data_5505 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Dynamics of Reduced Plastocyanin from the Cyanobacterium Anabaena variabilis: Regions Involved in Electron Transfer have Enhanched Mobility ; _BMRB_accession_number 5505 _BMRB_flat_file_name bmr5505.str _Entry_type original _Submission_date 2002-08-22 _Accession_date 2002-08-23 _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 Ma Lixin . . 2 Hass Mathias 'A. S.' . 3 Rasmussen Nanna . . 4 Kristensen Soren M. . 5 Ulstrup Jens . . 6 Led Jens J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 T1_relaxation 1 T2_relaxation 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 553 "13C chemical shifts" 429 "15N chemical shifts" 104 "T1 relaxation values" 163 "T2 relaxation values" 163 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-30 update BMRB 'delete outlier of 52 SER HG 0.0' 2011-08-10 update BMRB 'corrections made to residue names in the T1 save frame' stop_ loop_ _Related_BMRB_accession_number _Relationship 5858 'Relaxation data over large pH range' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone Dynamics of Reduced Plastocyanin from the Cyanobacterium Anabaena variabilis: Regions Involved in Electron Transfer have Enhanched Mobility ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22413164 _PubMed_ID 12525159 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ma Lixin . . 2 Hass Mathias A.S. . 3 Vierick Nanna . . 4 Kristensen Soren M. . 5 Ulstrup Jens . . 6 Led Jens J. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 42 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 320 _Page_last 330 _Year 2003 _Details . loop_ _Keyword 'A.v. PCu' 'chemical shift' NMR relaxation dynamics 'electron transfer' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; U. Badsberg, A. M. M. Jorgensen, H. Gesmar, J. J. Led, J. M. Hammerstad-Petersen, L. L. Jespersen, J. Ulstrup Solution Structure of Reduced Plastocyanin from the Blue-Green Alga Anabaene Variabilis Biochem J. 35, 7021-7031 (1996) ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8679527 _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full ; L. Ma, J. J. Led. Detrmination by High Field NMR Spectroscopy of the Longitudinal Electron Relaxation Rate in Cu(II) Plastocyanin from Anabaena variabilis. J. Am. Chem. Soc. 122,7823-7824 (2000) ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_3 _Saveframe_category citation _Citation_full ; L. Ma, A. M. M. Jorgensen, G. O. Sorensen, J. Ulstrup, J. J. Led Elucidation of the Paramagnetic R1 Relaxation of Heteronuclei and Protons in Cu(II) Plastocyanin from Anabaena variabilis. J. A. Chem. Soc. 122, 9473-9485 (2000) ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_4 _Saveframe_category citation _Citation_full ; L. Ma, E. Philipp, J. J. Led. Determination of the Electron Self-Exchange Rates of Blue Copper Proteins by Super-WEFT NMR Spectroscopy. J. Biomol. NMR 19, 199-208 (2001) ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11330808 _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_5 _Saveframe_category citation _Citation_full ; M. R. Jensen, D. F. Hansen, J. J. Led A General Method