 56.636 0.021 1 420 46 46 GLN CB C 30.478 0.053 1 421 46 46 GLN CG C 34.984 0.073 1 422 46 46 GLN CD C 179.014 0.100 1 423 46 46 GLN N N 119.093 0.035 1 424 46 46 GLN NE2 N 108.346 0.051 1 425 47 47 ARG H H 9.748 0.006 1 426 47 47 ARG HA H 3.511 0.010 1 427 47 47 ARG HB2 H 2.125 0.011 2 428 47 47 ARG HB3 H 2.039 0.011 2 429 47 47 ARG HG2 H 1.626 0.009 2 430 47 47 ARG HG3 H 1.583 0.007 2 431 47 47 ARG HD2 H 3.310 0.006 2 432 47 47 ARG HD3 H 3.225 0.006 2 433 47 47 ARG HE H 7.421 0.004 1 434 47 47 ARG C C 174.095 0.100 1 435 47 47 ARG CA C 58.815 0.048 1 436 47 47 ARG CB C 27.785 0.036 1 437 47 47 ARG CG C 29.408 0.043 1 438 47 47 ARG CD C 43.398 0.015 1 439 47 47 ARG CZ C 159.645 0.100 1 440 47 47 ARG N N 113.762 0.034 1 441 47 47 ARG NE N 85.162 0.025 1 442 48 48 THR H H 8.141 0.010 1 443 48 48 THR HA H 4.906 0.008 1 444 48 48 THR HB H 3.627 0.009 1 445 48 48 THR HG2 H 1.189 0.006 1 446 48 48 THR CA C 60.152 0.068 1 447 48 48 THR CB C 72.019 0.046 1 448 48 48 THR CG2 C 20.706 0.052 1 449 48 48 THR N N 114.684 0.031 1 450 49 49 PRO HA H 4.342 0.005 1 451 49 49 PRO HB2 H 2.041 0.006 2 452 49 49 PRO HB3 H 1.759 0.005 2 453 49 49 PRO HG2 H 2.114 0.013 2 454 49 49 PRO HG3 H 1.817 0.012 2 455 49 49 PRO HD2 H 3.977 0.011 2 456 49 49 PRO HD3 H 3.666 0.007 2 457 49 49 PRO C C 175.445 0.100 1 458 49 49 PRO CA C 64.097 0.074 1 459 49 49 PRO CB C 32.827 0.016 1 460 49 49 PRO CG C 27.925 0.149 1 461 49 49 PRO CD C 51.839 0.050 1 462 50 50 VAL H H 8.185 0.009 1 463 50 50 VAL HA H 3.916 0.007 1 464 50 50 VAL HB H 1.611 0.006 1 465 50 50 VAL HG1 H 0.952 0.004 1 466 50 50 VAL HG2 H 0.906 0.002 1 467 50 50 VAL C C 174.498 0.100 1 468 50 50 VAL CA C 64.022 0.056 1 469 50 50 VAL CB C 32.277 0.067 1 470 50 50 VAL CG1 C 22.040 0.033 1 471 50 50 VAL CG2 C 22.253 0.025 1 472 50 50 VAL N N 123.235 0.024 1 473 51 51 THR H H 7.049 0.008 1 474 51 51 THR HA H 5.340 0.006 1 475 51 51 THR HB H 3.966 0.007 1 476 51 51 THR HG2 H 1.027 0.003 1 477 51 51 THR C C 174.791 0.100 1 478 51 51 THR CA C 59.203 0.040 1 479 51 51 THR CB C 72.699 0.040 1 480 51 51 THR CG2 C 21.937 0.004 1 481 51 51 THR N N 113.767 0.036 1 482 52 52 VAL H H 8.051 0.007 1 483 52 52 VAL HA H 5.502 0.003 1 484 52 52 VAL HB H 1.798 0.006 1 485 52 52 VAL HG1 H 1.092 0.006 1 486 52 52 VAL HG2 H 0.988 0.005 1 487 52 52 VAL C C 175.630 0.100 1 488 52 52 VAL CA C 58.533 0.129 1 489 52 52 VAL CB C 34.843 0.031 1 490 52 52 VAL CG1 C 19.443 0.014 1 491 52 52 VAL CG2 C 22.085 0.003 1 492 52 52 VAL N N 107.297 0.027 1 493 53 53 SER H H 8.648 0.009 1 494 53 53 SER CB C 64.703 0.100 1 495 53 53 SER N N 114.419 0.037 1 496 54 54 PRO HA H 4.757 0.004 1 497 54 54 PRO HB2 H 2.130 0.009 2 498 54 54 PRO HB3 H 1.818 0.009 2 499 54 54 PRO HG2 H 2.152 0.004 2 500 54 54 PRO HG3 H 1.504 0.008 2 501 54 54 PRO HD2 H 3.674 0.005 2 502 54 54 PRO HD3 H 3.462 0.007 2 503 54 54 PRO C C 177.708 0.100 1 504 54 54 PRO CA C 63.398 0.081 1 505 54 54 PRO CB C 31.916 0.005 1 506 54 54 PRO CG C 28.260 0.034 1 507 54 54 PRO CD C 51.083 0.005 1 508 55 55 LEU H H 8.680 0.008 1 509 55 55 LEU HA H 4.486 0.006 1 510 55 55 LEU HB2 H 1.672 0.007 2 511 55 55 LEU HB3 H 1.147 0.004 2 512 55 55 LEU HG H 1.495 0.010 1 513 55 55 LEU HD1 H 0.799 0.005 1 514 55 55 LEU HD2 H 0.676 0.008 1 515 55 55 LEU C C 178.618 0.100 1 516 55 55 LEU CA C 56.290 0.072 1 517 55 55 LEU CB C 43.540 0.012 1 518 55 55 LEU CG C 27.172 0.038 1 519 55 55 LEU CD1 C 25.890 0.008 1 520 55 55 LEU CD2 C 25.946 0.053 1 521 55 55 LEU N N 128.615 0.052 1 522 56 56 ASP H H 9.686 0.011 1 523 56 56 ASP HA H 4.725 0.009 1 524 56 56 ASP HB2 H 3.021 0.010 2 525 56 56 ASP HB3 H 2.557 0.009 2 526 56 56 ASP C C 177.449 0.100 1 527 56 56 ASP CA C 53.278 0.024 1 528 56 56 ASP CB C 41.006 0.108 1 529 56 56 ASP N N 126.056 0.061 1 530 57 57 GLY H H 8.138 0.007 1 531 57 57 GLY HA2 H 4.083 0.006 2 532 57 57 GLY HA3 H 3.744 0.007 2 533 57 57 GLY C C 174.411 0.100 1 534 57 57 GLY CA C 46.036 0.061 1 535 57 57 GLY N N 109.161 0.045 1 536 58 58 SER H H 8.162 0.018 1 537 58 58 SER HA H 4.311 0.012 1 538 58 58 SER HB2 H 4.169 0.004 2 539 58 58 SER HB3 H 3.853 0.011 2 540 58 58 SER C C 177.216 0.100 1 541 58 58 SER CA C 58.466 0.091 1 542 58 58 SER CB C 64.620 0.067 1 543 58 58 SER N N 116.057 0.037 1 544 59 59 SER H H 9.019 0.004 1 545 59 59 SER HA H 4.041 0.006 1 546 59 59 SER HB2 H 3.800 0.013 1 547 59 59 SER HB3 H 3.800 0.013 1 548 59 59 SER C C 176.656 0.100 1 549 59 59 SER CA C 61.602 0.108 1 550 59 59 SER CB C 62.661 0.072 1 551 59 59 SER N N 119.805 0.069 1 552 60 60 GLU H H 8.519 0.025 1 553 60 60 GLU HA H 4.241 0.013 1 554 60 60 GLU HB2 H 2.469 0.012 2 555 60 60 GLU HB3 H 2.179 0.005 2 556 60 60 GLU HG2 H 2.653 0.004 2 557 60 60 GLU HG3 H 2.390 0.018 2 558 60 60 GLU C C 177.218 0.100 1 559 60 60 GLU CA C 59.511 0.117 1 560 60 60 GLU CB C 27.719 0.062 1 561 60 60 GLU CG C 36.452 0.064 1 562 60 60 GLU N N 118.614 0.050 1 563 61 61 GLN H H 7.666 0.008 1 564 61 61 GLN HA H 5.161 0.004 1 565 61 61 GLN HB2 H 2.383 0.008 2 566 61 61 GLN HB3 H 2.023 0.012 2 567 61 61 GLN HG2 H 2.382 0.004 2 568 61 61 GLN HG3 H 2.270 0.008 2 569 61 61 GLN HE21 H 6.176 0.010 2 570 61 61 GLN HE22 H 6.717 0.008 2 571 61 61 GLN C C 173.161 0.100 1 572 61 61 GLN CA C 54.258 0.066 1 573 61 61 GLN CB C 27.939 0.049 1 574 61 61 GLN CG C 34.045 0.064 1 575 61 61 GLN CD C 179.044 0.100 1 576 61 61 GLN N N 118.739 0.026 1 577 61 61 GLN NE2 N 109.645 0.103 1 578 62 62 ALA H