data_18596 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a Eosinophil Cationic Protein-trisaccharide heparin mimetic complex ; _BMRB_accession_number 18596 _BMRB_flat_file_name bmr18596.str _Entry_type original _Submission_date 2012-07-17 _Accession_date 2012-07-17 _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 'Garcia Mayoral' 'Maria Flor' . . 2 Canales Angeles . . 3 Diaz Dolores . . 4 'Lopez Prados' Javier . . 5 Moussaoui Mohammed . . 6 'de Paz' 'Jose Luis' . . 7 Angulo Jesus . . 8 Nieto 'Pedro Manuel' . . 9 'Jimenez Barbero' Jesus . . 10 Boix Ester . . 11 Bruix Marta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 795 "13C chemical shifts" 410 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-29 original author . stop_ _Original_release_date 2013-07-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Insights into the glycosaminoglycan-mediated cytotoxic mechanism of eosinophil cationic protein revealed by NMR' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23025322 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Garcia Mayoral' 'Maria Flor' . . 2 Canales Angeles . . 3 Diaz Dolores . . 4 'Lopez Prados' Javier . . 5 Moussaoui Mohammed . . 6 'de Paz' 'Jose Luis' . . 7 Angulo Jesus . . 8 Nieto 'Pedro Manuel' . . 9 'Jimenez Barbero' Jesus . . 10 Boix Ester . . 11 Bruix Marta . . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_volume 8 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 144 _Page_last 151 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Eosinophil Cationic Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Eosinophil Cationic Protein' $Eosinophil_Cationic_Protein 'SUGAR (2-MER)' $SUGAR_(3-MER) 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_Eosinophil_Cationic_Protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Eosinophil_Cationic_Protein _Molecular_mass 15598.974 _Mol_thiol_state 'disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; RPPQFTRAQWFAIQHISLNP PRCTIAMRAINNYRWRCKNQ NTFLRTTFANVVNVCGNQSI RCPHNRTLNNCHRSRFRVPL LHCDLINPGAQNISNCRYAD RPGRRFYVVACDNRDPRDSP RYPVVPVHLDTTI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ARG 2 2 PRO 3 3 PRO 4 4 GLN 5 5 PHE 6 6 THR 7 7 ARG 8 8 ALA 9 9 GLN 10 10 TRP 11 11 PHE 12 12 ALA 13 13 ILE 14 14 GLN 15 15 HIS 16 16 ILE 17 17 SER 18 18 LEU 19 19 ASN 20 20 PRO 21 21 PRO 22 22 ARG 23 23 CYS 24 24 THR 25 25 ILE 26 26 ALA 27 27 MET 28 28 ARG 29 29 ALA 30 30 ILE 31 31 ASN 32 32 ASN 33 33 TYR 34 34 ARG 35 35 TRP 36 36 ARG 37 37 CYS 38 38 LYS 39 39 ASN 40 40 GLN 41 41 ASN 42 42 THR 43 43 PHE 44 44 LEU 45 45 ARG 46 46 THR 47 47 THR 48 48 PHE 49 49 ALA 50 50 ASN 51 51 VAL 52 52 VAL 53 53 ASN 54 54 VAL 55 55 CYS 56 56 GLY 57 57 ASN 58 58 GLN 59 59 SER 60 60 ILE 61 61 ARG 62 62 CYS 63 63 PRO 64 64 HIS 65 65 ASN 66 66 ARG 67 67 THR 68 68 LEU 69 69 ASN 70 70 ASN 71 71 CYS 72 72 HIS 73 73 ARG 74 74 SER 75 75 ARG 76 76 PHE 77 77 ARG 78 78 VAL 79 79 PRO 80 80 LEU 81 81 LEU 82 82 HIS 83 83 CYS 84 84 ASP 85 85 LEU 86 86 ILE 87 87 ASN 88 88 PRO 89 89 GLY 90 90 ALA 91 91 GLN 92 92 ASN 93 93 ILE 94 94 SER 95 95 ASN 96 96 CYS 97 97 ARG 98 98 TYR 99 99 ALA 100 100 ASP 101 101 ARG 102 102 PRO 103 103 GLY 104 104 ARG 105 105 ARG 106 106 PHE 107 107 TYR 108 108 VAL 109 109 VAL 110 110 ALA 111 111 CYS 112 112 ASP 113 113 ASN 114 114 ARG 115 115 ASP 116 116 PRO 117 117 ARG 118 118 ASP 119 119 SER 120 120 PRO 121 121 ARG 122 122 TYR 123 123 PRO 124 124 VAL 125 125 VAL 126 126 PRO 127 127 VAL 128 128 HIS 129 129 LEU 130 130 ASP 131 131 THR 132 132 THR 133 133 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15757 ECP 100.00 134 100.00 100.00 3.42e-90 PDB 1DYT "X-Ray Crystal Structure Of Ecp (Rnase 3) At 1.75 A" 100.00 133 100.00 100.00 3.73e-90 PDB 1H1H "Crystal Structure Of Eosinophil Cationic Protein In Complex With 2',5'-Adp At 2.0 A Resolution Reveals The Details Of The Ribon" 100.00 134 100.00 100.00 3.42e-90 PDB 1QMT "Recombinant Human Eosinophil Cationic Protein" 100.00 134 100.00 100.00 3.42e-90 PDB 2KB5 "Solution Nmr Structure Of Eosinophil Cationic ProteinRNASE 3" 100.00 133 100.00 100.00 3.73e-90 PDB 2LVZ "Solution Structure Of A Eosinophil Cationic Protein-trisaccharide Heparin Mimetic Complex" 100.00 133 100.00 100.00 3.73e-90 PDB 4A2O "Structure Of The Human Eosinophil Cationic Protein In Complex With Sulfate Anions" 100.00 133 100.00 100.00 3.73e-90 PDB 4A2Y "Structure Of The Human Eosinophil Cationic Protein In Complex With Citrate Anions" 100.00 133 100.00 100.00 3.73e-90 PDB 4OWZ "Structure Of Ecp/h15a Mutant" 100.00 134 99.25 99.25 3.03e-89 PDB 4OXB "Structure Of Ecp With Sulphate Anions At 1.50 Angstroms" 100.00 134 100.00 100.00 3.42e-90 PDB 4OXF "Structure Of Ecp In Complex With Citrate Ions At 1.50 Angstroms" 100.00 134 100.00 100.00 3.42e-90 EMBL CAA33251 "unnamed protein product [Homo sapiens]" 100.00 160 100.00 100.00 5.57e-91 EMBL CAA34545 "unnamed protein product [Homo sapiens]" 100.00 160 100.00 100.00 5.57e-91 EMBL CAA39462 "eosinophil cationic protein [Homo sapiens]" 100.00 160 100.00 100.00 5.57e-91 GB AAA50283 "eosinophil cationic protein [Homo sapiens]" 100.00 160 100.00 100.00 5.57e-91 GB AAC50143 "eosinophil cationic protein [Gorilla gorilla]" 100.00 160 97.74 98.50 6.86e-89 GB AAC50150 "eosinophil cationic protein [Pan troglodytes]" 100.00 160 97.74 98.50 4.89e-89 GB AAG09050 "eosinophil cationic protein [Pan troglodytes]" 100.00 160 97.74 98.50 2.51e-89 GB AAG09051 "eosinophil cationic protein [Pan troglodytes]" 100.00 160 97.74 98.50 2.51e-89 REF NP_002926 "eosinophil cationic protein precursor [Homo sapiens]" 100.00 160 99.25 99.25 2.65e-90 REF XP_004054906 "PREDICTED: eosinophil cationic protein isoform 1 [Gorilla gorilla gorilla]" 100.00 160 97.74 98.50 6.86e-89 REF XP_004054907 "PREDICTED: eosinophil cationic protein isoform 2 [Gorilla gorilla gorilla]" 100.00 160 97.74 98.50 6.86e-89 SP P12724 "RecName: Full=Eosinophil cationic protein; Short=ECP; AltName: Full=Ribonuclease 3; Short=RNase 3; Flags: Precursor" 100.00 160 99.25 99.25 2.65e-90 SP P47778 "RecName: Full=Eosinophil cationic protein; Short=ECP; AltName: Full=Ribonuclease 3; Short=RNase 3; Flags: Precursor" 100.00 160 97.74 98.50 6.86e-89 SP P47780 "RecName: Full=Eosinophil cationic protein; Short=ECP; AltName: Full=Ribonuclease 3; Short=RNase 3; Flags: Precursor" 100.00 160 97.74 98.50 2.51e-89 TPE CDG31917 "TPA: ribonuclease A F1 [Homo sapiens]" 100.00 160 100.00 100.00 5.57e-91 TPE CDG31938 "TPA: ribonuclease A F1 [Gorilla gorilla]" 100.00 160 97.74 98.50 6.86e-89 stop_ save_ save_SUGAR_(3-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class carbohydrate _Name_common SUGAR_(3-MER) _Molecular_mass 595.473 _Mol_thiol_state . _Details . _Residue_count 3 _Mol_residue_sequence XXX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LVZ 2 2 IDS 3 3 SGN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_LVZ _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common 'propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside' _BMRB_code LVZ _PDB_code LVZ _Standard_residue_derivative . _Molecular_mass 381.377 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C19 C19 C . 