for Determining the Electron Self-Exchange Rates of Blue Copper proteins by longitudinal NMR Relaxation. J. Am. Chem. Soc. 124, 4093-4096 (2002) ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_A_v_PCu_II _Saveframe_category molecular_system _Mol_system_name 'Cu (II) Plastocyanin from Anabaena Variabilis' _Abbreviation_common A.v.PCu(II) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Plastocyanin $Plastocyanin 'COPPER (I) ION' $entity_CU1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Plastocyanin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Cu(II) Plastocyanin from Anabeana Variabilis' _Abbreviation_common 'A. v. PCu(II)' _Molecular_mass 10500 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; ETYTVKLGSDKGLLVFEPAK LTIKPGDTVEFLNNKVPPHN VVFDAALNPAKSADLAKSLS HKQLLMSPGQSTSTTFPADA PAGEYTFYCEPHRGAGMVGK ITVAG ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 THR 3 TYR 4 THR 5 VAL 6 LYS 7 LEU 8 GLY 9 SER 10 ASP 11 LYS 12 GLY 13 LEU 14 LEU 15 VAL 16 PHE 17 GLU 18 PRO 19 ALA 20 LYS 21 LEU 22 THR 23 ILE 24 LYS 25 PRO 26 GLY 27 ASP 28 THR 29 VAL 30 GLU 31 PHE 32 LEU 33 ASN 34 ASN 35 LYS 36 VAL 37 PRO 38 PRO 39 HIS 40 ASN 41 VAL 42 VAL 43 PHE 44 ASP 45 ALA 46 ALA 47 LEU 48 ASN 49 PRO 50 ALA 51 LYS 52 SER 53 ALA 54 ASP 55 LEU 56 ALA 57 LYS 58 SER 59 LEU 60 SER 61 HIS 62 LYS 63 GLN 64 LEU 65 LEU 66 MET 67 SER 68 PRO 69 GLY 70 GLN 71 SER 72 THR 73 SER 74 THR 75 THR 76 PHE 77 PRO 78 ALA 79 ASP 80 ALA 81 PRO 82 ALA 83 GLY 84 GLU 85 TYR 86 THR 87 PHE 88 TYR 89 CYS 90 GLU 91 PRO 92 HIS 93 ARG 94 GLY 95 ALA 96 GLY 97 MET 98 VAL 99 GLY 100 LYS 101 ILE 102 THR 103 VAL 104 ALA 105 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 4738 P_peptide 100.00 105 100.00 100.00 1.51e-69 BMRB 5858 plastocyanin 100.00 106 100.00 100.00 1.25e-69 PDB 1FA4 "Elucidation Of The Paramagnetic Relaxation Of Heteronuclei And Protons In Cu(Ii) Plastocyanin From Anabaena Variabilis" 100.00 105 100.00 100.00 1.51e-69 PDB 1NIN "Plastocyanin From Anabaena Variabilis, Nmr, 20 Structures" 100.00 105 100.00 100.00 1.51e-69 PDB 1TU2 "The Complex Of Nostoc Cytochrome F And Plastocyanin Determin With Paramagnetic Nmr. Based On The Structures Of Cytochrome F And" 100.00 105 100.00 100.00 1.51e-69 PDB 2CJ3 "Crystal Structure Of Plastocyanin From A Cyanobacterium, Anabaena Variabilis" 100.00 105 100.00 100.00 1.51e-69 PDB 2GIM "1.6 Angstrom Structure Of Plastocyanin From Anabaena Variabilis" 100.00 106 100.00 100.00 1.25e-69 DBJ BAB77782 "plastocyanin precursor [Nostoc sp. PCC 7120]" 100.00 139 100.00 100.00 2.43e-70 EMBL CAA05338 "plastocyanin [Nostoc sp. PCC 7119]" 100.00 139 100.00 100.00 2.43e-70 EMBL CAA32527 "unnamed protein product [Anabaena variabilis ATCC 29413]" 99.05 139 97.12 99.04 6.95e-68 GB AAA59364 "plastocyanin precursor [Anabaena sp.]" 100.00 139 100.00 100.00 2.43e-70 GB ABA22358 "Blue (type 1) copper domain protein [Anabaena variabilis ATCC 29413]" 99.05 139 97.12 99.04 6.95e-68 PIR CUAI "plastocyanin - Anabaena variabilis" 100.00 105 100.00 100.00 1.51e-69 PIR S06999 "plastocyanin precursor - Anabaena sp. (PCC 7937)" 99.05 139 97.12 99.04 6.95e-68 REF NP_484302 "plastocyanin [Nostoc