H 7.228 0.012 1 579 62 62 ALA HA H 5.068 0.006 1 580 62 62 ALA HB H 1.207 0.008 1 581 62 62 ALA C C 176.567 0.100 1 582 62 62 ALA CA C 51.141 0.073 1 583 62 62 ALA CB C 20.693 0.048 1 584 62 62 ALA N N 122.479 0.029 1 585 63 63 TRP H H 9.568 0.009 1 586 63 63 TRP HA H 4.960 0.006 1 587 63 63 TRP HB2 H 2.977 0.014 2 588 63 63 TRP HB3 H 2.651 0.014 2 589 63 63 TRP HD1 H 7.419 0.006 1 590 63 63 TRP HE1 H 9.194 0.006 1 591 63 63 TRP HE3 H 7.071 0.007 1 592 63 63 TRP HZ2 H 6.961 0.004 1 593 63 63 TRP HZ3 H 6.488 0.009 1 594 63 63 TRP HH2 H 6.727 0.005 1 595 63 63 TRP C C 174.271 0.100 1 596 63 63 TRP CA C 55.876 0.039 1 597 63 63 TRP CB C 32.019 0.062 1 598 63 63 TRP CD1 C 129.258 0.059 1 599 63 63 TRP CE3 C 120.397 0.166 1 600 63 63 TRP CZ2 C 114.040 0.062 1 601 63 63 TRP CZ3 C 120.156 0.100 1 602 63 63 TRP CH2 C 120.953 0.026 1 603 63 63 TRP N N 124.886 0.033 1 604 63 63 TRP NE1 N 128.217 0.025 1 605 64 64 ILE H H 10.260 0.007 1 606 64 64 ILE HA H 4.716 0.007 1 607 64 64 ILE HB H 1.759 0.006 1 608 64 64 ILE HG12 H 1.146 0.003 2 609 64 64 ILE HG13 H 1.456 0.017 2 610 64 64 ILE HG2 H 0.900 0.005 1 611 64 64 ILE HD1 H 0.876 0.005 1 612 64 64 ILE C C 177.143 0.100 1 613 64 64 ILE CA C 61.031 0.067 1 614 64 64 ILE CB C 40.329 0.052 1 615 64 64 ILE CG1 C 26.938 0.061 1 616 64 64 ILE CG2 C 17.697 0.006 1 617 64 64 ILE CD1 C 14.922 0.028 1 618 64 64 ILE N N 122.573 0.040 1 619 65 65 LEU H H 9.424 0.006 1 620 65 65 LEU HA H 5.500 0.003 1 621 65 65 LEU HB2 H 1.715 0.005 2 622 65 65 LEU HB3 H 1.498 0.026 2 623 65 65 LEU HG H 1.440 0.004 1 624 65 65 LEU HD1 H 0.121 0.005 1 625 65 65 LEU HD2 H 0.089 0.004 1 626 65 65 LEU C C 177.014 0.100 1 627 65 65 LEU CA C 54.239 0.044 1 628 65 65 LEU CB C 42.436 0.016 1 629 65 65 LEU CG C 29.029 0.071 1 630 65 65 LEU CD1 C 24.169 0.049 1 631 65 65 LEU CD2 C 24.870 0.028 1 632 65 65 LEU N N 132.354 0.048 1 633 66 66 ARG H H 8.395 0.009 1 634 66 66 ARG HA H 4.870 0.004 1 635 66 66 ARG HB2 H 1.848 0.007 2 636 66 66 ARG HB3 H 1.765 0.003 2 637 66 66 ARG HG2 H 1.715 0.014 2 638 66 66 ARG HG3 H 1.669 0.005 2 639 66 66 ARG HD2 H 3.256 0.008 2 640 66 66 ARG HD3 H 3.191 0.006 2 641 66 66 ARG HE H 7.306 0.007 1 642 66 66 ARG C C 175.205 0.100 1 643 66 66 ARG CA C 54.930 0.024 1 644 66 66 ARG CB C 32.930 0.060 1 645 66 66 ARG CG C 28.473 0.018 1 646 66 66 ARG CD C 43.850 0.144 1 647 66 66 ARG CZ C 159.653 0.100 1 648 66 66 ARG N N 120.491 0.031 1 649 66 66 ARG NE N 86.001 0.031 1 650 67 67 SER H H 8.571 0.006 1 651 67 67 SER HA H 3.068 0.007 1 652 67 67 SER HB2 H 3.227 0.009 2 653 67 67 SER HB3 H 2.929 0.009 2 654 67 67 SER C C 174.554 0.100 1 655 67 67 SER CA C 58.564 0.094 1 656 67 67 SER CB C 62.516 0.080 1 657 67 67 SER N N 119.783 0.019 1 658 68 68 TYR H H 8.524 0.010 1 659 68 68 TYR HA H 4.442 0.007 1 660 68 68 TYR HB2 H 2.546 0.011 1 661 68 68 TYR HB3 H 2.546 0.011 1 662 68 68 TYR HD1 H 6.923 0.009 3 663 68 68 TYR HD2 H 6.923 0.009 3 664 68 68 TYR HE1 H 6.644 0.014 3 665 68 68 TYR HE2 H 6.644 0.014 3 666 68 68 TYR C C 174.497 0.100 1 667 68 68 TYR CA C 59.703 0.066 1 668 68 68 TYR CB C 39.136 0.077 1 669 68 68 TYR CD1 C 133.251 0.059 3 670 68 68 TYR CE1 C 117.990 0.096 3 671 68 68 TYR N N 130.761 0.032 1 672 69 69 ASP H H 6.988 0.013 1 673 69 69 ASP HA H 4.585 0.007 1 674 69 69 ASP HB2 H 2.800 0.008 2 675 69 69 ASP HB3 H 2.289 0.007 2 676 69 69 ASP C C 176.343 0.100 1 677 69 69 ASP CA C 52.870 0.039 1 678 69 69 ASP CB C 41.874 0.068 1 679 69 69 ASP N N 116.748 0.028 1 680 70 70 SER H H 8.754 0.006 1 681 70 70 SER HA H 4.256 0.007 1 682 70 70 SER HB2 H 3.855 0.011 2 683 70 70 SER HB3 H 3.704 0.008 2 684 70 70 SER C C 177.052 0.100 1 685 70 70 SER CA C 60.839 0.053 1 686 70 70 SER CB C 62.553 0.052 1 687 70 70 SER N N 123.125 0.034 1 688 71 71 ASN H H 8.314 0.008 1 689 71 71 ASN HA H 4.536 0.006 1 690 71 71 ASN HB2 H 2.932 0.005 2 691 71 71 ASN HB3 H 2.786 0.005 2 692 71 71 ASN HD21 H 6.906 0.006 2 693 71 71 ASN HD22 H 7.772 0.005 2 694 71 71 ASN C C 176.267 0.100 1 695 71 71 ASN CA C 55.799 0.041 1 696 71 71 ASN CB C 38.577 0.033 1 697 71 71 ASN CG C 176.711 0.003 1 698 71 71 ASN N N 119.889 0.020 1 699 71 71 ASN ND2 N 114.360 0.026 1 700 72 72 SER H H 7.520 0.009 1 701 72 72 SER HA H 4.540 0.005 1 702 72 72 SER HB2 H 3.916 0.009 1 703 72 72 SER HB3 H 3.916 0.009 1 704 72 72 SER C C 173.732 0.100 1 705 72 72 SER CA C 57.751 0.087 1 706 72 72 SER CB C 63.985 0.070 1 707 72 72 SER N N 112.068 0.018 1 708 73 73 ASN H H 7.881 0.008 1 709 73 73 ASN HA H 4.476 0.007 1 710 73 73 ASN HB2 H 3.546 0.005 2 711 73 73 ASN HB3 H 2.778 0.007 2 712 73 73 ASN HD21 H 6.915 0.006 2 713 73 73 ASN HD22 H 7.759 0.007 2 714 73 73 ASN C C 173.430 0.100 1 715 73 73 ASN CA C 54.537 0.063 1 716 73 73 ASN CB C 37.089 0.027 1 717 73 73 ASN CG C 179.236 0.018 1 718 73 73 ASN N N 117.412 0.030 1 719 73 73 ASN ND2 N 113.419 0.039 1 720 74 74 THR H H 7.727 0.007 1 721 74 74 THR HA H 5.507 0.007 1 722 74 74 THR HB H 3.906 0.006 1 723 74 74 THR HG2 H 1.131 0.011 1 724 74 74 THR C C 177.237 0.100 1 725 74 74 THR CA C 59.633 0.067 1 726 74 74 THR CB C 72.103 0.056 1 727 74 74 THR CG2 C 23.374 0.059 1 728 74 74 THR N N 103.610 0.028 1 729 75 75 TRP H H 9.409 0.008 1 730 75 75 TRP HA H 5.170 0.006 1 731 75 75 TRP HB2 H 3.330 0.008 2 732 75 75 TRP HB3 H 2.530 0.004 2 733 75 75 TRP HD1 H 7.232 0.006 1 734 75 75 TRP HE1 H 10.068 0.009 1 735 75 75 TRP HE3 H 7.175 0.011 1 736 75 75 TRP HZ2 H 7.361 0.010 