0 . ? C2 C2 C . 0 . ? C29 C29 C . 0 . ? C3 C3 C . 0 . ? C39 C39 C . 0 . ? C49 C49 C . 0 . ? C59 C59 C . 0 . ? C69 C69 C . 0 . ? H1 H1 H . 0 . ? H19 H19 H . 0 . ? H2 H2 H . 0 . ? H29 H29 H . 0 . ? H2A H2A H . 0 . ? H2B H2B H . 0 . ? H3 H3 H . 0 . ? H39 H39 H . 0 . ? H3A H3A H . 0 . ? H3B H3B H . 0 . ? H49 H49 H . 0 . ? H59 H59 H . 0 . ? H69 H69 H . 0 . ? H69A H69A H . 0 . ? HN9 HN9 H . 0 . ? HO1S HO1S H . 0 . ? HO39 HO39 H . 0 . ? HO49 HO49 H . 0 . ? HO5S HO5S H . 0 . ? N9 N9 N . 0 . ? O1S O1S O . 0 . ? O2 O2 O . 0 . ? O2S O2S O . 0 . ? O39 O39 O . 0 . ? O3S O3S O . 0 . ? O49 O49 O . 0 . ? O4S O4S O . 0 . ? O59 O59 O . 0 . ? O5S O5S O . 0 . ? O69 O69 O . 0 . ? O6S O6S O . 0 . ? S19 S19 S . 0 . ? S29 S29 S . 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 C2 C1 ? ? SING C1 C3 ? ? SING C1 O2 ? ? SING C1 H1 ? ? SING H2A C2 ? ? SING H2 C2 ? ? SING C2 H2B ? ? SING O2 C19 ? ? SING H3B C3 ? ? SING H3A C3 ? ? SING C3 H3 ? ? SING HN9 N9 ? ? SING C29 N9 ? ? SING N9 S19 ? ? SING O59 C19 ? ? SING C19 H19 ? ? SING C19 C29 ? ? DOUB O2S S19 ? ? DOUB S19 O3S ? ? SING S19 O1S ? ? SING O1S HO1S ? ? SING C39 C29 ? ? SING C29 H29 ? ? DOUB O4S S29 ? ? DOUB O6S S29 ? ? SING O69 S29 ? ? SING S29 O5S ? ? SING C49 C39 ? ? SING H39 C39 ? ? SING C39 O39 ? ? SING HO39 O39 ? ? SING C59 C49 ? ? SING O49 C49 ? ? SING C49 H49 ? ? SING O49 HO49 ? ? SING C69 C59 ? ? SING H59 C59 ? ? SING C59 O59 ? ? SING O5S HO5S ? ? SING O69 C69 ? ? SING H69 C69 ? ? SING C69 H69A ? ? stop_ save_ save_chem_comp_SGN _Saveframe_category polymer_residue _Mol_type SACCHARIDE _Name_common N,O6-DISULFO-GLUCOSAMINE _BMRB_code SGN _PDB_code SGN _Standard_residue_derivative . _Molecular_mass 339.298 _Mol_paramagnetic . _Details . 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 . ? 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 . ? HN HN H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HOS3 HOS3 H . 0 . ? HOS6 HOS6 H . 0 . ? N N N . 0 . ? O1 O1 O . 0 . ? O1S O1S O . 0 . ? O2S O2S O . 0 . ? O3 O3 O . 0 . ? O3S O3S O . 0 . ? O4 O4 O . 0 . ? O4S O4S O . 0 . ? O5 O5 O . 0 . ? O5S O5S O . 0 . ? O6 O6 O . 0 . ? O6S O6S O . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 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 N ? ? 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 N S1 ? ? SING N HN ? ? SING O1 HO1 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 S2 ? ? DOUB S1 O1S ? ? DOUB S1 O2S ? ? SING S1 O3S ? ? SING O3S HOS3 ? ? DOUB S2 O4S ? ? DOUB S2 O5S ? ? SING S2 O6S ? ? SING O6S HOS6 ? ? stop_ save_ save_chem_comp_IDS _Saveframe_category polymer_residue _Mol_type SACCHARIDE _Name_common '2-O-sulfo-alpha-L-idopyranuronic acid' _BMRB_code IDS _PDB_code IDS _Standard_residue_derivative . _Molecular_mass 274.203 _Mol_paramagnetic . _Details . 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 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? HOS3 HOS3 H . 0 . ? O1 O1 O . 0 . ? O1S O1S O . 0 . ? O2 O2 O . 0 . ? O2S O2S O . 0 . ? O3 O3 O . 0 . ? O3S O3S O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O61 O61 O . 0 . ? O62 O62 O . 0 . ? S S S . 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 ? ? DOUB C6 O61 ? ? SING C6 O62 ? ? SING O1 HO1 ? ? SING O2 S ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O62 HO6 ? ? DOUB S O1S ? ? DOUB S O2S ? ? SING S O3S ? ? SING O3S HOS3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Eosinophil_Cationic_Protein Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Eosinophil_Cationic_Protein 'recombinant technology' . . . . pET11c $SUGAR_(3-MER) '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 $Eosinophil_Cationic_Protein 0.5 mM '[U-13C; U-15N]' $SUGAR_(3-MER) 0.5 mM 'natural abundance' 'potassium phosphate' 100 mM 'natural abundance' 'potassium chloride' 300 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 4.0 . pH pressure 1 . atm 'ionic strength' 0.3 . M 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 . . . 1.0 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25145 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10133 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' 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 'Eosinophil Cationic Protein' _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 ARG HA H 3.67 0.01 1 2 1 1 ARG HB2 H 1.54 0.01 2 3 1 1 ARG HB3 H 1.36 0.01 2 4 1 1 ARG HG2 H 1.54 0.01 2 5 1 1 ARG HG3 H 0.79 0.01 2 6 1 1 ARG HD2 H 3.12 0.01 2 7 1 1 ARG CA C 53.7 0.1 1 8 1 1 ARG CB C 31.2 0.1 1 9 1 1 ARG CG C 26.1 0.1 1 10 1 1 ARG CD C 43.4 0.1 1 11 2 2 PRO HA H 4.51 0.01 1 12 2 2 PRO HB2 H 2.21 0.01 2 13 2 2 PRO HB3 H 1.43 0.01 2 14 2 2 PRO HG2 H 1.48 0.01 2 15 2 2 PRO HG3 H 1.11 0.01 2 16 2 2 PRO HD2 H 2.58 0.01 2 17 2 2 PRO HD3 H 1.89 0.01 2 18 2 2 PRO CA C 61.0 0.1 1 19 2 2 PRO CB C 31.1 0.1 1 20 2 2 PRO CG C 28.2 0.1 1 21 2 2 PRO CD C 50.0 0.1 1 22 3 3 PRO HA H 4.18 0.01 1 23 3 3 PRO HB2 H 2.22 0.01 2 24 3 3 PRO HB3 H 1.80 0.01 2 25 3 3 PRO HG2 H 1.97 0.01 2 26 3 3 PRO HG3 H 1.92 0.01 2 27 3 3 PRO HD2 H 3.78 0.01 2 28 3 3 PRO HD3 H 3.73 0.01 2 29 3 3 PRO CG C 27.4 0.1 1 30 3 3 PRO CD C 50.6 0.1 1 31 4 4 GLN H H 9.04 0.01 1 32 4 4 GLN HA H 4.09 0.01 1 33 4 4 GLN HB2 H 1.80 0.01 2 34 4 4 GLN HB3 H 1.65 0.01 2 35 4 4 GLN HG2 H 1.70 0.01 2 36 4 4 GLN HG3 H 0.92 0.01 2 37 4 4 GLN HE21 H 7.25 0.01 2 38 4 4 GLN HE22 H 6.93 0.01 2 39 4 4 GLN CA C 56.8 0.1 1 40 4 4 GLN CB C 27.0 0.1 1 41 4 4 GLN CG C 31.8 0.1 1 42 4 4 GLN N N 116.8 0.1 1 43 4 4 GLN NE2 N 111.8 0.1 1 44 5 5 PHE H H 7.68 0.01 1 45 5 5 PHE HA H 5.51 0.01 1 46 5 5 PHE HB2 H 3.53 0.01 2 47 5 5 PHE HB3 H 2.60 0.01 2 48 5 5 PHE HD1 H 6.92 0.01 1 49 5 5 PHE HD2 H 6.92 0.01 1 50 5 5 PHE HE1 H 7.22 0.01 1 51 5 5 PHE HE2 H 7.22 0.01 1 52 5 5 PHE CA C 55.4 0.1 1 53 5 5 PHE CB C 42.3 0.1 1 54 5 5 PHE N N 120.6 0.1 1 55 6 6 THR H H 8.79 0.01 1 56 6 6 THR HA H 4.50 0.01 1 57 6 6 THR HB H 4.99 0.01 1 58 6 6 THR HG2 H 1.15 0.01 1 59 6 6 THR CA C 60.8 0.1 1 60 6 6 THR CB C 69.6 0.1 1 61 6 6 THR CG2 C 22.5 0.1 1 62 6 6 THR N N 112.6 0.1 1 63 7 7 ARG H H 9.01 0.01 1 64 7 7 ARG HA H 4.15 0.01 1 65 7 7 ARG HB2 H 2.02 0.01 2 66 7 7 ARG HG2 H 2.09 0.01 2 67 7 7 ARG HG3 H 1.87 0.01 2 68 7 7 ARG HD2 H 3.38 0.01 2 69 7 7 ARG HE H 7.36 0.01 1 70 7 7 ARG CA C 61.4 0.1 1 71 7 7 ARG CB C 30.7 0.1 1 72 7 7 ARG CG C 28.1 0.1 1 73 7 7 ARG CD C 44.1 0.1 1 74 7 7 ARG N N 120.3 0.1 1 75 8 8 ALA H H 10.17 0.01 1 76 8 8 ALA HA H 4.94 0.01 1 77 8 8 ALA HB H 1.68 0.01 1 78 8 8 ALA CA C 