sp. PCC 7120]" 100.00 139 100.00 100.00 2.43e-70 REF WP_010994435 "plasmid stabilization protein [Nostoc sp. PCC 7120]" 100.00 139 100.00 100.00 2.43e-70 REF WP_011319499 "plasmid stabilization protein [Anabaena variabilis]" 99.05 139 97.12 99.04 6.95e-68 REF YP_323253 "plastocyanin [Anabaena variabilis ATCC 29413]" 99.05 139 97.12 99.04 6.95e-68 SP O52830 "RecName: Full=Plastocyanin; Flags: Precursor [Nostoc sp. PCC 7119]" 100.00 139 100.00 100.00 2.43e-70 SP P0C178 "RecName: Full=Plastocyanin [Anabaena variabilis]" 100.00 105 100.00 100.00 1.51e-69 SP P46444 "RecName: Full=Plastocyanin; Flags: Precursor [Nostoc sp. PCC 7120]" 100.00 139 100.00 100.00 2.43e-70 SP Q3M9H8 "RecName: Full=Plastocyanin; Flags: Precursor [Anabaena variabilis ATCC 29413]" 99.05 139 97.12 99.04 6.95e-68 stop_ save_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'COPPER (I) ION' _BMRB_code CU1 _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination 'COPPER (I) ION' 1 CU1 CU Plastocyanin 89 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Plastocyanin 'Anabaena variabilis' 1172 Eubacteria . Anabaena variabilis 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 $Plastocyanin 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; To maintain the protein in reduced form small amounts (0.6 - 0.7 mM) sodium ascorbate were added. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Plastocyanin 4.1 mM . . '[U-95% 15N]' $entity_CU1 4.1 mM . . . NaCl 100 mM . . . H2O 90 % . . . D2O 10 % . . . 'sodium ascorbate' . mM 0.6 0.7 . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Plastocyanin . mM 2.8 3.2 '[U-95% 15N]' $entity_CU1 . mM 2.8 3.2 . H2O 90 % . . . D2O 10 % . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_HSQC-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-TOCSY _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_HMQC-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC-COSY _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_3D_TOCSY-HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-HMQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 n/a temperature 298 0.1 K 'ionic strength' 100 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemshift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Plastocyanin _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 GLU HA H 3.94 0.02 1 2 . 1 GLU HB2 H 1.71 0.02 2 3 . 1 GLU HB3 H 2.00 0.02 2 4 . 1 GLU HG2 H 2.00 0.02 2 5 . 1 GLU HG3 H 2.18 0.02 2 6 . 1 GLU C C 172.1 0.1 1 7 . 1 GLU CA C 55.9 0.1 1 8 . 1 GLU CB C 31.0 0.1 1 9 . 1 GLU CG C 35.8 0.1 1 10 . 2 THR H H 8.62 0.02 1 11 . 2 THR HA H 5.40 0.02 1 12 . 2 THR HB H 3.73 0.02 1 13 . 2 THR HG2 H 0.94 0.02 1 14 . 2 THR C C 173.1 0.1 1 15 . 2 THR CA C 61.2 0.1 1 16 . 2 THR CB C 70.4 0.1 1 17 . 2 THR CG2 C 21.4 0.1 1 18 . 2 THR N N 120.3 0.15 1 19 . 3 TYR H H 8.74 0.02 1 20 . 3 TYR HA H 4.67 0.02 1 21 . 3 TYR HB2 H 2.96 0.02 2 22 . 3 TYR HB3 H 2.37 0.02 2 23 . 3 TYR HD1 H 6.97 0.02 3 24 . 3 TYR HE1 H 6.85 0.02 3 25 . 3 TYR C C 174.3 0.1 1 26 . 3 TYR CA C 56.7 0.1 1 27 . 3 TYR CB C 42.5 0.1 1 28 . 3 TYR CD1 C 133.4 0.1 3 29 . 3 TYR CE1 C 117.7 0.1 3 30 . 3 TYR N N 127.4 0.15 1 31 . 