1 737 75 75 TRP HZ3 H 6.517 0.008 1 738 75 75 TRP HH2 H 6.825 0.009 1 739 75 75 TRP C C 176.062 0.100 1 740 75 75 TRP CA C 57.663 0.067 1 741 75 75 TRP CB C 33.213 0.036 1 742 75 75 TRP CD1 C 127.731 0.039 1 743 75 75 TRP CE3 C 120.140 0.015 1 744 75 75 TRP CZ2 C 114.494 0.052 1 745 75 75 TRP CZ3 C 120.366 0.067 1 746 75 75 TRP CH2 C 124.077 0.056 1 747 75 75 TRP N N 124.666 0.032 1 748 75 75 TRP NE1 N 128.688 0.025 1 749 76 76 THR H H 9.430 0.009 1 750 76 76 THR HA H 5.092 0.006 1 751 76 76 THR HB H 4.350 0.008 1 752 76 76 THR HG2 H 1.317 0.007 1 753 76 76 THR C C 174.551 0.100 1 754 76 76 THR CA C 60.584 0.086 1 755 76 76 THR CB C 71.472 0.059 1 756 76 76 THR CG2 C 21.329 0.052 1 757 76 76 THR N N 110.767 0.035 1 758 77 77 ILE H H 9.196 0.008 1 759 77 77 ILE HA H 5.065 0.010 1 760 77 77 ILE HB H 1.546 0.002 1 761 77 77 ILE HG12 H 1.600 0.008 2 762 77 77 ILE HG13 H 0.712 0.001 2 763 77 77 ILE HG2 H 0.590 0.005 1 764 77 77 ILE HD1 H 0.155 0.007 1 765 77 77 ILE C C 176.155 0.100 1 766 77 77 ILE CA C 61.926 0.053 1 767 77 77 ILE CB C 40.811 0.073 1 768 77 77 ILE CG1 C 26.062 0.192 1 769 77 77 ILE CG2 C 18.159 0.019 1 770 77 77 ILE CD1 C 12.675 0.020 1 771 77 77 ILE N N 121.419 0.030 1 772 78 78 SER H H 9.133 0.014 1 773 78 78 SER HA H 5.584 0.008 1 774 78 78 SER HB2 H 4.240 0.005 2 775 78 78 SER HB3 H 3.531 0.008 2 776 78 78 SER CA C 55.733 0.069 1 777 78 78 SER CB C 65.891 0.038 1 778 78 78 SER N N 121.963 0.037 1 779 79 79 PRO HA H 3.814 0.003 1 780 79 79 PRO HB2 H 1.015 0.018 2 781 79 79 PRO HB3 H 0.770 0.006 2 782 79 79 PRO HG2 H 1.152 0.005 2 783 79 79 PRO HG3 H 1.504 0.007 2 784 79 79 PRO HD2 H 3.874 0.007 2 785 79 79 PRO HD3 H 3.418 0.009 2 786 79 79 PRO C C 178.105 0.100 1 787 79 79 PRO CA C 62.746 0.094 1 788 79 79 PRO CB C 30.216 0.067 1 789 79 79 PRO CG C 27.265 0.043 1 790 79 79 PRO CD C 49.418 0.068 1 791 80 80 VAL H H 7.345 0.008 1 792 80 80 VAL HA H 3.559 0.004 1 793 80 80 VAL HB H 1.827 0.005 1 794 80 80 VAL HG1 H 0.766 0.006 1 795 80 80 VAL HG2 H 0.831 0.005 1 796 80 80 VAL C C 177.678 0.100 1 797 80 80 VAL CA C 66.091 0.119 1 798 80 80 VAL CB C 31.550 0.052 1 799 80 80 VAL CG1 C 21.033 0.061 1 800 80 80 VAL CG2 C 23.044 0.028 1 801 80 80 VAL N N 121.939 0.037 1 802 81 81 GLY H H 8.945 0.006 1 803 81 81 GLY HA2 H 3.922 0.008 2 804 81 81 GLY HA3 H 3.531 0.004 2 805 81 81 GLY C C 174.942 0.100 1 806 81 81 GLY CA C 45.103 0.058 1 807 81 81 GLY N N 104.563 0.026 1 808 82 82 SER H H 6.959 0.009 1 809 82 82 SER HA H 4.619 0.010 1 810 82 82 SER HB2 H 3.562 0.010 2 811 82 82 SER HB3 H 3.474 0.011 2 812 82 82 SER CA C 55.607 0.061 1 813 82 82 SER CB C 62.293 0.067 1 814 82 82 SER N N 111.874 0.049 1 815 83 83 PRO HA H 4.329 0.005 1 816 83 83 PRO HB2 H 2.140 0.007 2 817 83 83 PRO HB3 H 1.913 0.003 2 818 83 83 PRO HG2 H 1.981 0.004 2 819 83 83 PRO HG3 H 1.856 0.009 2 820 83 83 PRO HD2 H 3.631 0.006 2 821 83 83 PRO HD3 H 3.408 0.008 2 822 83 83 PRO C C 176.569 0.100 1 823 83 83 PRO CA C 65.265 0.047 1 824 83 83 PRO CB C 32.753 0.029 1 825 83 83 PRO CG C 27.033 0.040 1 826 83 83 PRO CD C 49.935 0.100 1 827 84 84 ASN H H 8.489 0.005 1 828 84 84 ASN HA H 4.982 0.005 1 829 84 84 ASN HB2 H 2.856 0.010 2 830 84 84 ASN HB3 H 2.703 0.008 2 831 84 84 ASN HD21 H 6.915 0.008 2 832 84 84 ASN HD22 H 7.497 0.007 2 833 84 84 ASN C C 175.953 0.100 1 834 84 84 ASN CA C 52.887 0.054 1 835 84 84 ASN CB C 38.821 0.059 1 836 84 84 ASN CG C 177.546 0.012 1 837 84 84 ASN N N 116.421 0.049 1 838 84 84 ASN ND2 N 113.097 0.047 1 839 85 85 SER H H 7.982 0.009 1 840 85 85 SER HA H 4.613 0.007 1 841 85 85 SER HB2 H 3.920 0.006 2 842 85 85 SER HB3 H 3.729 0.006 2 843 85 85 SER C C 172.917 0.100 1 844 85 85 SER CA C 59.267 0.050 1 845 85 85 SER CB C 64.480 0.076 1 846 85 85 SER N N 114.678 0.058 1 847 86 86 GLN H H 9.414 0.009 1 848 86 86 GLN HA H 5.451 0.006 1 849 86 86 GLN HB2 H 2.640 0.016 2 850 86 86 GLN HB3 H 2.264 0.011 2 851 86 86 GLN HG2 H 2.477 0.004 1 852 86 86 GLN HG3 H 2.477 0.004 1 853 86 86 GLN HE21 H 7.179 0.007 2 854 86 86 GLN HE22 H 7.790 0.007 2 855 86 86 GLN C C 179.177 0.100 1 856 86 86 GLN CA C 54.365 0.046 1 857 86 86 GLN CB C 34.650 0.056 1 858 86 86 GLN CG C 34.278 0.017 1 859 86 86 GLN CD C 179.139 0.100 1 860 86 86 GLN N N 118.988 0.028 1 861 86 86 GLN NE2 N 111.692 0.060 1 862 87 87 ILE H H 8.863 0.008 1 863 87 87 ILE HA H 4.634 0.020 1 864 87 87 ILE HB H 1.778 0.005 1 865 87 87 ILE HG12 H 1.791 0.006 2 866 87 87 ILE HG13 H 0.794 0.007 2 867 87 87 ILE HG2 H 0.833 0.006 1 868 87 87 ILE HD1 H 0.175 0.005 1 869 87 87 ILE C C 176.507 0.489 1 870 87 87 ILE CA C 63.494 0.074 1 871 87 87 ILE CB C 38.268 0.086 1 872 87 87 ILE CG1 C 28.981 0.119 1 873 87 87 ILE CG2 C 19.546 0.016 1 874 87 87 ILE CD1 C 14.182 0.032 1 875 87 87 ILE N N 119.732 0.034 1 876 88 88 GLY H H 9.739 0.010 1 877 88 88 GLY HA2 H 4.797 0.013 2 878 88 88 GLY HA3 H 3.074 0.012 2 879 88 88 GLY C C 170.546 0.100 1 880 88 88 GLY CA C 43.391 0.109 1 881 88 88 GLY N N 118.300 0.029 1 882 89 89 TRP H H 9.872 0.007 1 883 89 89 TRP HA H 4.512 0.006 1 884 89 89 TRP HB2 H 3.615 0.004 2 885 89 89 TRP HB3 H 3.002 0.012 2 886 89 89 TRP HD1 H 7.556 0.009 1 887 89 89 TRP HE1 H 10.575 0.007 1 888 89 89 TRP HE3 H 7.349 0.015 1 889 89 89 TRP HZ2 H 7.393 0.006 1 890 89 89 TRP HZ3 H 7.202 0.012 1 891 89 89 TRP HH2 H 7.128 0.011 1 892 89 89 TRP C C 176.074 0.100 1 893 89 89 TRP CA C 56.162 0.179 1 894 89 89 TRP CB C 30.349 0.102 1 895 