55.2 0.1 1 79 8 8 ALA CB C 18.9 0.1 1 80 8 8 ALA N N 125.4 0.1 1 81 9 9 GLN H H 8.37 0.01 1 82 9 9 GLN HA H 4.14 0.01 1 83 9 9 GLN HB2 H 2.57 0.01 2 84 9 9 GLN HB3 H 1.99 0.01 2 85 9 9 GLN HG2 H 2.69 0.01 2 86 9 9 GLN HG3 H 2.54 0.01 2 87 9 9 GLN HE21 H 7.54 0.01 2 88 9 9 GLN HE22 H 6.71 0.01 2 89 9 9 GLN CA C 58.4 0.1 1 90 9 9 GLN CB C 28.5 0.1 1 91 9 9 GLN CG C 34.6 0.1 1 92 9 9 GLN N N 118.6 0.1 1 93 9 9 GLN NE2 N 109.3 0.1 1 94 10 10 TRP H H 8.85 0.01 1 95 10 10 TRP HA H 4.72 0.01 1 96 10 10 TRP HB2 H 3.52 0.01 2 97 10 10 TRP HB3 H 3.19 0.01 2 98 10 10 TRP HD1 H 7.48 0.01 1 99 10 10 TRP HE1 H 9.96 0.01 1 100 10 10 TRP HE3 H 7.24 0.01 1 101 10 10 TRP HZ2 H 7.50 0.01 1 102 10 10 TRP HZ3 H 6.61 0.01 1 103 10 10 TRP HH2 H 7.04 0.01 1 104 10 10 TRP CA C 58.1 0.1 1 105 10 10 TRP CB C 31.6 0.1 1 106 10 10 TRP N N 121.2 0.1 1 107 10 10 TRP NE1 N 129.9 0.1 1 108 11 11 PHE H H 8.69 0.01 1 109 11 11 PHE HA H 4.16 0.01 1 110 11 11 PHE HB2 H 3.67 0.01 2 111 11 11 PHE HB3 H 3.13 0.01 2 112 11 11 PHE HD1 H 7.13 0.01 1 113 11 11 PHE HD2 H 7.13 0.01 1 114 11 11 PHE HE1 H 6.86 0.01 1 115 11 11 PHE HE2 H 6.86 0.01 1 116 11 11 PHE HZ H 6.68 0.01 1 117 11 11 PHE CA C 61.7 0.1 1 118 11 11 PHE CB C 38.7 0.1 1 119 11 11 PHE N N 121.1 0.1 1 120 12 12 ALA H H 8.36 0.01 1 121 12 12 ALA HA H 3.85 0.01 1 122 12 12 ALA HB H 1.62 0.01 1 123 12 12 ALA CA C 55.5 0.1 1 124 12 12 ALA CB C 18.1 0.1 1 125 12 12 ALA N N 122.6 0.1 1 126 13 13 ILE H H 7.88 0.01 1 127 13 13 ILE HA H 3.55 0.01 1 128 13 13 ILE HB H 1.46 0.01 1 129 13 13 ILE HG12 H 1.52 0.01 2 130 13 13 ILE HG13 H 0.95 0.01 2 131 13 13 ILE HG2 H 0.61 0.01 1 132 13 13 ILE HD1 H 0.28 0.01 1 133 13 13 ILE CA C 64.7 0.1 1 134 13 13 ILE CB C 38.4 0.1 1 135 13 13 ILE CG1 C 29.9 0.1 1 136 13 13 ILE CG2 C 16.9 0.1 1 137 13 13 ILE CD1 C 13.2 0.1 1 138 13 13 ILE N N 118.2 0.1 1 139 14 14 GLN H H 7.20 0.01 1 140 14 14 GLN HA H 3.46 0.01 1 141 14 14 GLN HB2 H 0.68 0.01 2 142 14 14 GLN HG2 H 1.02 0.01 2 143 14 14 GLN HG3 H 0.58 0.01 2 144 14 14 GLN HE22 H 5.27 0.01 2 145 14 14 GLN CA C 57.8 0.1 1 146 14 14 GLN CB C 31.4 0.1 1 147 14 14 GLN CG C 35.1 0.1 1 148 14 14 GLN N N 111.2 0.1 1 149 15 15 HIS H H 7.88 0.01 1 150 15 15 HIS HA H 5.21 0.01 1 151 15 15 HIS HB2 H 2.66 0.01 2 152 15 15 HIS HB3 H 1.80 0.01 2 153 15 15 HIS HD2 H 6.69 0.01 1 154 15 15 HIS CA C 54.2 0.1 1 155 15 15 HIS CB C 29.8 0.1 1 156 15 15 HIS N N 105.7 0.1 1 157 16 16 ILE H H 8.31 0.01 1 158 16 16 ILE HA H 4.93 0.01 1 159 16 16 ILE HB H 2.31 0.01 1 160 16 16 ILE HG12 H 1.46 0.01 2 161 16 16 ILE HG13 H 1.11 0.01 2 162 16 16 ILE HG2 H 0.98 0.01 1 163 16 16 ILE HD1 H 0.97 0.01 1 164 16 16 ILE CA C 59.6 0.1 1 165 16 16 ILE CB C 37.6 0.1 1 166 16 16 ILE CG1 C 27.0 0.1 1 167 16 16 ILE CG2 C 17.6 0.1 1 168 16 16 ILE CD1 C 13.0 0.1 1 169 16 16 ILE N N 121.8 0.1 1 170 17 17 SER H H 7.90 0.01 1 171 17 17 SER HA H 4.38 0.01 1 172 17 17 SER HB2 H 3.73 0.01 2 173 17 17 SER HB3 H 3.11 0.01 2 174 17 17 SER CA C 57.8 0.1 1 175 17 17 SER CB C 64.1 0.1 1 176 17 17 SER N N 120.7 0.1 1 177 18 18 LEU H H 8.66 0.01 1 178 18 18 LEU HA H 3.88 0.01 1 179 18 18 LEU HB2 H 1.56 0.01 2 180 18 18 LEU HB3 H 1.56 0.01 2 181 18 18 LEU HG H 1.57 0.01 1 182 18 18 LEU HD1 H 0.79 0.01 2 183 18 18 LEU CA C 58.7 0.1 1 184 18 18 LEU CB C 43.0 0.1 1 185 18 18 LEU CG C 27.0 0.1 1 186 18 18 LEU CD1 C 24.1 0.1 2 187 18 18 LEU N N 128.2 0.1 1 188 19 19 ASN H H 8.47 0.01 1 189 19 19 ASN HA H 5.05 0.01 1 190 19 19 ASN HB2 H 2.57 0.01 2 191 19 19 ASN HB3 H 2.42 0.01 2 192 19 19 ASN HD21 H 7.70 0.01 2 193 19 19 ASN HD22 H 6.87 0.01 2 194 19 19 ASN CA C 51.1 0.1 1 195 19 19 ASN CB C 39.9 0.1 1 196 19 19 ASN N N 115.6 0.1 1 197 19 19 ASN ND2 N 114.8 0.1 1 198 20 20 PRO HA H 4.24 0.01 1 199 20 20 PRO HB2 H 1.63 0.01 2 200 20 20 PRO HB3 H 1.42 0.01 2 201 20 20 PRO HG2 H 1.84 0.01 2 202 20 20 PRO HG3 H 1.38 0.01 2 203 20 20 PRO HD2 H 3.35 0.01 2 204 20 20 PRO HD3 H 3.35 0.01 2 205 20 20 PRO CA C 61.7 0.1 1 206 20 20 PRO CB C 29.6 0.1 1 207 20 20 PRO CG C 26.8 0.1 1 208 20 20 PRO CD C 49.4 0.1 1 209 21 21 PRO HA H 4.57 0.01 1 210 21 21 PRO HB2 H 2.21 0.01 2 211 21 21 PRO HB3 H 2.00 0.01 2 212 21 21 PRO HG2 H 1.95 0.01 2 213 21 21 PRO HG3 H 1.44 0.01 2 214 21 21 PRO HD2 H 3.50 0.01 2 215 21 21 PRO HD3 H 3.14 0.01 2 216 21 21 PRO CA C 61.6 0.1 1 217 21 21 PRO CB C 32.3 0.1 1 218 21 21 PRO CG C 26.0 0.1 1 219 21 21 PRO CD C 49.3 0.1 1 220 22 22 ARG H H 7.81 0.01 1 221 22 22 ARG HA H 4.17 0.01 1 222 22 22 ARG HB2 H 1.98 0.01 2 223 22 22 ARG HG2 H 1.81 0.01 2 224 22 22 ARG HG3 H 1.70 0.01 2 225 22 22 ARG HD2 H 3.33 0.01 2 226 22 22 ARG HD3 H 3.31 0.01 2 227 22 22 ARG HE H 7.35 0.01 1 228 22 22 ARG CA C 56.2 0.1 1 229 22 22 ARG CB C 30.0 0.1 1 230 22 22 ARG CG C 27.4 0.1 1 231 22 22 ARG CD C 43.2 0.1 1 232 22 22 ARG N N 112.0 0.1 1 233 22 22 ARG NE N 84.8 0.1 1 234 23 23 CYS H H 11.07 0.01 1 235 23 23 CYS HA H 3.92 0.01 1 236 23 23 CYS HB2 H 3.09 0.01 2 237 23 23 CYS HB3 H 2.22 0.01 2 238 23 23 CYS CA C 62.8 0.1 1 239 23 23 CYS CB C 42.6 0.1 1 240 23 23 CYS N N 123.4 0.1 1 241 24 24 THR H H 9.94 0.01 1 242 24 24 THR HA H 3.93 0.01 1 243 24 24 THR HB H 4.10 0.01 1 244 24 24 THR HG2 H 1.46 0.01 1 245 24 24 THR CA C 67.7 0.1 1 246 24 24 THR CB C 69.8 0.1 1 247 24 24 THR CG2 C 23.5 0.1 1 248 24 24 THR N N 117.5 0.1 1 249 25 25 ILE H H 7.33 0.01 1 250 25 25 ILE HA H 3.86 0.01 1 251 25 25 ILE HB H 1.93 0.01 1 252 25 25 ILE HG12 H 1.54 0.01 2 253 25 25 ILE HG13 H 1.21 0.01 2 254 25 25 ILE HG2 H 0.87 0.01 1 255 25 25 ILE HD1 H 0.88 0.01 1 256 25 25 ILE CA C 63.1 0.1 1 257 25 25 ILE CB C 38.0 0.1 1 258 25 25 ILE CG1 C 27.9 0.1 1 259 25 25 ILE CG2 C 17.2 0.1 1 260 25 25 ILE CD1 C 11.9 0.1 1 261 25 25 ILE N N 118.6 0.1 1 262 26 26 ALA H H 8.84 0.01 1 263 26 26 ALA HA H 3.68 0.01 1 264 26 26 ALA HB H 0.90 0.01 1 265 26 26 ALA CA C 54.8 0.1 1 266 26 26 ALA CB C 18.9 0.1 1 267 26 26 ALA N N 124.5 0.1 1 268 27 27 MET H H 8.45 0.01 1 269 27 27 MET HA H 4.47 0.01 1 270 27 27 MET HB2 H 2.13 0.01 2 271 27 27 MET HB3 H 0.28 0.01 2 272 27 27 MET HG2 H 1.58 0.01 2 273 27 27 MET HG3 H 1.53 0.01 2 274 27 27 MET HE H 1.50 0.01 1 275 27 27 MET CA C 54.0 0.1 1 276 27 27 MET CB C 29.7 0.1 1 277 27 27 MET CG C 30.0 0.1 1 278 27 27 MET CE C 14.1 0.1 1 279 27 27 MET N N 109.5 0.1 1 280 28 28 ARG H H 7.48 0.01 1 281 28 28 ARG HA H 4.19 0.01 1 282 28 28 ARG HB2 H 1.95 0.01 2 283 28 28 ARG HB3 H 1.90 0.01 2 284 28 28 ARG HG2 H 1.98 0.01 2 285 28 28 ARG HG3 H 1.82 0.01 2 286 28 28 ARG HD2 H 3.30 0.01 2 287 28 28 ARG HD3 H 3.27 0.01 2 288 28 28 ARG HE H 7.29 0.01 1 289 28 28 ARG CA C 59.4 0.1 1 290 28 28 ARG CB C 29.4 0.1 1 291 28 28 ARG CG C 27.4 0.1 1 292 28 28 ARG CD C 43.4 0.1 1 293 28 28 ARG N N 120.8 0.1 1 294 28 28 ARG NE N 84.4 0.1 1 295 29 29 ALA H H 7.34 0.01 1 296 29 29 ALA HA H 4.12 0.01 1 297 29 29 ALA HB H 1.49 0.01 1 298 29 29 