4 THR H H 8.60 0.02 1 32 . 4 THR HA H 5.09 0.02 1 33 . 4 THR HB H 3.83 0.02 1 34 . 4 THR HG2 H 1.12 0.02 1 35 . 4 THR C C 174.0 0.1 1 36 . 4 THR CA C 62.6 0.1 1 37 . 4 THR CB C 70.5 0.1 1 38 . 4 THR CG2 C 21.9 0.1 1 39 . 4 THR N N 119.3 0.15 1 40 . 5 VAL H H 9.29 0.02 1 41 . 5 VAL HA H 4.42 0.02 1 42 . 5 VAL HB H 1.73 0.02 1 43 . 5 VAL HG1 H 1.22 0.02 2 44 . 5 VAL HG2 H 0.64 0.02 2 45 . 5 VAL C C 175.2 0.1 1 46 . 5 VAL CA C 61.3 0.1 1 47 . 5 VAL CB C 34.9 0.1 1 48 . 5 VAL CG1 C 21.8 0.1 2 49 . 5 VAL CG2 C 22.1 0.1 2 50 . 5 VAL N N 130.6 0.15 1 51 . 6 LYS H H 9.04 0.02 1 52 . 6 LYS HA H 4.83 0.02 1 53 . 6 LYS HB2 H 2.04 0.02 2 54 . 6 LYS HB3 H 1.79 0.02 2 55 . 6 LYS HG2 H 1.27 0.02 4 56 . 6 LYS HD2 H 1.72 0.02 4 57 . 6 LYS HE2 H 2.97 0.02 2 58 . 6 LYS C C 177.3 0.1 1 59 . 6 LYS CA C 56.7 0.1 1 60 . 6 LYS CB C 34.3 0.1 1 61 . 6 LYS CG C 25.9 0.1 1 62 . 6 LYS CD C 29.6 0.1 1 63 . 6 LYS CE C 42.0 0.1 1 64 . 6 LYS N N 127.2 0.15 1 65 . 7 LEU H H 8.82 0.02 1 66 . 7 LEU HA H 4.00 0.02 1 67 . 7 LEU HB2 H 2.16 0.02 2 68 . 7 LEU HB3 H 0.92 0.02 2 69 . 7 LEU HG H 1.61 0.02 1 70 . 7 LEU HD1 H 0.90 0.02 2 71 . 7 LEU C C 174.9 0.1 1 72 . 7 LEU CA C 54.2 0.1 1 73 . 7 LEU CB C 40.4 0.1 1 74 . 7 LEU CG C 27.0 0.1 1 75 . 7 LEU CD1 C 25.9 0.1 2 76 . 7 LEU N N 122.7 0.15 1 77 . 8 GLY H H 7.64 0.02 1 78 . 8 GLY HA2 H 4.62 0.02 2 79 . 8 GLY HA3 H 3.95 0.02 2 80 . 8 GLY C C 173.9 0.1 1 81 . 8 GLY CA C 43.6 0.1 1 82 . 8 GLY N N 115.4 0.15 1 83 . 9 SER H H 8.65 0.02 1 84 . 9 SER HA H 4.56 0.02 1 85 . 9 SER HB2 H 3.68 0.02 2 86 . 9 SER HB3 H 4.35 0.02 2 87 . 9 SER CA C 56.8 0.1 1 88 . 9 SER CB C 65.3 0.1 1 89 . 9 SER N N 120.3 0.15 1 90 . 10 ASP H H 9.45 0.02 1 91 . 10 ASP HA H 4.26 0.02 1 92 . 10 ASP HB2 H 2.68 0.02 2 93 . 10 ASP HB3 H 2.77 0.02 2 94 . 10 ASP CA C 57.8 0.1 1 95 . 10 ASP CB C 39.8 0.1 1 96 . 10 ASP N N 121.6 0.15 1 97 . 11 LYS H H 7.47 0.02 1 98 . 11 LYS HA H 4.36 0.02 1 99 . 11 LYS HB2 H 1.53 0.02 2 100 . 11 LYS HB3 H 2.00 0.02 2 101 . 11 LYS HG2 H 1.41 0.02 4 102 . 11 LYS HD2 H 1.67 0.02 4 103 . 11 LYS HE2 H 2.99 0.02 2 104 . 11 LYS C C 176.4 0.1 1 105 . 11 LYS CA C 55.7 0.1 1 106 . 11 LYS CB C 32.3 0.1 1 107 . 11 LYS CG C 25.4 0.1 1 108 . 11 LYS CD C 28.8 0.1 1 109 . 11 LYS CE C 42.0 0.1 1 110 . 11 LYS N N 116.6 0.15 1 111 . 12 GLY H H 8.29 0.02 1 112 . 12 GLY HA2 H 4.11 0.02 2 113 . 12 GLY HA3 H 3.31 0.02 2 114 . 12 GLY C C 173.2 0.1 1 115 . 12 GLY CA C 45.5 0.1 1 116 . 12 GLY N N 109.7 0.15 1 117 . 13 LEU H H 7.43 0.02 1 118 . 13 LEU HA H 4.44 0.02 1 119 . 13 LEU HB2 H 1.65 0.02 2 120 . 13 LEU HB3 H 1.41 0.02 2 121 . 13 LEU HG H 1.40 0.02 1 122 . 13 LEU HD1 H 0.85 0.02 2 123 . 13 LEU HD2 H 0.78 0.02 2 124 . 13 LEU C C 177.5 0.1 1 125 . 13 LEU CA C 54.1 0.1 1 126 . 13 LEU CB C 42.1 0.1 1 127 . 13 LEU CG C 27.8 0.1 1 128 . 13 LEU CD1 C 25.0 0.1 2 129 . 13 LEU CD2 C 22.5 0.1 2 130 . 13 LEU N N 118.1 0.15 1 131 . 14 LEU H H 8.38 0.02 1 132 . 14 LEU HA H 4.07 0.02 1 133 . 14 LEU HB2 H 1.71 0.02 2 134 . 14 LEU HB3 H 0.96 0.02 2 135 . 14 LEU HG H 1.55 0.02 1 136 . 14 LEU HD1 H 0.12 0.02 2 137 . 14 LEU HD2 H 0.69 0.02 2 138 . 14 LEU C C 174.6 0.1 1 139 . 14 LEU CA C 52.9 0.1 1 140 . 