89 89 TRP CD1 C 122.926 0.055 1 896 89 89 TRP CE3 C 120.336 0.166 1 897 89 89 TRP CZ2 C 114.251 0.030 1 898 89 89 TRP CZ3 C 121.543 0.069 1 899 89 89 TRP CH2 C 126.067 0.039 1 900 89 89 TRP N N 126.107 0.045 1 901 89 89 TRP NE1 N 127.325 0.026 1 902 90 90 GLY H H 8.953 0.007 1 903 90 90 GLY HA2 H 4.275 0.011 2 904 90 90 GLY HA3 H 3.758 0.018 2 905 90 90 GLY C C 174.246 0.100 1 906 90 90 GLY CA C 45.360 0.044 1 907 90 90 GLY N N 115.792 0.049 1 908 91 91 ALA H H 8.361 0.006 1 909 91 91 ALA HA H 4.231 0.009 1 910 91 91 ALA HB H 1.397 0.007 1 911 91 91 ALA C C 178.553 0.100 1 912 91 91 ALA CA C 53.493 0.046 1 913 91 91 ALA CB C 18.327 0.034 1 914 91 91 ALA N N 123.941 0.028 1 915 92 92 GLY H H 8.814 0.006 1 916 92 92 GLY HA2 H 4.064 0.014 2 917 92 92 GLY HA3 H 3.802 0.011 2 918 92 92 GLY C C 174.443 0.100 1 919 92 92 GLY CA C 45.222 0.051 1 920 92 92 GLY N N 109.115 0.029 1 921 93 93 ASN H H 8.623 0.006 1 922 93 93 ASN HA H 4.417 0.009 1 923 93 93 ASN HB2 H 3.605 0.009 2 924 93 93 ASN HB3 H 3.365 0.009 2 925 93 93 ASN HD21 H 7.180 0.004 2 926 93 93 ASN HD22 H 7.836 0.006 2 927 93 93 ASN C C 172.621 0.100 1 928 93 93 ASN CA C 55.183 0.084 1 929 93 93 ASN CB C 36.270 0.064 1 930 93 93 ASN CG C 179.348 0.017 1 931 93 93 ASN N N 114.247 0.040 1 932 93 93 ASN ND2 N 116.028 0.058 1 933 94 94 VAL H H 6.953 0.007 1 934 94 94 VAL HA H 5.100 0.006 1 935 94 94 VAL HB H 2.032 0.004 1 936 94 94 VAL HG1 H 0.704 0.007 1 937 94 94 VAL HG2 H 0.952 0.005 1 938 94 94 VAL CA C 56.702 0.062 1 939 94 94 VAL CB C 34.101 0.039 1 940 94 94 VAL CG1 C 18.361 0.032 1 941 94 94 VAL CG2 C 21.212 0.022 1 942 94 94 VAL N N 112.572 0.033 1 943 95 95 PRO HA H 4.885 0.009 1 944 95 95 PRO HB2 H 1.181 0.006 2 945 95 95 PRO HB3 H 0.910 0.007 2 946 95 95 PRO HG2 H 0.404 0.017 2 947 95 95 PRO HG3 H -0.185 0.011 2 948 95 95 PRO HD2 H 3.311 0.007 2 949 95 95 PRO HD3 H 3.209 0.009 2 950 95 95 PRO C C 176.117 0.100 1 951 95 95 PRO CA C 61.249 0.102 1 952 95 95 PRO CB C 30.763 0.044 1 953 95 95 PRO CG C 25.706 0.030 1 954 95 95 PRO CD C 50.435 0.061 1 955 96 96 VAL H H 8.228 0.009 1 956 96 96 VAL HA H 4.724 0.014 1 957 96 96 VAL HB H 1.636 0.006 1 958 96 96 VAL HG1 H 0.689 0.004 1 959 96 96 VAL HG2 H 0.668 0.006 1 960 96 96 VAL C C 173.693 0.100 1 961 96 96 VAL CA C 58.947 0.031 1 962 96 96 VAL CB C 37.392 0.094 1 963 96 96 VAL CG1 C 21.420 0.015 1 964 96 96 VAL CG2 C 17.109 0.125 1 965 96 96 VAL N N 113.170 0.028 1 966 97 97 VAL H H 8.900 0.015 1 967 97 97 VAL HA H 4.662 0.006 1 968 97 97 VAL HB H 2.429 0.006 1 969 97 97 VAL HG1 H 1.078 0.005 1 970 97 97 VAL HG2 H 1.251 0.007 1 971 97 97 VAL C C 174.817 0.100 1 972 97 97 VAL CA C 63.524 0.062 1 973 97 97 VAL CB C 31.364 0.092 1 974 97 97 VAL CG1 C 23.790 0.048 1 975 97 97 VAL CG2 C 23.253 0.030 1 976 97 97 VAL N N 122.149 0.039 1 977 98 98 LEU H H 9.327 0.010 1 978 98 98 LEU HA H 5.052 0.006 1 979 98 98 LEU HB2 H 1.835 0.011 2 980 98 98 LEU HB3 H 1.691 0.007 2 981 98 98 LEU HG H 1.472 0.008 1 982 98 98 LEU HD1 H 0.518 0.009 1 983 98 98 LEU HD2 H 0.995 0.010 1 984 98 98 LEU CA C 52.739 0.029 1 985 98 98 LEU CB C 46.171 0.066 1 986 98 98 LEU CG C 26.989 0.111 1 987 98 98 LEU CD1 C 25.905 0.072 1 988 98 98 LEU CD2 C 23.225 0.042 1 989 98 98 LEU N N 129.879 0.043 1 990 99 99 PRO HA H 4.774 0.006 1 991 99 99 PRO HB2 H 2.549 0.005 2 992 99 99 PRO HB3 H 1.823 0.005 2 993 99 99 PRO HG2 H 2.195 0.008 2 994 99 99 PRO HD2 H 3.759 0.012 2 995 99 99 PRO HD3 H 3.677 0.009 2 996 99 99 PRO CA C 61.511 0.041 1 997 99 99 PRO CB C 30.469 0.019 1 998 99 99 PRO CG C 28.250 0.084 1 999 99 99 PRO CD C 50.535 0.041 1 1000 100 100 PRO HA H 3.943 0.006 1 1001 100 100 PRO HB2 H 2.331 0.005 2 1002 100 100 PRO HB3 H 2.051 0.007 2 1003 100 100 PRO HG2 H 2.111 0.013 2 1004 100 100 PRO HG3 H 1.971 0.008 2 1005 100 100 PRO HD2 H 3.763 0.011 2 1006 100 100 PRO HD3 H 3.628 0.016 2 1007 100 100 PRO C C 177.238 0.100 1 1008 100 100 PRO CA C 63.927 0.051 1 1009 100 100 PRO CB C 32.376 0.055 1 1010 100 100 PRO CG C 28.194 0.102 1 1011 100 100 PRO CD C 50.103 0.010 1 1012 101 101 ASN H H 6.971 0.007 1 1013 101 101 ASN HA H 4.476 0.005 1 1014 101 101 ASN HB2 H 2.353 0.007 2 1015 101 101 ASN HB3 H 2.002 0.013 2 1016 101 101 ASN HD21 H 6.449 0.006 2 1017 101 101 ASN HD22 H 6.645 0.006 2 1018 101 101 ASN C C 170.708 0.100 1 1019 101 101 ASN CA C 53.024 0.062 1 1020 101 101 ASN CB C 37.551 0.046 1 1021 101 101 ASN CG C 178.180 0.031 1 1022 101 101 ASN N N 118.409 0.041 1 1023 101 101 ASN ND2 N 108.160 0.044 1 1024 102 102 ASN H H 7.970 0.006 1 1025 102 102 ASN HA H 3.787 0.011 1 1026 102 102 ASN HB2 H 2.601 0.013 2 1027 102 102 ASN HB3 H 2.323 0.016 2 1028 102 102 ASN HD21 H 6.951 0.005 2 1029 102 102 ASN HD22 H 7.002 0.009 2 1030 102 102 ASN C C 173.806 0.100 1 1031 102 102 ASN CA C 54.087 0.095 1 1032 102 102 ASN CB C 37.185 0.098 1 1033 102 102 ASN CG C 177.576 0.026 1 1034 102 102 ASN N N 112.776 0.022 1 1035 102 102 ASN ND2 N 114.698 0.058 1 1036 103 103 TYR H H 7.765 0.007 1 1037 103 103 TYR HA H 4.543 0.008 1 1038 103 103 TYR HB2 H 3.145 0.012 2 1039 103 103 TYR HB3 H 2.876 0.010 2 1040 103 103 TYR HD1 H 7.159 0.010 3 1041 103 103 TYR HD2 H 7.159 0.010 3 1042 103 103 TYR HE1 H 6.623 0.010 3 1043 103 103 TYR HE2 H 6.623 0.010 3 1044 103 103 TYR C C 175.661 0.100 1 1045 103 103 TYR CA C 57.839 0.049 1 1046 103 103 TYR CB C 38.096 0.119 1 1047 103 103 TYR CD2 C 133.019 0.137 3 1048 103 103 TYR N N 119.975 0.027 1 