ALA CA C 54.5 0.1 1 299 29 29 ALA CB C 18.7 0.1 1 300 29 29 ALA N N 117.5 0.1 1 301 30 30 ILE H H 6.75 0.01 1 302 30 30 ILE HA H 3.92 0.01 1 303 30 30 ILE HB H 1.69 0.01 1 304 30 30 ILE HG12 H 1.52 0.01 2 305 30 30 ILE HG13 H 0.69 0.01 2 306 30 30 ILE HG2 H 0.77 0.01 1 307 30 30 ILE HD1 H 0.81 0.01 1 308 30 30 ILE CA C 63.8 0.1 1 309 30 30 ILE CB C 40.1 0.1 1 310 30 30 ILE CG1 C 29.4 0.1 1 311 30 30 ILE CG2 C 17.9 0.1 1 312 30 30 ILE CD1 C 15.5 0.1 1 313 30 30 ILE N N 114.0 0.1 1 314 31 31 ASN H H 8.49 0.01 1 315 31 31 ASN HA H 4.54 0.01 1 316 31 31 ASN HB2 H 2.89 0.01 2 317 31 31 ASN HB3 H 2.57 0.01 2 318 31 31 ASN HD21 H 8.98 0.01 2 319 31 31 ASN HD22 H 7.69 0.01 2 320 31 31 ASN CA C 55.2 0.1 1 321 31 31 ASN CB C 37.7 0.1 1 322 31 31 ASN N N 117.3 0.1 1 323 31 31 ASN ND2 N 114.3 0.1 1 324 32 32 ASN H H 7.97 0.01 1 325 32 32 ASN HA H 4.43 0.01 1 326 32 32 ASN HB2 H 2.57 0.01 2 327 32 32 ASN HB3 H 2.37 0.01 2 328 32 32 ASN HD21 H 6.96 0.01 2 329 32 32 ASN HD22 H 6.72 0.01 2 330 32 32 ASN CA C 55.3 0.1 1 331 32 32 ASN CB C 38.6 0.1 1 332 32 32 ASN N N 117.4 0.1 1 333 32 32 ASN ND2 N 110.8 0.1 1 334 33 33 TYR H H 7.55 0.01 1 335 33 33 TYR HA H 4.63 0.01 1 336 33 33 TYR HB2 H 3.49 0.01 2 337 33 33 TYR HB3 H 3.11 0.01 2 338 33 33 TYR HD1 H 7.03 0.01 1 339 33 33 TYR HD2 H 7.03 0.01 1 340 33 33 TYR HE1 H 6.93 0.01 1 341 33 33 TYR HE2 H 6.93 0.01 1 342 33 33 TYR CA C 58.9 0.1 1 343 33 33 TYR CB C 40.0 0.1 1 344 33 33 TYR N N 115.2 0.1 1 345 34 34 ARG H H 7.82 0.01 1 346 34 34 ARG HA H 4.65 0.01 1 347 34 34 ARG HB2 H 2.40 0.01 2 348 34 34 ARG HB3 H 1.88 0.01 2 349 34 34 ARG HG2 H 1.99 0.01 2 350 34 34 ARG HG3 H 1.92 0.01 2 351 34 34 ARG HD2 H 3.57 0.01 2 352 34 34 ARG HE H 7.43 0.01 1 353 34 34 ARG CA C 55.4 0.1 1 354 34 34 ARG CB C 35.0 0.1 1 355 34 34 ARG CG C 28.3 0.1 1 356 34 34 ARG CD C 43.7 0.1 1 357 34 34 ARG N N 118.6 0.1 1 358 35 35 TRP H H 8.20 0.01 1 359 35 35 TRP HA H 4.71 0.01 1 360 35 35 TRP HB2 H 3.42 0.01 2 361 35 35 TRP HD1 H 7.34 0.01 1 362 35 35 TRP HE1 H 10.14 0.01 1 363 35 35 TRP HE3 H 7.73 0.01 1 364 35 35 TRP HZ2 H 7.53 0.01 1 365 35 35 TRP HZ3 H 7.20 0.01 1 366 35 35 TRP HH2 H 7.27 0.01 1 367 35 35 TRP CA C 58.1 0.1 1 368 35 35 TRP CB C 29.3 0.1 1 369 35 35 TRP CD1 C 127.3 0.1 1 370 35 35 TRP CE3 C 121.1 0.1 1 371 35 35 TRP CZ2 C 114.8 0.1 1 372 35 35 TRP CZ3 C 121.6 0.1 1 373 35 35 TRP N N 116.9 0.1 1 374 35 35 TRP NE1 N 129.0 0.1 1 375 36 36 ARG H H 7.63 0.01 1 376 36 36 ARG HA H 4.51 0.01 1 377 36 36 ARG HB2 H 1.69 0.01 2 378 36 36 ARG HB3 H 1.65 0.01 2 379 36 36 ARG HG2 H 1.41 0.01 2 380 36 36 ARG HG3 H 1.33 0.01 2 381 36 36 ARG HD2 H 3.10 0.01 2 382 36 36 ARG HE H 7.09 0.01 1 383 36 36 ARG CA C 54.0 0.1 1 384 36 36 ARG CB C 33.1 0.1 1 385 36 36 ARG CG C 26.6 0.1 1 386 36 36 ARG CD C 43.3 0.1 1 387 36 36 ARG N N 116.5 0.1 1 388 36 36 ARG NE N 84.9 0.1 1 389 37 37 CYS H H 9.14 0.01 1 390 37 37 CYS HA H 3.77 0.01 1 391 37 37 CYS HB2 H 3.70 0.01 2 392 37 37 CYS HB3 H 2.79 0.01 2 393 37 37 CYS CA C 55.2 0.1 1 394 37 37 CYS CB C 42.3 0.1 1 395 37 37 CYS N N 121.5 0.1 1 396 38 38 LYS H H 8.89 0.01 1 397 38 38 LYS HA H 4.21 0.01 1 398 38 38 LYS HB2 H 1.84 0.01 2 399 38 38 LYS HB3 H 1.75 0.01 2 400 38 38 LYS HG2 H 1.46 0.01 2 401 38 38 LYS HG3 H 1.42 0.01 2 402 38 38 LYS HD2 H 1.70 0.01 2 403 38 38 LYS HE2 H 3.01 0.01 2 404 38 38 LYS CB C 33.3 0.1 1 405 38 38 LYS CG C 24.8 0.1 1 406 38 38 LYS CD C 29.2 0.1 1 407 38 38 LYS CE C 42.3 0.1 1 408 38 38 LYS N N 124.7 0.1 1 409 39 39 ASN H H 9.43 0.01 1 410 39 39 ASN HA H 4.47 0.01 1 411 39 39 ASN HB2 H 3.03 0.01 2 412 39 39 ASN HB3 H 2.97 0.01 2 413 39 39 ASN HD21 H 7.72 0.01 2 414 39 39 ASN HD22 H 7.03 0.01 2 415 39 39 ASN CA C 57.2 0.1 1 416 39 39 ASN CB C 38.7 0.1 1 417 39 39 ASN N N 128.2 0.1 1 418 39 39 ASN ND2 N 112.8 0.1 1 419 40 40 GLN H H 7.90 0.01 1 420 40 40 GLN HA H 5.37 0.01 1 421 40 40 GLN HB2 H 2.43 0.01 2 422 40 40 GLN HB3 H 2.04 0.01 2 423 40 40 GLN HG2 H 2.61 0.01 2 424 40 40 GLN HG3 H 2.43 0.01 2 425 40 40 GLN HE21 H 7.52 0.01 2 426 40 40 GLN HE22 H 6.90 0.01 2 427 40 40 GLN CA C 54.3 0.1 1 428 40 40 GLN CB C 33.1 0.1 1 429 40 40 GLN CG C 32.9 0.1 1 430 40 40 GLN N N 112.8 0.1 1 431 40 40 GLN NE2 N 112.3 0.1 1 432 41 41 ASN H H 7.92 0.01 1 433 41 41 ASN HA H 5.00 0.01 1 434 41 41 ASN HB2 H 2.31 0.01 2 435 41 41 ASN HB3 H 2.04 0.01 2 436 41 41 ASN HD22 H 7.11 0.01 2 437 41 41 ASN CA C 54.5 0.1 1 438 41 41 ASN CB C 44.5 0.1 1 439 41 41 ASN N N 112.3 0.1 1 440 42 42 THR H H 7.86 0.01 1 441 42 42 THR HA H 4.88 0.01 1 442 42 42 THR HB H 3.79 0.01 1 443 42 42 THR HG2 H 1.02 0.01 1 444 42 42 THR CA C 62.2 0.1 1 445 42 42 THR CB C 70.5 0.1 1 446 42 42 THR CG2 C 23.5 0.1 1 447 42 42 THR N N 120.6 0.1 1 448 43 43 PHE H H 9.51 0.01 1 449 43 43 PHE HA H 4.34 0.01 1 450 43 43 PHE HB2 H 2.99 0.01 2 451 43 43 PHE HB3 H 2.58 0.01 2 452 43 43 PHE HD1 H 6.80 0.01 1 453 43 43 PHE HD2 H 6.80 0.01 1 454 43 43 PHE HE1 H 7.05 0.01 1 455 43 43 PHE HE2 H 7.05 0.01 1 456 43 43 PHE HZ H 6.79 0.01 1 457 43 43 PHE CA C 57.6 0.1 1 458 43 43 PHE CB C 40.6 0.1 1 459 43 43 PHE N N 126.6 0.1 1 460 44 44 LEU H H 9.36 0.01 1 461 44 44 LEU HA H 4.23 0.01 1 462 44 44 LEU HB2 H 2.01 0.01 2 463 44 44 LEU HB3 H 0.81 0.01 2 464 44 44 LEU HG H 1.53 0.01 1 465 44 44 LEU HD1 H 0.45 0.01 2 466 44 44 LEU HD2 H 0.09 0.01 2 467 44 44 LEU CA C 54.3 0.1 1 468 44 44 LEU CB C 42.7 0.1 1 469 44 44 LEU CG C 26.3 0.1 1 470 44 44 LEU CD1 C 22.0 0.1 2 471 44 44 LEU CD2 C 23.7 0.1 2 472 44 44 LEU N N 123.9 0.1 1 473 45 45 ARG H H 8.62 0.01 1 474 45 45 ARG HA H 5.15 0.01 1 475 45 45 ARG HB2 H 2.04 0.01 2 476 45 45 ARG HB3 H 1.74 0.01 2 477 45 45 ARG HG2 H 1.95 0.01 2 478 45 45 ARG HG3 H 1.44 0.01 2 479 45 45 ARG HD2 H 3.12 0.01 2 480 45 45 ARG HD3 H 2.93 0.01 2 481 45 45 ARG HE H 7.06 0.01 1 482 45 45 ARG CA C 54.0 0.1 1 483 45 45 ARG CB C 26.9 0.1 1 484 45 45 ARG CG C 25.0 0.1 1 485 45 45 ARG CD C 44.4 0.1 1 486 45 45 ARG N N 126.1 0.1 1 487 45 45 ARG NE N 83.2 0.1 1 488 46 46 THR H H 7.37 0.01 1 489 46 46 THR HA H 4.62 0.01 1 490 46 46 THR HB H 4.09 0.01 1 491 46 46 THR HG2 H 0.95 0.01 1 492 46 46 THR CA C 58.7 0.1 1 493 46 46 THR CB C 69.0 0.1 1 494 46 46 THR CG2 C 18.0 0.1 1 495 46 46 THR N N 117.2 0.1 1 496 47 47 THR H H 8.07 0.01 1 497 47 47 THR HA H 4.78 0.01 1 498 47 47 THR HB H 4.70 0.01 1 499 47 47 THR HG2 H 1.32 0.01 1 500 47 47 THR CA C 59.1 0.1 1 501 47 47 THR CB C 71.6 0.1 1 502 47 47 THR CG2 C 21.9 0.1 1 503 47 47 THR N N 108.5 0.1 1 504 48 48 PHE H H 9.45 0.01 1 505 48 48 PHE HA H 3.98 0.01 1 506 48 48 PHE HB2 H 3.31 0.01 2 507 48 48 PHE HB3 H 3.13 0.01 2 508 48 48 PHE HD1 H 7.01 0.01 1 509 48 48 PHE HD2 H 7.01 0.01 1 510 48 48 PHE HE1 H 7.26 0.01 1 511 48 48 PHE HE2 H 7.26 0.01 1 512 48 48 PHE HZ H 7.12 0.01 1 513 48 48 PHE CA C 62.9 0.1 1 514 48 48 PHE CB C 39.3 0.1 1 515 48 48 PHE CD1 C 131.4 0.1 