14 LEU CB C 38.9 0.1 1 141 . 14 LEU CG C 25.2 0.1 1 142 . 14 LEU CD1 C 25.5 0.1 2 143 . 14 LEU CD2 C 21.6 0.1 2 144 . 14 LEU N N 125.7 0.15 1 145 . 15 VAL H H 7.46 0.02 1 146 . 15 VAL HA H 4.69 0.02 1 147 . 15 VAL HB H 2.25 0.02 1 148 . 15 VAL HG1 H 0.82 0.02 2 149 . 15 VAL HG2 H 0.56 0.02 2 150 . 15 VAL C C 179.4 0.1 1 151 . 15 VAL CA C 58.1 0.1 1 152 . 15 VAL CB C 35.7 0.1 1 153 . 15 VAL CG1 C 22.2 0.1 2 154 . 15 VAL CG2 C 18.8 0.1 2 155 . 15 VAL N N 113.3 0.15 1 156 . 16 PHE H H 8.64 0.02 1 157 . 16 PHE HA H 5.06 0.02 1 158 . 16 PHE HB2 H 2.51 0.02 2 159 . 16 PHE HB3 H 3.14 0.02 2 160 . 16 PHE HD1 H 6.93 0.02 3 161 . 16 PHE HE1 H 7.04 0.02 3 162 . 16 PHE HZ H 7.21 0.02 1 163 . 16 PHE C C 175.8 0.1 1 164 . 16 PHE CA C 57.5 0.1 1 165 . 16 PHE CB C 40.6 0.1 1 166 . 16 PHE CD1 C 131.7 0.1 3 167 . 16 PHE CE1 C 132.3 0.1 3 168 . 16 PHE CZ C 129.2 0.1 1 169 . 16 PHE N N 120.6 0.15 1 170 . 17 GLU H H 8.97 0.02 1 171 . 17 GLU HA H 4.92 0.02 1 172 . 17 GLU HB2 H 2.08 0.02 2 173 . 17 GLU HB3 H 1.62 0.02 2 174 . 17 GLU HG2 H 2.13 0.02 2 175 . 17 GLU HG3 H 2.10 0.02 2 176 . 17 GLU CA C 52.6 0.1 1 177 . 17 GLU CB C 33.7 0.1 1 178 . 17 GLU CG C 36.6 0.1 1 179 . 17 GLU N N 122.9 0.15 1 180 . 18 PRO HA H 4.98 0.02 1 181 . 18 PRO HB2 H 2.59 0.02 2 182 . 18 PRO HB3 H 2.36 0.02 2 183 . 18 PRO HG2 H 1.87 0.02 2 184 . 18 PRO HG3 H 2.15 0.02 2 185 . 18 PRO HD2 H 4.15 0.02 2 186 . 18 PRO HD3 H 3.71 0.02 2 187 . 18 PRO C C 173.2 0.1 1 188 . 18 PRO CA C 63.8 0.1 1 189 . 18 PRO CB C 34.9 0.1 1 190 . 18 PRO CG C 24.9 0.1 1 191 . 18 PRO CD C 50.5 0.1 1 192 . 19 ALA H H 8.08 0.02 1 193 . 19 ALA HA H 4.40 0.02 1 194 . 19 ALA HB H 1.74 0.02 1 195 . 19 ALA C C 177.0 0.1 1 196 . 19 ALA CA C 52.6 0.1 1 197 . 19 ALA CB C 19.4 0.1 1 198 . 19 ALA N N 117.6 0.15 1 199 . 20 LYS H H 7.36 0.02 1 200 . 20 LYS HA H 5.53 0.02 1 201 . 20 LYS HB2 H 1.73 0.02 2 202 . 20 LYS HG2 H 1.40 0.02 4 203 . 20 LYS HD2 H 1.66 0.02 4 204 . 20 LYS HE2 H 2.96 0.02 4 205 . 20 LYS C C 175.5 0.1 1 206 . 20 LYS CA C 54.5 0.1 1 207 . 20 LYS CB C 35.4 0.1 1 208 . 20 LYS CG C 24.8 0.1 1 209 . 20 LYS CD C 29.6 0.1 1 210 . 20 LYS CE C 42.1 0.1 1 211 . 20 LYS N N 116.5 0.15 1 212 . 21 LEU H H 7.73 0.02 1 213 . 21 LEU HA H 4.54 0.02 1 214 . 21 LEU HB2 H 1.34 0.02 2 215 . 21 LEU HB3 H 1.30 0.02 2 216 . 21 LEU HG H 1.26 0.02 1 217 . 21 LEU HD1 H 0.58 0.02 2 218 . 21 LEU HD2 H 0.50 0.02 2 219 . 21 LEU C C 174.8 0.1 1 220 . 21 LEU CA C 55.0 0.1 1 221 . 21 LEU CB C 46.3 0.1 1 222 . 21 LEU CG C 26.9 0.1 1 223 . 21 LEU CD1 C 25.8 0.1 2 224 . 21 LEU CD2 C 25.4 0.1 2 225 . 21 LEU N N 122.2 0.15 1 226 . 22 THR H H 8.22 0.02 1 227 . 22 THR HA H 5.28 0.02 1 228 . 22 THR HB H 3.83 0.02 1 229 . 22 THR HG2 H 1.08 0.02 1 230 . 22 THR CA C 61.5 0.1 1 231 . 22 THR CB C 69.8 0.1 1 232 . 22 THR CG2 C 21.6 0.1 1 233 . 22 THR N N 122.0 0.15 1 234 . 23 ILE H H 8.92 0.02 1 235 . 23 ILE HA H 4.60 0.02 1 236 . 23 ILE HB H 2.21 0.02 1 237 . 23 ILE HG12 H 0.63 0.02 2 238 . 23 ILE HG13 H 0.14 0.02 2 239 . 23 ILE HG2 H 0.11 0.02 1 240 . 23 ILE HD1 H -0.47 0.02 1 241 . 23 ILE C C 173.2 0.1 1 242 . 23 ILE CA C 58.8 0.1 1 243 . 23 ILE CB C 40.5 0.1 1 244 . 23 ILE CG1 C 17.2 0.1 2 245 . 