1049 104 104 VAL H H 7.325 0.007 1 1050 104 104 VAL HA H 5.177 0.012 1 1051 104 104 VAL HB H 1.703 0.010 1 1052 104 104 VAL HG1 H 0.367 0.013 1 1053 104 104 VAL HG2 H -0.045 0.010 1 1054 104 104 VAL C C 172.244 0.100 1 1055 104 104 VAL CA C 57.607 0.059 1 1056 104 104 VAL CB C 35.973 0.080 1 1057 104 104 VAL CG1 C 18.145 0.121 1 1058 104 104 VAL CG2 C 19.589 0.299 1 1059 104 104 VAL N N 115.353 0.029 1 1060 105 105 TRP H H 8.835 0.009 1 1061 105 105 TRP HA H 4.827 0.009 1 1062 105 105 TRP HB2 H 3.055 0.008 2 1063 105 105 TRP HB3 H 2.114 0.010 2 1064 105 105 TRP HD1 H 7.165 0.005 1 1065 105 105 TRP HE1 H 9.715 0.006 1 1066 105 105 TRP HE3 H 7.600 0.006 1 1067 105 105 TRP HZ2 H 6.924 0.009 1 1068 105 105 TRP HZ3 H 6.463 0.004 1 1069 105 105 TRP HH2 H 6.663 0.005 1 1070 105 105 TRP C C 175.772 0.100 1 1071 105 105 TRP CA C 54.765 0.065 1 1072 105 105 TRP CB C 32.498 0.078 1 1073 105 105 TRP CD1 C 128.376 0.025 1 1074 105 105 TRP CE3 C 123.025 0.114 1 1075 105 105 TRP CZ2 C 113.161 0.088 1 1076 105 105 TRP CZ3 C 117.874 0.112 1 1077 105 105 TRP CH2 C 123.244 0.032 1 1078 105 105 TRP N N 118.723 0.036 1 1079 105 105 TRP NE1 N 127.408 0.035 1 1080 106 106 THR H H 9.571 0.009 1 1081 106 106 THR HA H 4.883 0.005 1 1082 106 106 THR HB H 4.010 0.004 1 1083 106 106 THR HG2 H 1.283 0.005 1 1084 106 106 THR C C 174.459 0.100 1 1085 106 106 THR CA C 62.125 0.071 1 1086 106 106 THR CB C 69.467 0.098 1 1087 106 106 THR CG2 C 22.646 0.031 1 1088 106 106 THR N N 121.468 0.031 1 1089 107 107 LEU H H 7.619 0.009 1 1090 107 107 LEU HA H 4.822 0.008 1 1091 107 107 LEU HB2 H 1.367 0.008 2 1092 107 107 LEU HB3 H 0.722 0.004 2 1093 107 107 LEU HG H 1.134 0.006 1 1094 107 107 LEU HD1 H -0.157 0.006 1 1095 107 107 LEU HD2 H -0.026 0.006 1 1096 107 107 LEU C C 175.229 0.100 1 1097 107 107 LEU CA C 53.582 0.107 1 1098 107 107 LEU CB C 41.399 0.064 1 1099 107 107 LEU CG C 27.638 0.019 1 1100 107 107 LEU CD1 C 24.612 0.017 1 1101 107 107 LEU CD2 C 25.450 0.009 1 1102 107 107 LEU N N 127.098 0.025 1 1103 108 108 THR H H 8.068 0.008 1 1104 108 108 THR HA H 4.386 0.006 1 1105 108 108 THR HB H 4.057 0.007 1 1106 108 108 THR HG2 H 1.111 0.006 1 1107 108 108 THR C C 173.286 0.100 1 1108 108 108 THR CA C 62.217 0.121 1 1109 108 108 THR CB C 70.076 0.031 1 1110 108 108 THR CG2 C 21.692 0.015 1 1111 108 108 THR N N 119.647 0.040 1 1112 109 109 LEU H H 8.900 0.006 1 1113 109 109 LEU HA H 3.510 0.006 1 1114 109 109 LEU HB2 H 1.662 0.005 2 1115 109 109 LEU HB3 H 0.863 0.003 2 1116 109 109 LEU HG H 1.111 0.007 1 1117 109 109 LEU HD1 H 0.730 0.007 1 1118 109 109 LEU HD2 H 0.191 0.006 1 1119 109 109 LEU C C 175.179 0.100 1 1120 109 109 LEU CA C 55.277 0.084 1 1121 109 109 LEU CB C 40.598 0.064 1 1122 109 109 LEU CG C 26.345 0.131 1 1123 109 109 LEU CD1 C 25.896 0.037 1 1124 109 109 LEU CD2 C 21.371 0.018 1 1125 109 109 LEU N N 130.409 0.022 1 1126 110 110 THR H H 7.665 0.007 1 1127 110 110 THR HA H 4.894 0.006 1 1128 110 110 THR HB H 4.556 0.006 1 1129 110 110 THR HG2 H 1.179 0.006 1 1130 110 110 THR C C 176.376 0.100 1 1131 110 110 THR CA C 60.103 0.099 1 1132 110 110 THR CB C 72.953 0.090 1 1133 110 110 THR CG2 C 21.521 0.014 1 1134 110 110 THR N N 120.205 0.054 1 1135 111 111 SER H H 9.133 0.004 1 1136 111 111 SER HA H 4.190 0.005 1 1137 111 111 SER HB2 H 3.959 0.008 1 1138 111 111 SER HB3 H 3.959 0.008 1 1139 111 111 SER C C 174.720 0.100 1 1140 111 111 SER CA C 60.745 0.075 1 1141 111 111 SER CB C 62.659 0.047 1 1142 111 111 SER N N 117.022 0.036 1 1143 112 112 GLY H H 8.239 0.008 1 1144 112 112 GLY HA2 H 4.375 0.008 2 1145 112 112 GLY HA3 H 3.676 0.004 2 1146 112 112 GLY C C 172.942 0.100 1 1147 112 112 GLY CA C 44.142 0.060 1 1148 112 112 GLY N N 107.314 0.036 1 1149 113 113 GLY H H 7.433 0.007 1 1150 113 113 GLY HA2 H 4.684 0.008 2 1151 113 113 GLY HA3 H 3.891 0.006 2 1152 113 113 GLY C C 175.795 0.100 1 1153 113 113 GLY CA C 42.724 0.090 1 1154 113 113 GLY N N 105.588 0.027 1 1155 114 114 TYR H H 9.691 0.009 1 1156 114 114 TYR HA H 4.842 0.007 1 1157 114 114 TYR HB2 H 2.787 0.009 2 1158 114 114 TYR HB3 H 2.183 0.006 2 1159 114 114 TYR HD1 H 6.700 0.005 3 1160 114 114 TYR HD2 H 6.700 0.005 3 1161 114 114 TYR HE1 H 6.650 0.006 3 1162 114 114 TYR HE2 H 6.650 0.006 3 1163 114 114 TYR C C 175.587 0.100 1 1164 114 114 TYR CA C 61.238 0.078 1 1165 114 114 TYR CB C 38.793 0.028 1 1166 114 114 TYR CD1 C 132.213 0.074 3 1167 114 114 TYR CE1 C 118.589 0.110 3 1168 114 114 TYR N N 121.585 0.019 1 1169 115 115 ASN H H 9.363 0.009 1 1170 115 115 ASN HA H 5.075 0.007 1 1171 115 115 ASN HB2 H 2.971 0.007 2 1172 115 115 ASN HB3 H 2.249 0.011 2 1173 115 115 ASN HD21 H 6.667 0.006 2 1174 115 115 ASN HD22 H 7.266 0.006 2 1175 115 115 ASN C C 174.239 0.100 1 1176 115 115 ASN CA C 51.065 0.130 1 1177 115 115 ASN CB C 40.542 0.076 1 1178 115 115 ASN CG C 174.602 0.081 1 1179 115 115 ASN N N 123.303 0.051 1 1180 115 115 ASN ND2 N 108.027 0.066 1 1181 116 116 ILE H H 9.468 0.010 1 1182 116 116 ILE HA H 4.236 0.005 1 1183 116 116 ILE HB H 0.473 0.009 1 1184 116 116 ILE HG12 H 0.941 0.008 2 1185 116 116 ILE HG13 H -0.041 0.008 2 1186 116 116 ILE HG2 H -1.468 0.009 1 1187 116 116 ILE HD1 H -0.899 0.006 1 1188 116 116 ILE C C 173.936 0.100 1 1189 116 116 ILE CA C 62.066 0.026 1 1190 116 116 ILE CB C 37.326 0.047 1 1191 116 116 ILE CG1 C 25.964 0.139 1 1192 116 116 ILE CG2 C 13.005 0.022 1 1193 116 116 ILE CD1 C 11.560 0.010 1 1194 116 116 