1 516 48 48 PHE CZ C 129.1 0.1 1 517 48 48 PHE N N 123.7 0.1 1 518 49 49 ALA H H 8.74 0.01 1 519 49 49 ALA HA H 3.63 0.01 1 520 49 49 ALA HB H 1.53 0.01 1 521 49 49 ALA CA C 55.3 0.1 1 522 49 49 ALA CB C 18.4 0.1 1 523 49 49 ALA N N 118.6 0.1 1 524 50 50 ASN H H 7.75 0.01 1 525 50 50 ASN HA H 4.46 0.01 1 526 50 50 ASN HB2 H 3.14 0.01 2 527 50 50 ASN HB3 H 2.97 0.01 2 528 50 50 ASN HD21 H 7.23 0.01 2 529 50 50 ASN HD22 H 7.10 0.01 2 530 50 50 ASN CA C 56.2 0.1 1 531 50 50 ASN CB C 38.1 0.1 1 532 50 50 ASN N N 117.1 0.1 1 533 50 50 ASN ND2 N 111.4 0.1 1 534 51 51 VAL H H 7.65 0.01 1 535 51 51 VAL HA H 4.12 0.01 1 536 51 51 VAL HB H 1.86 0.01 1 537 51 51 VAL HG1 H 0.99 0.01 2 538 51 51 VAL HG2 H 0.81 0.01 2 539 51 51 VAL CA C 65.3 0.1 1 540 51 51 VAL CB C 31.1 0.1 1 541 51 51 VAL CG1 C 22.0 0.1 2 542 51 51 VAL CG2 C 24.3 0.1 2 543 51 51 VAL N N 122.2 0.1 1 544 52 52 VAL H H 8.13 0.01 1 545 52 52 VAL HA H 2.85 0.01 1 546 52 52 VAL HB H 1.69 0.01 1 547 52 52 VAL HG1 H 0.77 0.01 2 548 52 52 VAL HG2 H 0.10 0.01 2 549 52 52 VAL CA C 67.3 0.1 1 550 52 52 VAL CB C 30.8 0.1 1 551 52 52 VAL CG1 C 21.5 0.1 2 552 52 52 VAL CG2 C 23.6 0.1 2 553 52 52 VAL N N 119.7 0.1 1 554 53 53 ASN H H 7.47 0.01 1 555 53 53 ASN HA H 4.33 0.01 1 556 53 53 ASN HB2 H 2.94 0.01 2 557 53 53 ASN HD21 H 7.70 0.01 2 558 53 53 ASN HD22 H 6.96 0.01 2 559 53 53 ASN CA C 56.7 0.1 1 560 53 53 ASN CB C 38.3 0.1 1 561 53 53 ASN N N 117.4 0.1 1 562 53 53 ASN ND2 N 112.5 0.1 1 563 54 54 VAL H H 7.48 0.01 1 564 54 54 VAL HA H 3.57 0.01 1 565 54 54 VAL HB H 2.49 0.01 1 566 54 54 VAL HG1 H 1.12 0.01 2 567 54 54 VAL HG2 H 0.56 0.01 2 568 54 54 VAL CA C 66.5 0.1 1 569 54 54 VAL CB C 31.0 0.1 1 570 54 54 VAL CG1 C 24.8 0.1 2 571 54 54 VAL CG2 C 21.6 0.1 2 572 54 54 VAL N N 124.3 0.1 1 573 55 55 CYS H H 7.66 0.01 1 574 55 55 CYS HA H 3.35 0.01 1 575 55 55 CYS HB2 H 3.19 0.01 2 576 55 55 CYS HB3 H 2.40 0.01 2 577 55 55 CYS CA C 55.3 0.1 1 578 55 55 CYS CB C 38.7 0.1 1 579 55 55 CYS N N 115.3 0.1 1 580 56 56 GLY H H 7.30 0.01 1 581 56 56 GLY HA2 H 4.06 0.01 2 582 56 56 GLY HA3 H 3.68 0.01 2 583 56 56 GLY CA C 45.0 0.1 1 584 56 56 GLY N N 103.8 0.1 1 585 57 57 ASN H H 7.76 0.01 1 586 57 57 ASN HA H 4.75 0.01 1 587 57 57 ASN HB2 H 3.31 0.01 2 588 57 57 ASN HB3 H 3.09 0.01 2 589 57 57 ASN HD21 H 7.47 0.01 2 590 57 57 ASN HD22 H 6.83 0.01 2 591 57 57 ASN CA C 51.8 0.1 1 592 57 57 ASN CB C 37.9 0.1 1 593 57 57 ASN N N 120.5 0.1 1 594 57 57 ASN ND2 N 109.1 0.1 1 595 58 58 GLN H H 8.38 0.01 1 596 58 58 GLN HA H 4.14 0.01 1 597 58 58 GLN HB2 H 2.09 0.01 2 598 58 58 GLN HB3 H 1.96 0.01 2 599 58 58 GLN HG2 H 2.41 0.01 2 600 58 58 GLN HE21 H 7.70 0.01 2 601 58 58 GLN HE22 H 6.91 0.01 2 602 58 58 GLN CA C 57.3 0.1 1 603 58 58 GLN CB C 29.1 0.1 1 604 58 58 GLN CG C 33.5 0.1 1 605 58 58 GLN N N 120.1 0.1 1 606 58 58 GLN NE2 N 113.2 0.1 1 607 59 59 SER H H 8.48 0.01 1 608 59 59 SER HA H 4.18 0.01 1 609 59 59 SER HB2 H 3.85 0.01 2 610 59 59 SER CA C 58.7 0.1 1 611 59 59 SER CB C 64.0 0.1 1 612 59 59 SER N N 121.6 0.1 1 613 60 60 ILE H H 8.56 0.01 1 614 60 60 ILE HA H 4.49 0.01 1 615 60 60 ILE HB H 1.81 0.01 1 616 60 60 ILE HG12 H 0.80 0.01 2 617 60 60 ILE HG13 H 0.49 0.01 2 618 60 60 ILE HG2 H 0.76 0.01 1 619 60 60 ILE HD1 H 0.66 0.01 1 620 60 60 ILE CA C 59.0 0.1 1 621 60 60 ILE CB C 43.2 0.1 1 622 60 60 ILE CG1 C 25.5 0.1 1 623 60 60 ILE CG2 C 17.8 0.1 1 624 60 60 ILE CD1 C 14.1 0.1 1 625 60 60 ILE N N 117.8 0.1 1 626 61 61 ARG H H 8.01 0.01 1 627 61 61 ARG HA H 4.51 0.01 1 628 61 61 ARG HB2 H 1.73 0.01 2 629 61 61 ARG HB3 H 1.61 0.01 2 630 61 61 ARG HG2 H 1.70 0.01 2 631 61 61 ARG HG3 H 1.56 0.01 2 632 61 61 ARG HD2 H 3.28 0.01 2 633 61 61 ARG HD3 H 3.19 0.01 2 634 61 61 ARG CA C 55.9 0.1 1 635 61 61 ARG CB C 30.3 0.1 1 636 61 61 ARG CG C 26.9 0.1 1 637 61 61 ARG N N 120.0 0.1 1 638 62 62 CYS H H 8.40 0.01 1 639 62 62 CYS HA H 4.33 0.01 1 640 62 62 CYS HB2 H 3.41 0.01 2 641 62 62 CYS HB3 H 3.26 0.01 2 642 62 62 CYS CA C 53.2 0.1 1 643 62 62 CYS CB C 41.1 0.1 1 644 62 62 CYS N N 125.8 0.1 1 645 63 63 PRO HA H 4.15 0.01 1 646 63 63 PRO HB2 H 2.30 0.01 2 647 63 63 PRO HB3 H 1.92 0.01 2 648 63 63 PRO HG3 H 1.91 0.01 2 649 63 63 PRO HD2 H 3.87 0.01 2 650 63 63 PRO CA C 65.1 0.1 1 651 63 63 PRO CB C 32.1 0.1 1 652 64 64 HIS H H 10.35 0.01 1 653 64 64 HIS HA H 4.76 0.01 1 654 64 64 HIS HB2 H 3.58 0.01 2 655 64 64 HIS HB3 H 3.11 0.01 2 656 64 64 HIS HD2 H 7.34 0.01 1 657 64 64 HIS CA C 56.5 0.1 1 658 64 64 HIS CB C 28.2 0.1 1 659 64 64 HIS N N 115.3 0.1 1 660 65 65 ASN H H 8.02 0.01 1 661 65 65 ASN HA H 4.69 0.01 1 662 65 65 ASN HB2 H 2.88 0.01 2 663 65 65 ASN HB3 H 2.79 0.01 2 664 65 65 ASN HD21 H 7.80 0.01 2 665 65 65 ASN HD22 H 6.99 0.01 2 666 65 65 ASN CB C 37.7 0.1 1 667 65 65 ASN N N 118.2 0.1 1 668 66 66 ARG H H 8.40 0.01 1 669 66 66 ARG HA H 4.31 0.01 1 670 66 66 ARG HB2 H 1.92 0.01 2 671 66 66 ARG HB3 H 1.82 0.01 2 672 66 66 ARG HG2 H 1.69 0.01 2 673 66 66 ARG HG3 H 1.63 0.01 2 674 66 66 ARG HD2 H 3.20 0.01 2 675 66 66 ARG HE H 7.23 0.01 1 676 66 66 ARG CA C 58.4 0.1 1 677 66 66 ARG CB C 29.8 0.1 1 678 66 66 ARG CG C 27.1 0.1 1 679 66 66 ARG CD C 43.3 0.1 1 680 66 66 ARG N N 120.6 0.1 1 681 67 67 THR H H 7.82 0.01 1 682 67 67 THR HA H 4.23 0.01 1 683 67 67 THR HB H 4.31 0.01 1 684 67 67 THR HG2 H 1.24 0.01 1 685 67 67 THR CA C 63.0 0.1 1 686 67 67 THR CB C 69.0 0.1 1 687 67 67 THR CG2 C 21.9 0.1 1 688 67 67 THR N N 110.0 0.1 1 689 68 68 LEU H H 8.01 0.01 1 690 68 68 LEU HA H 4.59 0.01 1 691 68 68 LEU HB2 H 1.85 0.01 2 692 68 68 LEU HB3 H 1.80 0.01 2 693 68 68 LEU HG H 1.51 0.01 1 694 68 68 LEU HD1 H 0.82 0.01 2 695 68 68 LEU HD2 H 0.92 0.01 2 696 68 68 LEU CA C 54.2 0.1 1 697 68 68 LEU CB C 43.7 0.1 1 698 68 68 LEU CD1 C 22.7 0.1 2 699 68 68 LEU CD2 C 25.8 0.1 2 700 68 68 LEU N N 123.0 0.1 1 701 69 69 ASN H H 8.57 0.01 1 702 69 69 ASN HA H 5.15 0.01 1 703 69 69 ASN HB2 H 2.76 0.01 2 704 69 69 ASN HB3 H 2.53 0.01 2 705 69 69 ASN HD21 H 7.40 0.01 2 706 69 69 ASN HD22 H 6.65 0.01 2 707 69 69 ASN CA C 52.1 0.1 1 708 69 69 ASN CB C 39.5 0.1 1 709 69 69 ASN N N 119.8 0.1 1 710 69 69 ASN ND2 N 111.1 0.1 1 711 70 70 ASN H H 8.36 0.01 1 712 70 70 ASN HA H 4.95 0.01 1 713 70 70 ASN HB2 H 3.58 0.01 2 714 70 70 ASN HB3 H 2.76 0.01 2 715 70 70 ASN CA C 51.9 0.1 1 716 70 70 ASN CB C 37.1 0.1 1 717 70 70 ASN N N 116.8 0.1 1 718 71 71 CYS H H 7.50 0.01 1 719 71 71 CYS HA H 5.66 0.01 1 720 71 71 CYS HB2 H 2.81 0.01 2 721 71 71 CYS HB3 H 2.68 0.01 2 722 71 71 CYS CA C 60.5 0.1 1 723 71 71 CYS CB C 46.7 0.1 1 724 71 71 CYS N N 115.3 0.1 1 725 72 72 HIS H H 8.59 0.01 1 726 72 72 HIS HA H 4.56 0.01 1 727 72 72 HIS HB2 H 3.20 0.01 2 728 72 72 HIS HB3 H 2.48 0.01 2 729 72 72 HIS HD1 H 11.96 0.01 1 730 72 72 HIS HD2 H 7.13 0.01 1 731 72 72 HIS HE1 H 8.57 0.01 1 732 72 72 HIS CA C 55.3 0.1 1 733 72 72 HIS CB C 33.1 0.1 1 