23 ILE CG2 C 25.4 0.1 2 246 . 23 ILE CD1 C 13.2 0.1 1 247 . 23 ILE N N 121.6 0.15 1 248 . 24 LYS H H 8.95 0.02 1 249 . 24 LYS HA H 4.95 0.02 1 250 . 24 LYS HB2 H 1.61 0.02 2 251 . 24 LYS HG2 H 1.54 0.02 4 252 . 24 LYS HD2 H 1.74 0.02 4 253 . 24 LYS HE2 H 3.03 0.02 2 254 . 24 LYS CA C 53.2 0.1 1 255 . 24 LYS CB C 32.3 0.1 1 256 . 24 LYS CG C 24.8 0.1 1 257 . 24 LYS CD C 29.0 0.1 1 258 . 24 LYS CE C 42.0 0.1 1 259 . 24 LYS N N 120.1 0.15 1 260 . 25 PRO HA H 3.85 0.02 1 261 . 25 PRO HB2 H 2.47 0.02 2 262 . 25 PRO HB3 H 1.89 0.02 2 263 . 25 PRO HG2 H 2.19 0.02 2 264 . 25 PRO HD2 H 3.70 0.02 2 265 . 25 PRO HD3 H 3.55 0.02 2 266 . 25 PRO C C 177.6 0.1 1 267 . 25 PRO CA C 64.6 0.1 1 268 . 25 PRO CB C 28.0 0.1 1 269 . 25 PRO CG C 26.5 0.1 1 270 . 25 PRO CD C 50.4 0.1 1 271 . 26 GLY H H 7.10 0.02 1 272 . 26 GLY HA2 H 4.32 0.02 2 273 . 26 GLY HA3 H 3.82 0.02 2 274 . 26 GLY C C 174.9 0.1 1 275 . 26 GLY CA C 45.0 0.1 1 276 . 26 GLY N N 114.6 0.15 1 277 . 27 ASP H H 7.90 0.02 1 278 . 27 ASP HA H 4.97 0.02 1 279 . 27 ASP HB2 H 3.19 0.02 2 280 . 27 ASP HB3 H 2.80 0.02 2 281 . 27 ASP C C 174.8 0.1 1 282 . 27 ASP CA C 55.2 0.1 1 283 . 27 ASP CB C 42.3 0.1 1 284 . 27 ASP N N 121.6 0.15 1 285 . 28 THR H H 8.60 0.02 1 286 . 28 THR HA H 5.24 0.02 1 287 . 28 THR HB H 4.04 0.02 1 288 . 28 THR HG2 H 1.03 0.02 1 289 . 28 THR CA C 62.0 0.1 1 290 . 28 THR CB C 71.5 0.1 1 291 . 28 THR CG2 C 21.7 0.1 1 292 . 28 THR N N 115.9 0.15 1 293 . 29 VAL H H 9.18 0.02 1 294 . 29 VAL HA H 4.54 0.02 1 295 . 29 VAL HB H 1.64 0.02 1 296 . 29 VAL HG1 H 0.72 0.02 2 297 . 29 VAL HG2 H -0.06 0.02 2 298 . 29 VAL CA C 60.7 0.1 1 299 . 29 VAL CB C 33.3 0.1 1 300 . 29 VAL CG1 C 21.7 0.1 2 301 . 29 VAL CG2 C 22.2 0.1 2 302 . 29 VAL N N 127.3 0.15 1 303 . 30 GLU H H 9.18 0.02 1 304 . 30 GLU HA H 4.51 0.02 1 305 . 30 GLU HB2 H 1.62 0.02 1 306 . 30 GLU HB3 H 1.85 0.02 1 307 . 30 GLU HG2 H 2.00 0.02 1 308 . 30 GLU HG3 H 1.85 0.02 1 309 . 30 GLU C C 173.6 0.1 1 310 . 30 GLU CA C 54.5 0.1 1 311 . 30 GLU CB C 31.3 0.1 1 312 . 30 GLU CG C 36.3 0.1 1 313 . 30 GLU N N 129.5 0.15 1 314 . 31 PHE H H 9.13 0.02 1 315 . 31 PHE HA H 5.26 0.02 1 316 . 31 PHE HB2 H 2.87 0.02 2 317 . 31 PHE HB3 H 2.74 0.02 2 318 . 31 PHE HD1 H 6.95 0.02 3 319 . 31 PHE HE1 H 6.30 0.02 3 320 . 31 PHE HZ H 6.87 0.02 1 321 . 31 PHE C C 173.9 0.1 1 322 . 31 PHE CA C 56.8 0.1 1 323 . 31 PHE CB C 39.0 0.1 1 324 . 31 PHE CD1 C 132.0 0.1 3 325 . 31 PHE CE1 C 128.5 0.1 3 326 . 31 PHE CZ C 130.6 0.1 1 327 . 31 PHE N N 126.6 0.15 1 328 . 32 LEU H H 8.93 0.02 1 329 . 32 LEU HA H 4.59 0.02 1 330 . 32 LEU HB2 H 1.63 0.02 2 331 . 32 LEU HB3 H 1.24 0.02 2 332 . 32 LEU HG H 1.34 0.02 1 333 . 32 LEU HD1 H 0.81 0.02 2 334 . 32 LEU C C 175.6 0.1 1 335 . 32 LEU CA C 53.2 0.1 1 336 . 32 LEU CB C 45.2 0.1 1 337 . 32 LEU CG C 27.4 0.1 1 338 . 32 LEU CD1 C 25.6 0.1 2 339 . 32 LEU CD2 C 23.6 0.1 2 340 . 32 LEU N N 126.0 0.15 1 341 . 33 ASN H H 9.30 0.02 1 342 . 33 ASN HA H 4.92 0.02 1 343 . 33 ASN HB2 H 3.18 0.02 2 344 . 33 ASN HB3 H 2.59 0.02 2 345 . 33 ASN HD21 H 5.17 0.02 2 346 . 33 ASN HD22 H 6.42 0.02 2 347 . 33 ASN C C 172.9 0.1 1 348 . 33 ASN CA C 54.3 0.1 1 349 . 33 ASN CB C 38.8 0.1 1 350 . 