ILE N N 130.562 0.039 1 1195 117 117 GLN H H 8.836 0.009 1 1196 117 117 GLN HA H 5.870 0.015 1 1197 117 117 GLN HB2 H 2.592 0.004 2 1198 117 117 GLN HB3 H 2.033 0.005 2 1199 117 117 GLN HG2 H 2.637 0.008 2 1200 117 117 GLN HG3 H 1.799 0.012 2 1201 117 117 GLN HE21 H 6.719 0.005 2 1202 117 117 GLN HE22 H 6.907 0.005 2 1203 117 117 GLN C C 177.747 0.100 1 1204 117 117 GLN CA C 53.156 0.039 1 1205 117 117 GLN CB C 37.420 0.063 1 1206 117 117 GLN CG C 35.565 0.057 1 1207 117 117 GLN CD C 182.116 0.020 1 1208 117 117 GLN N N 121.811 0.028 1 1209 117 117 GLN NE2 N 111.201 0.056 1 1210 118 118 ASP H H 9.492 0.008 1 1211 118 118 ASP HA H 4.827 0.005 1 1212 118 118 ASP HB2 H 3.042 0.007 2 1213 118 118 ASP HB3 H 2.614 0.007 2 1214 118 118 ASP C C 178.434 0.100 1 1215 118 118 ASP CA C 54.701 0.056 1 1216 118 118 ASP CB C 39.993 0.138 1 1217 118 118 ASP N N 116.489 0.023 1 1218 119 119 GLY H H 10.193 0.009 1 1219 119 119 GLY HA2 H 3.706 0.015 2 1220 119 119 GLY HA3 H 3.566 0.010 2 1221 119 119 GLY C C 174.130 0.100 1 1222 119 119 GLY CA C 46.711 0.126 1 1223 119 119 GLY N N 113.761 0.047 1 1224 120 120 LYS H H 6.552 0.010 1 1225 120 120 LYS HA H 4.346 0.006 1 1226 120 120 LYS HB2 H 2.048 0.009 2 1227 120 120 LYS HB3 H 1.822 0.006 2 1228 120 120 LYS HG2 H 1.550 0.006 2 1229 120 120 LYS HG3 H 1.407 0.009 2 1230 120 120 LYS HD2 H 1.690 0.011 1 1231 120 120 LYS HD3 H 1.690 0.011 1 1232 120 120 LYS HE2 H 3.011 0.009 1 1233 120 120 LYS HE3 H 3.011 0.009 1 1234 120 120 LYS C C 175.032 0.100 1 1235 120 120 LYS CA C 55.737 0.051 1 1236 120 120 LYS CB C 32.698 0.045 1 1237 120 120 LYS CG C 25.687 0.017 1 1238 120 120 LYS CD C 28.805 0.124 1 1239 120 120 LYS CE C 42.268 0.158 1 1240 120 120 LYS N N 114.165 0.019 1 1241 121 121 ARG H H 7.608 0.008 1 1242 121 121 ARG HA H 3.562 0.008 1 1243 121 121 ARG HB2 H 2.109 0.012 2 1244 121 121 ARG HB3 H 1.788 0.006 2 1245 121 121 ARG HG2 H 1.567 0.009 2 1246 121 121 ARG HG3 H 1.304 0.013 2 1247 121 121 ARG HD2 H 3.253 0.009 1 1248 121 121 ARG HD3 H 3.253 0.009 1 1249 121 121 ARG HE H 7.241 0.007 1 1250 121 121 ARG C C 175.048 0.100 1 1251 121 121 ARG CA C 58.164 0.075 1 1252 121 121 ARG CB C 26.672 0.079 1 1253 121 121 ARG CG C 27.295 0.069 1 1254 121 121 ARG CD C 43.986 0.020 1 1255 121 121 ARG CZ C 159.609 0.100 1 1256 121 121 ARG N N 116.377 0.047 1 1257 121 121 ARG NE N 85.187 0.020 1 1258 122 122 THR H H 11.293 0.010 1 1259 122 122 THR HA H 4.518 0.009 1 1260 122 122 THR HB H 4.188 0.009 1 1261 122 122 THR HG2 H 1.172 0.006 1 1262 122 122 THR C C 175.283 0.100 1 1263 122 122 THR CA C 62.744 0.047 1 1264 122 122 THR CB C 71.739 0.037 1 1265 122 122 THR CG2 C 22.501 0.063 1 1266 122 122 THR N N 113.874 0.034 1 1267 123 123 VAL H H 8.265 0.008 1 1268 123 123 VAL HA H 4.786 0.004 1 1269 123 123 VAL HB H 2.046 0.006 1 1270 123 123 VAL HG1 H 1.029 0.004 1 1271 123 123 VAL HG2 H 0.480 0.005 1 1272 123 123 VAL C C 174.592 0.100 1 1273 123 123 VAL CA C 60.369 0.052 1 1274 123 123 VAL CB C 37.229 0.072 1 1275 123 123 VAL CG1 C 22.331 0.060 1 1276 123 123 VAL CG2 C 18.836 0.023 1 1277 123 123 VAL N N 118.928 0.066 1 1278 124 124 SER H H 9.127 0.008 1 1279 124 124 SER HA H 5.812 0.008 1 1280 124 124 SER HB2 H 4.124 0.005 2 1281 124 124 SER HB3 H 3.318 0.007 2 1282 124 124 SER C C 175.334 0.100 1 1283 124 124 SER CA C 57.979 0.079 1 1284 124 124 SER CB C 67.321 0.051 1 1285 124 124 SER N N 112.714 0.025 1 1286 125 125 TRP H H 8.887 0.006 1 1287 125 125 TRP HA H 5.627 0.004 1 1288 125 125 TRP HB2 H 2.914 0.006 2 1289 125 125 TRP HB3 H 2.814 0.007 2 1290 125 125 TRP HD1 H 6.195 0.006 1 1291 125 125 TRP HE1 H 6.307 0.006 1 1292 125 125 TRP HE3 H 5.806 0.005 1 1293 125 125 TRP HZ2 H 4.655 0.006 1 1294 125 125 TRP HZ3 H 5.795 0.006 1 1295 125 125 TRP HH2 H 5.880 0.005 1 1296 125 125 TRP C C 178.008 0.100 1 1297 125 125 TRP CA C 55.392 0.014 1 1298 125 125 TRP CB C 29.926 0.037 1 1299 125 125 TRP CD1 C 120.930 0.062 1 1300 125 125 TRP CE3 C 118.824 0.069 1 1301 125 125 TRP CZ2 C 112.127 0.046 1 1302 125 125 TRP CZ3 C 120.072 0.052 1 1303 125 125 TRP CH2 C 122.903 0.093 1 1304 125 125 TRP N N 125.209 0.031 1 1305 125 125 TRP NE1 N 124.700 0.032 1 1306 126 126 SER H H 9.869 0.008 1 1307 126 126 SER HA H 5.432 0.004 1 1308 126 126 SER HB2 H 3.824 0.008 2 1309 126 126 SER HB3 H 3.686 0.009 2 1310 126 126 SER C C 171.577 0.100 1 1311 126 126 SER CA C 58.607 0.089 1 1312 126 126 SER CB C 66.261 0.098 1 1313 126 126 SER N N 119.520 0.025 1 1314 127 127 LEU H H 6.534 0.008 1 1315 127 127 LEU HA H 5.130 0.010 1 1316 127 127 LEU HB2 H 1.785 0.007 2 1317 127 127 LEU HB3 H 1.208 0.008 2 1318 127 127 LEU HG H 1.581 0.010 1 1319 127 127 LEU HD1 H 1.029 0.009 1 1320 127 127 LEU HD2 H 0.691 0.005 1 1321 127 127 LEU C C 176.487 0.100 1 1322 127 127 LEU CA C 52.512 0.047 1 1323 127 127 LEU CB C 43.580 0.025 1 1324 127 127 LEU CG C 27.139 0.091 1 1325 127 127 LEU CD1 C 23.354 0.036 1 1326 127 127 LEU CD2 C 26.718 0.073 1 1327 127 127 LEU N N 113.677 0.074 1 1328 128 128 ASN H H 8.680 0.005 1 1329 128 128 ASN HA H 4.660 0.005 1 1330 128 128 ASN HB2 H 2.842 0.006 2 1331 128 128 ASN HB3 H 2.746 0.006 2 1332 128 128 ASN HD21 H 6.803 0.008 2 1333 128 128 ASN HD22 H 7.580 0.005 2 1334 128 128 ASN C C 175.425 0.100 1 1335 128 128 ASN CA C 55.952 0.087 1 1336 128 128 ASN CB C 39.232 0.053 1 1337 128 128 ASN CG C 176.314 0.016 1 1338 128 128 ASN N N 121.694 0.071 1 1339 128 128 ASN ND2 N 113.022 0.031 