734 72 72 HIS CE1 C 137.8 0.1 1 735 72 72 HIS N N 116.3 0.1 1 736 73 73 ARG H H 9.53 0.01 1 737 73 73 ARG HA H 5.13 0.01 1 738 73 73 ARG HB2 H 1.64 0.01 2 739 73 73 ARG HB3 H 1.39 0.01 2 740 73 73 ARG HG2 H 1.84 0.01 2 741 73 73 ARG HG3 H 1.27 0.01 2 742 73 73 ARG HD2 H 2.75 0.01 2 743 73 73 ARG HE H 6.49 0.01 1 744 73 73 ARG CA C 53.7 0.1 1 745 73 73 ARG CB C 32.8 0.1 1 746 73 73 ARG CG C 26.7 0.1 1 747 73 73 ARG CD C 43.5 0.1 1 748 73 73 ARG N N 126.3 0.1 1 749 73 73 ARG NE N 83.9 0.1 1 750 74 74 SER H H 9.01 0.01 1 751 74 74 SER HA H 3.88 0.01 1 752 74 74 SER HB2 H 4.15 0.01 2 753 74 74 SER HB3 H 2.44 0.01 2 754 74 74 SER CA C 59.3 0.1 1 755 74 74 SER CB C 63.4 0.1 1 756 74 74 SER N N 124.5 0.1 1 757 75 75 ARG H H 8.44 0.01 1 758 75 75 ARG HA H 3.97 0.01 1 759 75 75 ARG HB2 H 1.65 0.01 2 760 75 75 ARG HB3 H 1.43 0.01 2 761 75 75 ARG HG2 H 1.35 0.01 2 762 75 75 ARG HG3 H 1.08 0.01 2 763 75 75 ARG HD2 H 3.06 0.01 2 764 75 75 ARG HE H 7.10 0.01 1 765 75 75 ARG CA C 57.8 0.1 1 766 75 75 ARG CB C 30.7 0.1 1 767 75 75 ARG CG C 27.6 0.1 1 768 75 75 ARG CD C 43.4 0.1 1 769 75 75 ARG N N 121.7 0.1 1 770 76 76 PHE H H 7.60 0.01 1 771 76 76 PHE HA H 5.05 0.01 1 772 76 76 PHE HB2 H 3.34 0.01 2 773 76 76 PHE HB3 H 2.80 0.01 2 774 76 76 PHE HD1 H 7.37 0.01 1 775 76 76 PHE HD2 H 7.37 0.01 1 776 76 76 PHE HE1 H 7.32 0.01 1 777 76 76 PHE HE2 H 7.32 0.01 1 778 76 76 PHE CA C 55.0 0.1 1 779 76 76 PHE CB C 42.1 0.1 1 780 76 76 PHE N N 113.6 0.1 1 781 77 77 ARG H H 8.63 0.01 1 782 77 77 ARG HA H 3.50 0.01 1 783 77 77 ARG HB2 H 1.27 0.01 2 784 77 77 ARG HB3 H 0.83 0.01 2 785 77 77 ARG HG2 H 0.64 0.01 2 786 77 77 ARG HG3 H 0.15 0.01 2 787 77 77 ARG HD2 H 2.86 0.01 2 788 77 77 ARG HD3 H 2.75 0.01 2 789 77 77 ARG HE H 7.33 0.01 1 790 77 77 ARG CA C 56.0 0.1 1 791 77 77 ARG CB C 31.1 0.1 1 792 77 77 ARG CG C 27.0 0.1 1 793 77 77 ARG CD C 43.5 0.1 1 794 77 77 ARG N N 121.8 0.1 1 795 77 77 ARG NE N 85.8 0.1 1 796 78 78 VAL H H 8.54 0.01 1 797 78 78 VAL HA H 4.95 0.01 1 798 78 78 VAL HB H 2.28 0.01 1 799 78 78 VAL HG1 H 1.22 0.01 2 800 78 78 VAL HG2 H 1.15 0.01 2 801 78 78 VAL CA C 57.7 0.1 1 802 78 78 VAL CB C 34.3 0.1 1 803 78 78 VAL CG1 C 22.0 0.1 2 804 78 78 VAL CG2 C 20.7 0.1 2 805 78 78 VAL N N 118.9 0.1 1 806 79 79 PRO HA H 5.05 0.01 1 807 79 79 PRO HB2 H 2.49 0.01 2 808 79 79 PRO HB3 H 1.99 0.01 2 809 79 79 PRO HG2 H 2.39 0.01 2 810 79 79 PRO HG3 H 2.01 0.01 2 811 79 79 PRO HD2 H 3.87 0.01 2 812 79 79 PRO CA C 62.1 0.1 1 813 79 79 PRO CB C 31.7 0.1 1 814 79 79 PRO CG C 27.9 0.1 1 815 79 79 PRO CD C 51.1 0.1 1 816 80 80 LEU H H 8.89 0.01 1 817 80 80 LEU HA H 5.15 0.01 1 818 80 80 LEU HB2 H 1.88 0.01 2 819 80 80 LEU HB3 H 1.53 0.01 2 820 80 80 LEU HG H 1.67 0.01 1 821 80 80 LEU HD1 H 0.78 0.01 2 822 80 80 LEU HD2 H 0.76 0.01 2 823 80 80 LEU CA C 53.8 0.1 1 824 80 80 LEU CB C 45.8 0.1 1 825 80 80 LEU CG C 25.4 0.1 1 826 80 80 LEU CD1 C 28.3 0.1 2 827 80 80 LEU CD2 C 23.9 0.1 2 828 80 80 LEU N N 116.1 0.1 1 829 81 81 LEU H H 9.42 0.01 1 830 81 81 LEU HA H 4.70 0.01 1 831 81 81 LEU HB2 H 1.88 0.01 2 832 81 81 LEU HB3 H 1.36 0.01 2 833 81 81 LEU HG H 1.37 0.01 1 834 81 81 LEU HD1 H 1.01 0.01 2 835 81 81 LEU HD2 H 0.80 0.01 2 836 81 81 LEU CA C 54.9 0.1 1 837 81 81 LEU CB C 46.0 0.1 1 838 81 81 LEU CG C 27.7 0.1 1 839 81 81 LEU CD1 C 22.1 0.1 2 840 81 81 LEU CD2 C 26.2 0.1 2 841 81 81 LEU N N 123.8 0.1 1 842 82 82 HIS H H 8.27 0.01 1 843 82 82 HIS HA H 5.38 0.01 1 844 82 82 HIS HB2 H 3.58 0.01 2 845 82 82 HIS HB3 H 2.89 0.01 2 846 82 82 HIS HD2 H 7.14 0.01 1 847 82 82 HIS CA C 54.5 0.1 1 848 82 82 HIS CB C 29.8 0.1 1 849 82 82 HIS N N 127.1 0.1 1 850 83 83 CYS H H 8.50 0.01 1 851 83 83 CYS HA H 5.86 0.01 1 852 83 83 CYS HB2 H 2.70 0.01 2 853 83 83 CYS HB3 H 2.40 0.01 2 854 83 83 CYS CA C 51.7 0.1 1 855 83 83 CYS CB C 40.2 0.1 1 856 83 83 CYS N N 124.5 0.1 1 857 84 84 ASP H H 8.40 0.01 1 858 84 84 ASP HA H 5.55 0.01 1 859 84 84 ASP HB2 H 2.81 0.01 2 860 84 84 ASP HB3 H 2.56 0.01 2 861 84 84 ASP CA C 53.7 0.1 1 862 84 84 ASP CB C 44.6 0.1 1 863 84 84 ASP N N 121.1 0.1 1 864 85 85 LEU H H 8.85 0.01 1 865 85 85 LEU HA H 3.32 0.01 1 866 85 85 LEU HB2 H 1.93 0.01 2 867 85 85 LEU HB3 H 1.52 0.01 2 868 85 85 LEU HG H 1.08 0.01 1 869 85 85 LEU HD1 H 0.51 0.01 2 870 85 85 LEU HD2 H 0.80 0.01 2 871 85 85 LEU CA C 56.1 0.1 1 872 85 85 LEU CB C 42.7 0.1 1 873 85 85 LEU CG C 27.2 0.1 1 874 85 85 LEU CD1 C 22.4 0.1 2 875 85 85 LEU CD2 C 27.7 0.1 2 876 85 85 LEU N N 127.6 0.1 1 877 86 86 ILE H H 8.84 0.01 1 878 86 86 ILE HA H 4.07 0.01 1 879 86 86 ILE HB H 1.58 0.01 1 880 86 86 ILE HG12 H 1.44 0.01 2 881 86 86 ILE HG13 H 0.97 0.01 2 882 86 86 ILE HG2 H 0.88 0.01 1 883 86 86 ILE HD1 H 0.71 0.01 1 884 86 86 ILE CA C 62.6 0.1 1 885 86 86 ILE CB C 39.0 0.1 1 886 86 86 ILE CG1 C 28.4 0.1 1 887 86 86 ILE CG2 C 17.6 0.1 1 888 86 86 ILE CD1 C 14.0 0.1 1 889 86 86 ILE N N 126.2 0.1 1 890 87 87 ASN H H 8.49 0.01 1 891 87 87 ASN HA H 5.08 0.01 1 892 87 87 ASN HB2 H 2.71 0.01 2 893 87 87 ASN HB3 H 2.43 0.01 2 894 87 87 ASN HD21 H 7.55 0.01 2 895 87 87 ASN HD22 H 7.12 0.01 2 896 87 87 ASN CA C 51.5 0.1 1 897 87 87 ASN CB C 37.0 0.1 1 898 87 87 ASN N N 116.4 0.1 1 899 87 87 ASN ND2 N 109.7 0.1 1 900 88 88 PRO HA H 4.30 0.01 1 901 88 88 PRO HB2 H 2.22 0.01 2 902 88 88 PRO HB3 H 1.97 0.01 2 903 88 88 PRO HG3 H 1.95 0.01 2 904 88 88 PRO HD2 H 3.67 0.01 2 905 88 88 PRO HD3 H 3.27 0.01 2 906 88 88 PRO CA C 64.0 0.1 1 907 88 88 PRO CB C 31.8 0.1 1 908 88 88 PRO CG C 27.4 0.1 1 909 88 88 PRO CD C 50.8 0.1 1 910 89 89 GLY H H 8.62 0.01 1 911 89 89 GLY HA2 H 3.90 0.01 2 912 89 89 GLY HA3 H 3.90 0.01 2 913 89 89 GLY CA C 45.3 0.1 1 914 89 89 GLY N N 108.5 0.1 1 915 90 90 ALA H H 7.74 0.01 1 916 90 90 ALA HA H 4.20 0.01 1 917 90 90 ALA HB H 1.41 0.01 1 918 90 90 ALA CA C 53.1 0.1 1 919 90 90 ALA CB C 19.0 0.1 1 920 90 90 ALA N N 124.0 0.1 1 921 91 91 GLN H H 8.61 0.01 1 922 91 91 GLN HA H 4.21 0.01 1 923 91 91 GLN HB2 H 2.20 0.01 2 924 91 91 GLN HB3 H 2.01 0.01 2 925 91 91 GLN HG2 H 2.46 0.01 2 926 91 91 GLN HG3 H 2.41 0.01 2 927 91 91 GLN HE21 H 7.51 0.01 2 928 91 91 GLN HE22 H 6.88 0.01 2 929 91 91 GLN CA C 56.9 0.1 1 930 91 91 GLN CB C 29.5 0.1 1 931 91 91 GLN CG C 34.0 0.1 1 932 91 91 GLN N N 120.8 0.1 1 933 91 91 GLN NE2 N 112.5 0.1 1 934 92 92 ASN H H 7.82 0.01 1 935 92 92 ASN HA H 4.91 0.01 1 936 92 92 ASN HB2 H 2.89 0.01 2 937 92 92 ASN HB3 H 2.79 0.01 2 938 92 92 ASN HD21 H 7.66 0.01 2 939 92 92 ASN HD22 H 7.00 0.01 2 940 92 92 ASN CA C 52.2 0.1 1 941 92 92 ASN CB C 40.1 0.1 1 942 92 92 ASN N N 116.4 0.1 1 943 92 92 ASN ND2 N 113.5 0.1 1 944 93 93 ILE H H 8.56 0.01 1 945 93 93 ILE HA H 4.20 0.01 1 946 93 93 ILE HB H 1.89 0.01 1 947 93 93 ILE HG12 H 1.47 0.01 2 948 93 93 ILE HG13 H 1.31 0.01 2 949 93 93 ILE HG2 H 0.89 0.01 1 950 93 93 ILE HD1 H 0.74 0.01 1 951 93 93 ILE CA C 63.2 0.1 1 