33 ASN N N 128.0 0.15 1 351 . 33 ASN ND2 N 105.5 0.15 1 352 . 34 ASN H H 8.77 0.02 1 353 . 34 ASN HA H 5.14 0.02 1 354 . 34 ASN HB2 H 3.53 0.02 2 355 . 34 ASN HB3 H 2.24 0.02 2 356 . 34 ASN HD21 H 7.72 0.02 2 357 . 34 ASN HD22 H 7.94 0.02 2 358 . 34 ASN C C 173.6 0.1 1 359 . 34 ASN CA C 55.3 0.1 1 360 . 34 ASN CB C 41.1 0.1 1 361 . 34 ASN N N 130.6 0.15 1 362 . 34 ASN ND2 N 116.1 0.15 1 363 . 35 LYS H H 8.09 0.02 1 364 . 35 LYS HA H 4.71 0.02 1 365 . 35 LYS HB2 H 1.82 0.02 2 366 . 35 LYS HB3 H 1.70 0.02 2 367 . 35 LYS HG2 H 1.32 0.02 4 368 . 35 LYS HG3 H 1.29 0.02 4 369 . 35 LYS HD2 H 1.74 0.02 4 370 . 35 LYS HE2 H 3.06 0.02 2 371 . 35 LYS CA C 53.9 0.1 1 372 . 35 LYS CB C 38.5 0.1 1 373 . 35 LYS CG C 25.8 0.1 1 374 . 35 LYS CD C 28.4 0.1 1 375 . 35 LYS CE C 42.5 0.1 1 376 . 35 LYS N N 117.6 0.15 1 377 . 36 VAL H H 8.92 0.02 1 378 . 36 VAL HA H 3.66 0.02 1 379 . 36 VAL HB H 2.41 0.02 1 380 . 36 VAL HG1 H 0.70 0.02 2 381 . 36 VAL HG2 H 0.93 0.02 2 382 . 36 VAL CA C 62.0 0.1 1 383 . 36 VAL CB C 31.3 0.1 1 384 . 36 VAL CG1 C 23.7 0.1 2 385 . 36 VAL CG2 C 20.7 0.1 2 386 . 36 VAL N N 116.0 0.15 1 387 . 37 PRO HA H 3.64 0.02 1 388 . 37 PRO HB2 H 2.18 0.02 2 389 . 37 PRO HB3 H 1.94 0.02 2 390 . 37 PRO HG2 H 1.75 0.02 2 391 . 37 PRO HG3 H 1.51 0.02 2 392 . 37 PRO HD2 H 3.51 0.02 2 393 . 37 PRO HD3 H 3.23 0.02 2 394 . 37 PRO CA C 61.6 0.1 1 395 . 37 PRO CB C 31.2 0.1 1 396 . 37 PRO CG C 27.0 0.1 1 397 . 37 PRO CD C 50.5 0.1 1 398 . 38 PRO HA H 4.90 0.02 1 399 . 38 PRO HB2 H 2.39 0.02 2 400 . 38 PRO HB3 H 1.81 0.02 2 401 . 38 PRO HG2 H 1.81 0.02 2 402 . 38 PRO HG3 H 1.74 0.02 2 403 . 38 PRO HD2 H 3.53 0.02 2 404 . 38 PRO C C 173.1 0.1 1 405 . 38 PRO CA C 62.0 0.1 1 406 . 38 PRO CB C 37.5 0.1 1 407 . 38 PRO CG C 24.7 0.1 1 408 . 38 PRO CD C 51.0 0.1 1 409 . 39 HIS H H 7.16 0.02 1 410 . 39 HIS HA H 5.96 0.02 1 411 . 39 HIS HB2 H 3.54 0.02 2 412 . 39 HIS HB3 H 2.58 0.02 2 413 . 39 HIS HD1 H 7.50 0.02 1 414 . 39 HIS HE1 H 7.05 0.02 3 415 . 39 HIS HE2 H 11.52 0.02 3 416 . 39 HIS C C 175.5 0.1 1 417 . 39 HIS CA C 54.5 0.1 1 418 . 39 HIS CB C 38.6 0.1 1 419 . 39 HIS CD2 C 119.7 0.1 1 420 . 39 HIS CE1 C 138.0 0.1 1 421 . 39 HIS N N 113.3 0.15 1 422 . 39 HIS NE2 N 165.0 0.15 1 423 . 40 ASN H H 9.83 0.02 1 424 . 40 ASN HA H 4.61 0.02 1 425 . 40 ASN HB2 H 2.69 0.02 2 426 . 40 ASN HB3 H 3.68 0.02 2 427 . 40 ASN HD21 H 7.12 0.02 2 428 . 40 ASN HD22 H 7.66 0.02 2 429 . 40 ASN C C 171.5 0.1 1 430 . 40 ASN CA C 52.7 0.1 1 431 . 40 ASN CB C 39.4 0.1 1 432 . 40 ASN N N 123.8 0.15 1 433 . 40 ASN ND2 N 106.6 0.15 1 434 . 41 VAL H H 6.92 0.02 1 435 . 41 VAL HA H 4.26 0.02 1 436 . 41 VAL HB H 1.46 0.02 1 437 . 41 VAL HG1 H 0.26 0.02 2 438 . 41 VAL HG2 H -0.23 0.02 2 439 . 41 VAL C C 173.7 0.1 1 440 . 41 VAL CA C 61.8 0.1 1 441 . 41 VAL CB C 34.8 0.1 1 442 . 41 VAL CG1 C 20.1 0.1 2 443 . 41 VAL CG2 C 20.4 0.1 2 444 . 41 VAL N N 109.7 0.15 1 445 . 42 VAL H H 9.40 0.02 1 446 . 42 VAL HA H 4.00 0.02 1 447 . 42 VAL HB H 1.48 0.02 1 448 . 42 VAL HG1 H 0.77 0.02 2 449 . 42 VAL HG2 H 0.73 0.02 2 450 . 42 VAL C C 174.2 0.1 1 451 . 42 VAL CA C 61.7 0.1 1 452 . 42 VAL CB C 34.5 0.1 1 453 . 42 VAL CG1 C 21.7 0.1 2 454 . 42 VAL CG2 C 21.5 0.1 2 455 . 