1 1340 129 129 ASN H H 10.684 0.028 1 1341 129 129 ASN HA H 4.986 0.008 1 1342 129 129 ASN HB2 H 2.677 0.004 2 1343 129 129 ASN HB3 H 2.594 0.007 2 1344 129 129 ASN HD21 H 6.880 0.008 2 1345 129 129 ASN HD22 H 7.474 0.008 2 1346 129 129 ASN C C 175.767 0.100 1 1347 129 129 ASN CA C 54.061 0.053 1 1348 129 129 ASN CB C 41.171 0.034 1 1349 129 129 ASN CG C 176.675 0.100 1 1350 129 129 ASN N N 118.808 0.078 1 1351 129 129 ASN ND2 N 114.005 0.057 1 1352 130 130 ALA H H 10.346 0.024 1 1353 130 130 ALA HA H 3.556 0.006 1 1354 130 130 ALA HB H 0.698 0.005 1 1355 130 130 ALA C C 172.520 0.100 1 1356 130 130 ALA CA C 52.587 0.057 1 1357 130 130 ALA CB C 16.178 0.048 1 1358 130 130 ALA N N 127.747 0.043 1 1359 131 131 THR H H 7.048 0.011 1 1360 131 131 THR HA H 4.446 0.005 1 1361 131 131 THR HB H 4.170 0.009 1 1362 131 131 THR HG2 H 0.960 0.005 1 1363 131 131 THR C C 173.606 0.100 1 1364 131 131 THR CA C 58.311 0.075 1 1365 131 131 THR CB C 71.614 0.071 1 1366 131 131 THR CG2 C 22.083 0.013 1 1367 131 131 THR N N 105.530 0.026 1 1368 132 132 ALA H H 8.932 0.007 1 1369 132 132 ALA HA H 3.730 0.005 1 1370 132 132 ALA HB H 1.401 0.006 1 1371 132 132 ALA C C 178.759 0.100 1 1372 132 132 ALA CA C 54.238 0.061 1 1373 132 132 ALA CB C 18.371 0.044 1 1374 132 132 ALA N N 121.772 0.041 1 1375 133 133 GLY H H 8.961 0.009 1 1376 133 133 GLY HA2 H 4.261 0.009 2 1377 133 133 GLY HA3 H 3.838 0.006 2 1378 133 133 GLY C C 173.425 0.100 1 1379 133 133 GLY CA C 45.223 0.029 1 1380 133 133 GLY N N 113.923 0.050 1 1381 134 134 GLU H H 7.582 0.008 1 1382 134 134 GLU HA H 3.954 0.007 1 1383 134 134 GLU HB2 H 2.165 0.007 2 1384 134 134 GLU HB3 H 2.090 0.008 2 1385 134 134 GLU HG2 H 2.833 0.011 2 1386 134 134 GLU HG3 H 2.348 0.012 2 1387 134 134 GLU C C 176.144 0.100 1 1388 134 134 GLU CA C 57.261 0.049 1 1389 134 134 GLU CB C 31.079 0.077 1 1390 134 134 GLU CG C 36.101 0.026 1 1391 134 134 GLU N N 123.206 0.039 1 1392 135 135 GLU H H 8.257 0.007 1 1393 135 135 GLU HA H 4.319 0.011 1 1394 135 135 GLU HB2 H 1.922 0.011 1 1395 135 135 GLU HB3 H 1.922 0.011 1 1396 135 135 GLU HG2 H 2.574 0.015 2 1397 135 135 GLU HG3 H 2.142 0.011 2 1398 135 135 GLU C C 175.674 0.100 1 1399 135 135 GLU CA C 55.936 0.071 1 1400 135 135 GLU CB C 28.741 0.048 1 1401 135 135 GLU CG C 34.630 0.027 1 1402 135 135 GLU N N 121.970 0.032 1 1403 136 136 VAL H H 7.217 0.007 1 1404 136 136 VAL HA H 3.692 0.007 1 1405 136 136 VAL HB H 1.037 0.011 1 1406 136 136 VAL HG1 H 0.702 0.004 1 1407 136 136 VAL HG2 H 0.451 0.007 1 1408 136 136 VAL C C 173.701 0.100 1 1409 136 136 VAL CA C 63.687 0.026 1 1410 136 136 VAL CB C 31.940 0.058 1 1411 136 136 VAL CG1 C 22.960 0.031 1 1412 136 136 VAL CG2 C 21.443 0.026 1 1413 136 136 VAL N N 123.620 0.032 1 1414 137 137 SER H H 8.474 0.007 1 1415 137 137 SER HA H 4.893 0.006 1 1416 137 137 SER HB2 H 3.732 0.007 2 1417 137 137 SER HB3 H 3.651 0.006 2 1418 137 137 SER C C 173.718 0.100 1 1419 137 137 SER CA C 57.808 0.044 1 1420 137 137 SER CB C 64.943 0.066 1 1421 137 137 SER N N 118.884 0.062 1 1422 138 138 ILE H H 7.932 0.009 1 1423 138 138 ILE HA H 4.133 0.006 1 1424 138 138 ILE HB H 0.870 0.004 1 1425 138 138 ILE HG12 H 1.160 0.003 2 1426 138 138 ILE HG13 H -0.134 0.007 2 1427 138 138 ILE HG2 H -0.112 0.010 1 1428 138 138 ILE HD1 H -0.210 0.005 1 1429 138 138 ILE C C 176.077 0.100 1 1430 138 138 ILE CA C 61.039 0.030 1 1431 138 138 ILE CB C 38.718 0.051 1 1432 138 138 ILE CG1 C 26.445 0.056 1 1433 138 138 ILE CG2 C 18.068 0.043 1 1434 138 138 ILE CD1 C 13.811 0.018 1 1435 138 138 ILE N N 124.104 0.042 1 1436 139 139 GLY H H 8.505 0.008 1 1437 139 139 GLY HA2 H 4.126 0.007 2 1438 139 139 GLY HA3 H 3.935 0.007 2 1439 139 139 GLY C C 171.871 0.100 1 1440 139 139 GLY CA C 47.216 0.066 1 1441 139 139 GLY N N 115.613 0.046 1 1442 140 140 ALA H H 8.520 0.006 1 1443 140 140 ALA HA H 4.372 0.010 1 1444 140 140 ALA HB H 1.422 0.007 1 1445 140 140 ALA C C 177.939 0.100 1 1446 140 140 ALA CA C 52.665 0.050 1 1447 140 140 ALA CB C 19.190 0.032 1 1448 140 140 ALA N N 128.898 0.027 1 1449 141 141 ASP H H 8.516 0.003 1 1450 141 141 ASP HA H 4.580 0.007 1 1451 141 141 ASP HB2 H 2.619 0.014 1 1452 141 141 ASP HB3 H 2.619 0.014 1 1453 141 141 ASP C C 175.295 0.100 1 1454 141 141 ASP CA C 53.658 0.080 1 1455 141 141 ASP CB C 40.514 0.036 1 1456 141 141 ASP N N 120.771 0.025 1 1457 142 142 ALA H H 7.859 0.007 1 1458 142 142 ALA HA H 4.488 0.008 1 1459 142 142 ALA HB H 1.339 0.005 1 1460 142 142 ALA C C 177.697 0.100 1 1461 142 142 ALA CA C 51.905 0.047 1 1462 142 142 ALA CB C 21.518 0.028 1 1463 142 142 ALA N N 125.510 0.027 1 1464 143 143 THR H H 8.256 0.006 1 1465 143 143 THR HA H 3.700 0.014 1 1466 143 143 THR HB H 3.810 0.012 1 1467 143 143 THR HG2 H 0.626 0.013 1 1468 143 143 THR C C 175.422 0.100 1 1469 143 143 THR CA C 64.609 0.159 1 1470 143 143 THR CB C 69.243 0.139 1 1471 143 143 THR CG2 C 21.268 0.046 1 1472 143 143 THR N N 118.345 0.045 1 1473 144 144 PHE H H 8.717 0.009 1 1474 144 144 PHE HA H 4.318 0.004 1 1475 144 144 PHE HB2 H 3.162 0.006 2 1476 144 144 PHE HB3 H 2.700 0.005 2 1477 144 144 PHE HD1 H 7.173 0.006 3 1478 144 144 PHE HD2 H 7.173 0.006 3 1479 144 144 PHE HE1 H 7.387 0.009 3 1480 144 144 PHE HE2 H 7.387 0.009 3 1481 144 144 PHE HZ H 7.259 0.009 1 1482 144 144 PHE C C 176.217 0.100 1 1483 144 144 PHE CA C 61.381 0.095 1 1484 144 144 PHE CB C 39.462 0.120 1 1485 144 144 PHE CD2 C 131.379 0.036 3 1486 