952 93 93 ILE CB C 38.7 0.1 1 953 93 93 ILE CG1 C 27.2 0.1 1 954 93 93 ILE CG2 C 18.6 0.1 1 955 93 93 ILE CD1 C 14.1 0.1 1 956 93 93 ILE N N 120.9 0.1 1 957 94 94 SER H H 8.50 0.01 1 958 94 94 SER HA H 4.25 0.01 1 959 94 94 SER HB2 H 3.89 0.01 2 960 94 94 SER CA C 60.4 0.1 1 961 94 94 SER CB C 63.0 0.1 1 962 94 94 SER N N 116.3 0.1 1 963 95 95 ASN H H 8.21 0.01 1 964 95 95 ASN HA H 4.89 0.01 1 965 95 95 ASN HB2 H 3.03 0.01 2 966 95 95 ASN HB3 H 2.77 0.01 2 967 95 95 ASN HD21 H 7.67 0.01 2 968 95 95 ASN HD22 H 7.02 0.01 2 969 95 95 ASN CA C 52.8 0.1 1 970 95 95 ASN CB C 39.5 0.1 1 971 95 95 ASN N N 118.1 0.1 1 972 95 95 ASN ND2 N 111.6 0.1 1 973 96 96 CYS H H 7.59 0.01 1 974 96 96 CYS HA H 4.08 0.01 1 975 96 96 CYS HB2 H 3.18 0.01 2 976 96 96 CYS HB3 H 3.13 0.01 2 977 96 96 CYS CA C 56.1 0.1 1 978 96 96 CYS CB C 42.4 0.1 1 979 96 96 CYS N N 119.6 0.1 1 980 97 97 ARG H H 9.80 0.01 1 981 97 97 ARG HA H 4.78 0.01 1 982 97 97 ARG HB2 H 1.73 0.01 2 983 97 97 ARG HB3 H 1.52 0.01 2 984 97 97 ARG HG2 H 1.68 0.01 2 985 97 97 ARG HG3 H 1.54 0.01 2 986 97 97 ARG HD2 H 3.26 0.01 2 987 97 97 ARG HD3 H 3.22 0.01 2 988 97 97 ARG HE H 7.18 0.01 1 989 97 97 ARG CA C 55.3 0.1 1 990 97 97 ARG CB C 33.0 0.1 1 991 97 97 ARG CG C 27.8 0.1 1 992 97 97 ARG CD C 43.0 0.1 1 993 97 97 ARG N N 128.3 0.1 1 994 97 97 ARG NE N 84.2 0.1 1 995 98 98 TYR H H 8.40 0.01 1 996 98 98 TYR HA H 5.20 0.01 1 997 98 98 TYR HB2 H 2.61 0.01 2 998 98 98 TYR HB3 H 2.31 0.01 2 999 98 98 TYR HD1 H 6.52 0.01 3 1000 98 98 TYR HD2 H 6.88 0.01 3 1001 98 98 TYR HE1 H 6.69 0.01 3 1002 98 98 TYR HE2 H 6.48 0.01 3 1003 98 98 TYR HH H 11.00 0.01 1 1004 98 98 TYR CA C 56.5 0.1 1 1005 98 98 TYR CB C 44.8 0.1 1 1006 98 98 TYR CD1 C 132.5 0.1 3 1007 98 98 TYR CE1 C 118.1 0.1 3 1008 98 98 TYR N N 118.2 0.1 1 1009 99 99 ALA H H 9.51 0.01 1 1010 99 99 ALA HA H 4.78 0.01 1 1011 99 99 ALA HB H 1.49 0.01 1 1012 99 99 ALA CA C 51.0 0.1 1 1013 99 99 ALA CB C 20.5 0.1 1 1014 99 99 ALA N N 126.0 0.1 1 1015 100 100 ASP H H 8.42 0.01 1 1016 100 100 ASP HA H 5.27 0.01 1 1017 100 100 ASP HB2 H 2.73 0.01 2 1018 100 100 ASP HB3 H 2.39 0.01 2 1019 100 100 ASP CA C 55.1 0.1 1 1020 100 100 ASP CB C 43.8 0.1 1 1021 100 100 ASP N N 121.1 0.1 1 1022 101 101 ARG H H 9.19 0.01 1 1023 101 101 ARG HA H 5.12 0.01 1 1024 101 101 ARG HB2 H 1.98 0.01 2 1025 101 101 ARG HB3 H 1.91 0.01 2 1026 101 101 ARG HG2 H 1.77 0.01 2 1027 101 101 ARG HG3 H 1.62 0.01 2 1028 101 101 ARG HD2 H 3.28 0.01 2 1029 101 101 ARG HD3 H 3.21 0.01 2 1030 101 101 ARG HE H 7.53 0.01 1 1031 101 101 ARG CA C 53.3 0.1 1 1032 101 101 ARG CB C 31.6 0.1 1 1033 101 101 ARG CG C 27.1 0.1 1 1034 101 101 ARG CD C 43.3 0.1 1 1035 101 101 ARG N N 122.2 0.1 1 1036 101 101 ARG NE N 85.6 0.1 1 1037 102 102 PRO HA H 5.15 0.01 1 1038 102 102 PRO HB2 H 2.50 0.01 2 1039 102 102 PRO HB3 H 2.18 0.01 2 1040 102 102 PRO HG2 H 2.12 0.01 2 1041 102 102 PRO HD2 H 3.95 0.01 2 1042 102 102 PRO HD3 H 3.45 0.01 2 1043 102 102 PRO CA C 62.7 0.1 1 1044 102 102 PRO CB C 32.9 0.1 1 1045 102 102 PRO CG C 27.1 0.1 1 1046 102 102 PRO CD C 50.8 0.1 1 1047 103 103 GLY H H 8.11 0.01 1 1048 103 103 GLY HA2 H 4.39 0.01 2 1049 103 103 GLY HA3 H 3.91 0.01 2 1050 103 103 GLY CA C 45.7 0.1 1 1051 103 103 GLY N N 105.9 0.1 1 1052 104 104 ARG H H 8.69 0.01 1 1053 104 104 ARG HA H 5.12 0.01 1 1054 104 104 ARG HB2 H 1.64 0.01 2 1055 104 104 ARG HB3 H 1.59 0.01 2 1056 104 104 ARG HG2 H 1.20 0.01 2 1057 104 104 ARG HG3 H 1.06 0.01 2 1058 104 104 ARG HD2 H 3.11 0.01 2 1059 104 104 ARG HE H 7.29 0.01 1 1060 104 104 ARG CA C 56.5 0.1 1 1061 104 104 ARG CB C 31.8 0.1 1 1062 104 104 ARG CG C 28.1 0.1 1 1063 104 104 ARG CD C 43.3 0.1 1 1064 104 104 ARG N N 123.2 0.1 1 1065 105 105 ARG H H 8.16 0.01 1 1066 105 105 ARG HA H 4.92 0.01 1 1067 105 105 ARG HB2 H 2.43 0.01 2 1068 105 105 ARG HB3 H 1.46 0.01 2 1069 105 105 ARG HG2 H 1.73 0.01 2 1070 105 105 ARG HG3 H 1.52 0.01 2 1071 105 105 ARG HD2 H 3.12 0.01 2 1072 105 105 ARG HD3 H 2.97 0.01 2 1073 105 105 ARG HE H 7.29 0.01 1 1074 105 105 ARG CA C 55.1 0.1 1 1075 105 105 ARG CB C 37.2 0.1 1 1076 105 105 ARG CG C 28.2 0.1 1 1077 105 105 ARG CD C 44.2 0.1 1 1078 105 105 ARG N N 121.9 0.1 1 1079 106 106 PHE H H 8.82 0.01 1 1080 106 106 PHE HA H 4.43 0.01 1 1081 106 106 PHE HB2 H 2.93 0.01 2 1082 106 106 PHE HB3 H 2.86 0.01 2 1083 106 106 PHE HD1 H 7.13 0.01 1 1084 106 106 PHE HD2 H 7.13 0.01 1 1085 106 106 PHE HE1 H 7.27 0.01 1 1086 106 106 PHE HE2 H 7.27 0.01 1 1087 106 106 PHE CA C 58.9 0.1 1 1088 106 106 PHE CB C 39.5 0.1 1 1089 106 106 PHE N N 119.5 0.1 1 1090 107 107 TYR H H 8.39 0.01 1 1091 107 107 TYR HA H 5.48 0.01 1 1092 107 107 TYR HB2 H 2.94 0.01 2 1093 107 107 TYR HB3 H 2.67 0.01 2 1094 107 107 TYR HD1 H 6.94 0.01 1 1095 107 107 TYR HD2 H 6.94 0.01 1 1096 107 107 TYR HE1 H 6.78 0.01 1 1097 107 107 TYR HE2 H 6.78 0.01 1 1098 107 107 TYR CA C 55.3 0.1 1 1099 107 107 TYR CB C 42.3 0.1 1 1100 107 107 TYR CD1 C 133.9 0.1 1 1101 107 107 TYR CD2 C 133.9 0.1 1 1102 107 107 TYR CE1 C 117.8 0.1 1 1103 107 107 TYR CE2 C 117.8 0.1 1 1104 107 107 TYR N N 114.9 0.1 1 1105 108 108 VAL H H 8.48 0.01 1 1106 108 108 VAL HA H 5.19 0.01 1 1107 108 108 VAL HB H 2.02 0.01 1 1108 108 108 VAL HG1 H 0.82 0.01 2 1109 108 108 VAL HG2 H 0.73 0.01 2 1110 108 108 VAL CA C 60.6 0.1 1 1111 108 108 VAL CB C 33.7 0.1 1 1112 108 108 VAL CG1 C 22.7 0.1 2 1113 108 108 VAL CG2 C 20.8 0.1 2 1114 108 108 VAL N N 118.7 0.1 1 1115 109 109 VAL H H 8.94 0.01 1 1116 109 109 VAL HA H 5.29 0.01 1 1117 109 109 VAL HB H 1.96 0.01 1 1118 109 109 VAL HG1 H 1.02 0.01 2 1119 109 109 VAL HG2 H 0.86 0.01 2 1120 109 109 VAL CA C 57.8 0.1 1 1121 109 109 VAL CB C 34.9 0.1 1 1122 109 109 VAL CG1 C 22.6 0.1 2 1123 109 109 VAL CG2 C 18.9 0.1 2 1124 109 109 VAL N N 119.5 0.1 1 1125 110 110 ALA H H 8.86 0.01 1 1126 110 110 ALA HA H 5.23 0.01 1 1127 110 110 ALA HB H 1.48 0.01 1 1128 110 110 ALA CA C 51.0 0.1 1 1129 110 110 ALA CB C 20.6 0.1 1 1130 110 110 ALA N N 125.7 0.1 1 1131 111 111 CYS H H 8.45 0.01 1 1132 111 111 CYS HA H 5.81 0.01 1 1133 111 111 CYS HB2 H 3.33 0.01 2 1134 111 111 CYS HB3 H 2.55 0.01 2 1135 111 111 CYS CA C 55.0 0.1 1 1136 111 111 CYS CB C 48.2 0.1 1 1137 111 111 CYS N N 118.0 0.1 1 1138 112 112 ASP H H 9.14 0.01 1 1139 112 112 ASP HA H 5.13 0.01 1 1140 112 112 ASP HB2 H 2.81 0.01 2 1141 112 112 ASP HB3 H 2.49 0.01 2 1142 112 112 ASP CA C 52.0 0.1 1 1143 112 112 ASP CB C 45.2 0.1 1 1144 112 112 ASP N N 121.5 0.1 1 1145 113 113 ASN H H 8.93 0.01 1 1146 113 113 ASN HA H 5.02 0.01 1 1147 113 113 ASN HB2 H 2.99 0.01 2 1148 113 113 ASN HB3 H 2.68 0.01 2 1149 113 113 ASN HD21 H 7.75 0.01 2 1150 113 113 ASN HD22 H 6.99 0.01 2 1151 113 113 ASN CA C 54.1 0.1 1 1152 113 113 ASN CB C 38.8 0.1 1 1153 113 113 ASN N N 118.5 0.1 1 1154 113 113 ASN ND2 N 113.0 0.1 1 1155 114 114 ARG H H 8.23 0.01 1 1156 