144 144 PHE CE2 C 131.602 0.091 3 1487 144 144 PHE CZ C 130.553 0.018 1 1488 144 144 PHE N N 118.570 0.065 1 1489 145 145 SER H H 8.676 0.011 1 1490 145 145 SER HA H 4.850 0.005 1 1491 145 145 SER C C 176.622 0.100 1 1492 145 145 SER CA C 59.453 0.039 1 1493 145 145 SER CB C 62.390 0.100 1 1494 145 145 SER N N 113.661 0.061 1 1495 146 146 GLY H H 7.458 0.008 1 1496 146 146 GLY HA2 H 5.101 0.009 2 1497 146 146 GLY HA3 H 4.012 0.006 2 1498 146 146 GLY C C 174.279 0.100 1 1499 146 146 GLY CA C 44.879 0.064 1 1500 146 146 GLY N N 109.232 0.027 1 1501 147 147 ARG H H 7.569 0.009 1 1502 147 147 ARG HA H 5.432 0.008 1 1503 147 147 ARG HB2 H 1.814 0.001 2 1504 147 147 ARG HB3 H 1.489 0.012 2 1505 147 147 ARG HG2 H 1.389 0.011 2 1506 147 147 ARG HG3 H 1.170 0.009 2 1507 147 147 ARG HD2 H 2.972 0.016 2 1508 147 147 ARG HD3 H 2.128 0.008 2 1509 147 147 ARG HE H 6.776 0.004 1 1510 147 147 ARG C C 173.815 0.100 1 1511 147 147 ARG CA C 52.273 0.109 1 1512 147 147 ARG CB C 32.740 0.169 1 1513 147 147 ARG CG C 26.014 0.018 1 1514 147 147 ARG CD C 41.795 0.110 1 1515 147 147 ARG CZ C 159.966 0.100 1 1516 147 147 ARG N N 123.018 0.039 1 1517 147 147 ARG NE N 82.776 0.025 1 1518 148 148 TRP H H 8.710 0.009 1 1519 148 148 TRP HA H 4.831 0.002 1 1520 148 148 TRP HB2 H 2.934 0.008 2 1521 148 148 TRP HB3 H 2.380 0.004 2 1522 148 148 TRP HD1 H 7.455 0.006 1 1523 148 148 TRP HE1 H 9.444 0.007 1 1524 148 148 TRP HE3 H 7.174 0.008 1 1525 148 148 TRP HZ2 H 6.870 0.005 1 1526 148 148 TRP HZ3 H 6.832 0.005 1 1527 148 148 TRP HH2 H 6.818 0.006 1 1528 148 148 TRP C C 174.346 0.100 1 1529 148 148 TRP CA C 55.649 0.058 1 1530 148 148 TRP CB C 31.991 0.103 1 1531 148 148 TRP CD1 C 129.615 0.068 1 1532 148 148 TRP CE3 C 121.299 0.094 1 1533 148 148 TRP CZ2 C 112.594 0.012 1 1534 148 148 TRP CZ3 C 119.317 0.177 1 1535 148 148 TRP CH2 C 122.524 0.020 1 1536 148 148 TRP N N 118.416 0.044 1 1537 148 148 TRP NE1 N 129.536 0.027 1 1538 149 149 VAL H H 9.694 0.009 1 1539 149 149 VAL HA H 4.119 0.006 1 1540 149 149 VAL HB H 0.409 0.008 1 1541 149 149 VAL HG1 H 0.605 0.005 1 1542 149 149 VAL HG2 H 0.419 0.008 1 1543 149 149 VAL C C 173.558 0.100 1 1544 149 149 VAL CA C 61.708 0.060 1 1545 149 149 VAL CB C 32.459 0.054 1 1546 149 149 VAL CG1 C 21.728 0.020 1 1547 149 149 VAL CG2 C 19.332 0.052 1 1548 149 149 VAL N N 125.860 0.062 1 1549 150 150 ILE H H 7.745 0.005 1 1550 150 150 ILE HA H 4.834 0.005 1 1551 150 150 ILE HB H 1.035 0.004 1 1552 150 150 ILE HG12 H 0.955 0.006 2 1553 150 150 ILE HG13 H 0.492 0.015 2 1554 150 150 ILE HG2 H 0.103 0.005 1 1555 150 150 ILE HD1 H -0.563 0.006 1 1556 150 150 ILE C C 175.551 0.100 1 1557 150 150 ILE CA C 60.985 0.129 1 1558 150 150 ILE CB C 38.754 0.050 1 1559 150 150 ILE CG1 C 26.893 0.066 1 1560 150 150 ILE CG2 C 16.945 0.015 1 1561 150 150 ILE CD1 C 11.712 0.043 1 1562 150 150 ILE N N 125.094 0.027 1 1563 151 151 GLU H H 8.929 0.006 1 1564 151 151 GLU HA H 4.865 0.007 1 1565 151 151 GLU HB2 H 2.105 0.006 2 1566 151 151 GLU HB3 H 1.940 0.006 2 1567 151 151 GLU HG2 H 2.299 0.010 1 1568 151 151 GLU HG3 H 2.299 0.010 1 1569 151 151 GLU C C 174.295 0.100 1 1570 151 151 GLU CA C 54.687 0.118 1 1571 151 151 GLU CB C 33.871 0.146 1 1572 151 151 GLU CG C 36.058 0.065 1 1573 151 151 GLU N N 126.812 0.042 1 1574 152 152 LYS H H 8.661 0.005 1 1575 152 152 LYS HA H 3.836 0.004 1 1576 152 152 LYS HB2 H 1.712 0.005 2 1577 152 152 LYS HB3 H 1.584 0.010 2 1578 152 152 LYS HG2 H 1.308 0.004 2 1579 152 152 LYS HG3 H 1.190 0.007 2 1580 152 152 LYS HD2 H 1.567 0.005 1 1581 152 152 LYS HD3 H 1.567 0.005 1 1582 152 152 LYS HE2 H 2.959 0.010 1 1583 152 152 LYS HE3 H 2.959 0.010 1 1584 152 152 LYS C C 176.297 0.100 1 1585 152 152 LYS CA C 57.492 0.057 1 1586 152 152 LYS CB C 33.304 0.060 1 1587 152 152 LYS CG C 25.148 0.025 1 1588 152 152 LYS CD C 29.290 0.129 1 1589 152 152 LYS CE C 42.336 0.124 1 1590 152 152 LYS N N 126.748 0.084 1 1591 153 153 VAL H H 7.898 0.004 1 1592 153 153 VAL HA H 4.027 0.012 1 1593 153 153 VAL HB H 1.935 0.005 1 1594 153 153 VAL HG1 H 0.837 0.006 1 1595 153 153 VAL HG2 H 0.773 0.006 1 1596 153 153 VAL CA C 63.513 0.059 1 1597 153 153 VAL CB C 33.396 0.029 1 1598 153 153 VAL CG1 C 21.651 0.010 1 1599 153 153 VAL CG2 C 20.755 0.079 1 1600 153 153 VAL N N 127.356 0.038 1 stop_ save_ save_sugar_chemical_shift_bound_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer _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 1 154 1 NAG H1 H 4.677 0.010 1 2 154 1 NAG H2 H 3.990 0.007 1 3 154 1 NAG H3 H 3.253 0.005 1 4 154 1 NAG H4 H 2.841 0.006 1 5 154 1 NAG H5 H 3.356 0.002 1 6 154 1 NAG H61 H 3.934 0.010 2 7 154 1 NAG H62 H 3.587 0.010 2 8 154 1 NAG HN2 H 7.875 0.007 1 9 154 1 NAG H81 H 1.780 0.012 1 10 154 1 NAG H82 H 1.780 0.012 1 11 154 1 NAG H83 H 1.780 0.012 1 12 155 2 MAG H1 H 4.686 0.002 1 13 155 2 MAG H2 H 3.719 0.006 1 14 155 2 MAG H3 H 3.921 0.011 1 15 155 2 MAG H4 H 3.861 0.010 1 16 155 2 MAG H5 H 3.540 0.006 1 17 155 2 MAG H61 H 3.916 0.001 2 18 155 2 MAG H62 H 3.709 0.007 2 19 155 2 MAG HN2 H 8.539 0.008 1 20 155 2 MAG H81 H 1.759 0.013 1 21 155 2 MAG H82 H 1.759 0.013 1 22 155 2 MAG H83 H 1.759 0.013 1 23 156 3 FUC H1 H 5.313 0.012 1 24 156 3 FUC H2 H 3.459 0.009 1 25 156 3 FUC H3 H 4.161 0.006 1 26 156 3 FUC H4 H 3.878 0.012 1 27 156 3 FUC H5 H 5.054 0.007 1 28 156 3 FUC H61 H 1.058 0.012 1 29 156 3 FUC H62 H 1.058 0.012 1 30 156 3 FUC H63 H 1.058 0.012 1 stop_ save_