114 114 ARG HA H 4.21 0.01 1 1157 114 114 ARG HB2 H 2.19 0.01 2 1158 114 114 ARG HB3 H 2.12 0.01 2 1159 114 114 ARG HG2 H 1.80 0.01 2 1160 114 114 ARG HG3 H 1.32 0.01 2 1161 114 114 ARG HD2 H 3.27 0.01 2 1162 114 114 ARG HD3 H 2.92 0.01 2 1163 114 114 ARG HE H 7.08 0.01 1 1164 114 114 ARG CA C 56.2 0.1 1 1165 114 114 ARG CB C 29.2 0.1 1 1166 114 114 ARG CG C 26.3 0.1 1 1167 114 114 ARG CD C 43.2 0.1 1 1168 114 114 ARG N N 119.0 0.1 1 1169 114 114 ARG NE N 84.8 0.1 1 1170 115 115 ASP H H 9.55 0.01 1 1171 115 115 ASP HA H 5.00 0.01 1 1172 115 115 ASP HB2 H 2.84 0.01 2 1173 115 115 ASP CA C 52.3 0.1 1 1174 115 115 ASP CB C 43.8 0.1 1 1175 115 115 ASP N N 125.5 0.1 1 1176 116 116 PRO HA H 4.34 0.01 1 1177 116 116 PRO HB2 H 2.45 0.01 2 1178 116 116 PRO HB3 H 1.92 0.01 2 1179 116 116 PRO HG2 H 2.13 0.01 2 1180 116 116 PRO HG3 H 2.06 0.01 2 1181 116 116 PRO HD2 H 3.86 0.01 2 1182 116 116 PRO HD3 H 3.74 0.01 2 1183 116 116 PRO CA C 65.6 0.1 1 1184 116 116 PRO CB C 32.2 0.1 1 1185 116 116 PRO CG C 27.9 0.1 1 1186 116 116 PRO CD C 50.7 0.1 1 1187 117 117 ARG H H 9.30 0.01 1 1188 117 117 ARG HA H 4.28 0.01 1 1189 117 117 ARG HB2 H 1.97 0.01 2 1190 117 117 ARG HB3 H 1.67 0.01 2 1191 117 117 ARG HG2 H 1.73 0.01 2 1192 117 117 ARG HD2 H 3.21 0.01 2 1193 117 117 ARG HE H 7.31 0.01 1 1194 117 117 ARG CA C 56.9 0.1 1 1195 117 117 ARG CB C 30.6 0.1 1 1196 117 117 ARG CD C 43.5 0.1 1 1197 117 117 ARG N N 113.0 0.1 1 1198 117 117 ARG NE N 85.3 0.1 1 1199 118 118 ASP H H 8.19 0.01 1 1200 118 118 ASP HA H 4.78 0.01 1 1201 118 118 ASP HB2 H 3.26 0.01 2 1202 118 118 ASP HB3 H 3.20 0.01 2 1203 118 118 ASP CB C 42.8 0.1 1 1204 118 118 ASP N N 119.6 0.1 1 1205 119 119 SER H H 8.39 0.01 1 1206 119 119 SER HA H 4.68 0.01 1 1207 119 119 SER HB2 H 4.27 0.01 2 1208 119 119 SER HB3 H 3.85 0.01 2 1209 119 119 SER CA C 56.3 0.1 1 1210 119 119 SER CB C 64.0 0.1 1 1211 119 119 SER N N 114.0 0.1 1 1212 120 120 PRO HA H 4.17 0.01 1 1213 120 120 PRO HB2 H 2.26 0.01 2 1214 120 120 PRO HB3 H 1.96 0.01 2 1215 120 120 PRO HG2 H 2.02 0.01 2 1216 120 120 PRO HD2 H 3.92 0.01 2 1217 120 120 PRO HD3 H 3.85 0.01 2 1218 120 120 PRO CA C 63.8 0.1 1 1219 120 120 PRO CB C 31.9 0.1 1 1220 120 120 PRO CD C 51.2 0.1 1 1221 121 121 ARG H H 7.72 0.01 1 1222 121 121 ARG HA H 3.77 0.01 1 1223 121 121 ARG HB2 H 1.31 0.01 2 1224 121 121 ARG HB3 H 1.04 0.01 2 1225 121 121 ARG HG2 H 0.97 0.01 2 1226 121 121 ARG HD2 H 2.95 0.01 2 1227 121 121 ARG HD3 H 2.91 0.01 2 1228 121 121 ARG HE H 6.96 0.01 1 1229 121 121 ARG CA C 58.4 0.1 1 1230 121 121 ARG CB C 30.6 0.1 1 1231 121 121 ARG CG C 26.5 0.1 1 1232 121 121 ARG CD C 43.2 0.1 1 1233 121 121 ARG N N 116.9 0.1 1 1234 122 122 TYR H H 6.66 0.01 1 1235 122 122 TYR HA H 5.45 0.01 1 1236 122 122 TYR HB2 H 3.09 0.01 2 1237 122 122 TYR HB3 H 3.01 0.01 2 1238 122 122 TYR HD1 H 7.35 0.01 1 1239 122 122 TYR HD2 H 7.35 0.01 1 1240 122 122 TYR HE1 H 6.96 0.01 1 1241 122 122 TYR HE2 H 6.96 0.01 1 1242 122 122 TYR CA C 52.5 0.1 1 1243 122 122 TYR CB C 39.0 0.1 1 1244 122 122 TYR CE1 C 117.6 0.1 1 1245 122 122 TYR CE2 C 117.6 0.1 1 1246 122 122 TYR N N 113.6 0.1 1 1247 123 123 PRO HA H 4.19 0.01 1 1248 123 123 PRO HB2 H 2.48 0.01 2 1249 123 123 PRO HB3 H 2.03 0.01 2 1250 123 123 PRO HG2 H 2.13 0.01 2 1251 123 123 PRO HG3 H 2.07 0.01 2 1252 123 123 PRO HD2 H 4.08 0.01 2 1253 123 123 PRO HD3 H 3.71 0.01 2 1254 123 123 PRO CA C 65.0 0.1 1 1255 123 123 PRO CB C 32.8 0.1 1 1256 123 123 PRO CG C 27.2 0.1 1 1257 123 123 PRO CD C 51.0 0.1 1 1258 124 124 VAL H H 7.92 0.01 1 1259 124 124 VAL HA H 4.54 0.01 1 1260 124 124 VAL HB H 1.71 0.01 1 1261 124 124 VAL HG1 H 0.84 0.01 2 1262 124 124 VAL HG2 H 0.69 0.01 2 1263 124 124 VAL CA C 61.5 0.1 1 1264 124 124 VAL CB C 34.2 0.1 1 1265 124 124 VAL CG1 C 20.8 0.1 2 1266 124 124 VAL CG2 C 21.6 0.1 2 1267 124 124 VAL N N 118.5 0.1 1 1268 125 125 VAL H H 8.82 0.01 1 1269 125 125 VAL HA H 4.74 0.01 1 1270 125 125 VAL HB H 2.08 0.01 1 1271 125 125 VAL HG1 H 1.07 0.01 2 1272 125 125 VAL HG2 H 0.79 0.01 2 1273 125 125 VAL CA C 61.4 0.1 1 1274 125 125 VAL CB C 34.6 0.1 1 1275 125 125 VAL CG1 C 24.0 0.1 2 1276 125 125 VAL CG2 C 18.2 0.1 2 1277 125 125 VAL N N 114.3 0.1 1 1278 126 126 PRO HA H 4.63 0.01 1 1279 126 126 PRO HB2 H 1.06 0.01 2 1280 126 126 PRO HB3 H 0.07 0.01 2 1281 126 126 PRO HG2 H 1.84 0.01 2 1282 126 126 PRO HG3 H 1.02 0.01 2 1283 126 126 PRO HD2 H 3.28 0.01 2 1284 126 126 PRO HD3 H 2.82 0.01 2 1285 126 126 PRO CA C 61.4 0.1 1 1286 126 126 PRO CB C 31.4 0.1 1 1287 126 126 PRO CG C 27.6 0.1 1 1288 126 126 PRO CD C 49.9 0.1 1 1289 127 127 VAL H H 8.42 0.01 1 1290 127 127 VAL HA H 4.49 0.01 1 1291 127 127 VAL HB H 2.20 0.01 1 1292 127 127 VAL HG1 H 0.85 0.01 2 1293 127 127 VAL HG2 H 0.64 0.01 2 1294 127 127 VAL CA C 60.4 0.1 1 1295 127 127 VAL CB C 34.8 0.1 1 1296 127 127 VAL CG1 C 23.0 0.1 2 1297 127 127 VAL CG2 C 17.8 0.1 2 1298 127 127 VAL N N 105.2 0.1 1 1299 128 128 HIS H H 7.28 0.01 1 1300 128 128 HIS HA H 5.49 0.01 1 1301 128 128 HIS HB2 H 3.48 0.01 2 1302 128 128 HIS HB3 H 3.01 0.01 2 1303 128 128 HIS HD2 H 7.27 0.01 1 1304 128 128 HIS CA C 55.5 0.1 1 1305 128 128 HIS CB C 32.4 0.1 1 1306 128 128 HIS N N 116.5 0.1 1 1307 129 129 LEU H H 9.50 0.01 1 1308 129 129 LEU HA H 4.61 0.01 1 1309 129 129 LEU HB2 H 1.42 0.01 2 1310 129 129 LEU HB3 H 0.49 0.01 2 1311 129 129 LEU HG H 1.22 0.01 1 1312 129 129 LEU HD1 H 0.82 0.01 2 1313 129 129 LEU HD2 H 0.37 0.01 2 1314 129 129 LEU CA C 54.1 0.1 1 1315 129 129 LEU CB C 41.1 0.1 1 1316 129 129 LEU CG C 26.6 0.1 1 1317 129 129 LEU CD1 C 24.3 0.1 2 1318 129 129 LEU CD2 C 26.1 0.1 2 1319 129 129 LEU N N 129.6 0.1 1 1320 130 130 ASP H H 8.79 0.01 1 1321 130 130 ASP HA H 4.32 0.01 1 1322 130 130 ASP HB2 H 2.41 0.01 2 1323 130 130 ASP CA C 57.7 0.1 1 1324 130 130 ASP CB C 45.0 0.1 1 1325 130 130 ASP N N 129.6 0.1 1 1326 131 131 THR H H 7.54 0.01 1 1327 131 131 THR HA H 4.59 0.01 1 1328 131 131 THR HB H 4.17 0.01 1 1329 131 131 THR HG2 H 0.97 0.01 1 1330 131 131 THR CA C 61.0 0.1 1 1331 131 131 THR CB C 68.7 0.1 1 1332 131 131 THR CG2 C 19.1 0.1 1 1333 131 131 THR N N 106.2 0.1 1 1334 132 132 THR H H 8.14 0.01 1 1335 132 132 THR HA H 5.20 0.01 1 1336 132 132 THR HB H 4.10 0.01 1 1337 132 132 THR HG2 H 1.16 0.01 1 1338 132 132 THR CA C 60.2 0.1 1 1339 132 132 THR CB C 71.5 0.1 1 1340 132 132 THR CG2 C 21.8 0.1 1 1341 132 132 THR N N 112.3 0.1 1 1342 133 133 ILE H H 8.54 0.01 1 1343 133 133 ILE HA H 4.19 0.01 1 1344 133 133 ILE HB H 1.67 0.01 1 1345 133 133 ILE HG12 H 1.27 0.01 2 1346 133 133 ILE HG13 H 1.01 0.01 2 1347 133 133 ILE HG2 H 0.95 0.01 1 1348 133 133 ILE HD1 H 0.67 0.01 1 1349 133 133 ILE CA C 64.0 0.1 1 1350 133 133 ILE CB C 42.3 0.1 1 1351 133 133 ILE CG1 C 27.5 0.1 1 1352 133 133 ILE CG2 C 17.8 0.1 1 1353 133 133 ILE CD1 C 14.2 0.1 1 1354 133 133 ILE N N 125.5 0.1 1 stop_ save_