42 VAL N N 129.1 0.15 1 456 . 43 PHE H H 8.69 0.02 1 457 . 43 PHE HA H 4.31 0.02 1 458 . 43 PHE HB2 H 3.29 0.02 2 459 . 43 PHE HB3 H 2.95 0.02 2 460 . 43 PHE HD1 H 7.21 0.02 3 461 . 43 PHE HE1 H 6.93 0.02 3 462 . 43 PHE HZ H 6.63 0.02 1 463 . 43 PHE CA C 57.4 0.1 1 464 . 43 PHE CB C 37.6 0.1 1 465 . 43 PHE CD1 C 132.0 0.1 3 466 . 43 PHE CE1 C 130.7 0.1 3 467 . 43 PHE CZ C 127.8 0.1 1 468 . 43 PHE N N 126.2 0.15 1 469 . 44 ASP H H 8.36 0.02 1 470 . 44 ASP HA H 4.49 0.02 1 471 . 44 ASP HB2 H 2.78 0.02 2 472 . 44 ASP HB3 H 2.47 0.02 2 473 . 44 ASP C C 177.2 0.1 1 474 . 44 ASP CA C 55.3 0.1 1 475 . 44 ASP CB C 45.3 0.1 1 476 . 44 ASP N N 124.9 0.15 1 477 . 45 ALA H H 8.60 0.02 1 478 . 45 ALA HA H 3.72 0.02 1 479 . 45 ALA HB H 1.43 0.02 1 480 . 45 ALA C C 176.1 0.1 1 481 . 45 ALA CA C 54.9 0.1 1 482 . 45 ALA CB C 19.7 0.1 1 483 . 45 ALA N N 128.9 0.15 1 484 . 46 ALA H H 8.42 0.02 1 485 . 46 ALA HA H 4.42 0.02 1 486 . 46 ALA HB H 1.42 0.02 1 487 . 46 ALA C C 175.4 0.1 1 488 . 46 ALA CA C 52.4 0.1 1 489 . 46 ALA CB C 20.6 0.1 1 490 . 46 ALA N N 118.2 0.15 1 491 . 47 LEU H H 8.64 0.02 1 492 . 47 LEU HA H 4.60 0.02 1 493 . 47 LEU HB2 H 1.80 0.02 2 494 . 47 LEU HB3 H 1.68 0.02 2 495 . 47 LEU HG H 1.64 0.02 1 496 . 47 LEU HD1 H 0.91 0.02 2 497 . 47 LEU HD2 H 0.80 0.02 2 498 . 47 LEU C C 175.3 0.1 1 499 . 47 LEU CA C 53.2 0.1 1 500 . 47 LEU CB C 39.3 0.1 1 501 . 47 LEU CG C 25.9 0.1 1 502 . 47 LEU CD1 C 25.9 0.1 2 503 . 47 LEU CD2 C 22.3 0.1 2 504 . 47 LEU N N 123.9 0.15 1 505 . 48 ASN H H 8.03 0.02 1 506 . 48 ASN HA H 5.25 0.02 1 507 . 48 ASN HB2 H 3.46 0.02 2 508 . 48 ASN HB3 H 2.22 0.02 2 509 . 48 ASN HD21 H 6.39 0.02 2 510 . 48 ASN HD22 H 7.18 0.02 2 511 . 48 ASN CA C 51.3 0.1 1 512 . 48 ASN CB C 40.3 0.1 1 513 . 48 ASN N N 115.2 0.15 1 514 . 48 ASN ND2 N 116.1 0.15 1 515 . 49 PRO HA H 4.30 0.02 1 516 . 49 PRO HB2 H 2.53 0.02 2 517 . 49 PRO HB3 H 1.50 0.02 2 518 . 49 PRO HG2 H 1.67 0.02 2 519 . 49 PRO HG3 H 1.51 0.02 2 520 . 49 PRO HD2 H 2.57 0.02 2 521 . 49 PRO HD3 H 2.27 0.02 2 522 . 49 PRO C C 176.8 0.1 1 523 . 49 PRO CA C 65.5 0.1 1 524 . 49 PRO CB C 32.8 0.1 1 525 . 49 PRO CG C 28.8 0.1 1 526 . 49 PRO CD C 49.5 0.1 1 527 . 50 ALA H H 6.96 0.02 1 528 . 50 ALA HA H 4.53 0.02 1 529 . 50 ALA HB H 1.38 0.02 1 530 . 50 ALA C C 175.5 0.1 1 531 . 50 ALA CA C 50.8 0.1 1 532 . 50 ALA CB C 20.1 0.1 1 533 . 50 ALA N N 116.2 0.15 1 534 . 51 LYS H H 7.92 0.02 1 535 . 51 LYS HA H 3.86 0.02 1 536 . 51 LYS HB2 H 1.98 0.02 2 537 . 51 LYS HG2 H 1.45 0.02 4 538 . 51 LYS HD2 H 1.67 0.02 4 539 . 51 LYS HE2 H 3.06 0.02 2 540 . 51 LYS C C 175.2 0.1 1 541 . 51 LYS CA C 57.2 0.1 1 542 . 51 LYS CB C 30.3 0.1 1 543 . 51 LYS CG C 25.0 0.1 1 544 . 51 LYS CD C 29.5 0.1 1 545 . 51 LYS CE C 42.4 0.1 1 546 . 51 LYS N N 121.2 0.15 1 547 . 52 SER H H 8.20 0.02 1 548 . 52 SER HA H 4.90 0.02 1 549 . 52 SER HB2 H 3.77 0.02 2 550 . 52 SER HB3 H 3.66 0.02 2 551 . 52 SER CA C 55.3 0.1 1 552 . 52 SER CB C 64.5 0.1 1 553 . 52 SER N N 110.5 0.15 1 554 . 53 ALA H H 9.18 0.02 1 555 . 53 ALA HA H 4.23 0.02 1 556 . 53 ALA HB H 1.51 0.02 1 557 . 53 ALA C C 180.5 0.1 1 558 . 53 ALA CA C 54.6 0.1 1 559 . 53 ALA CB C 18.4 0.1 1 560 . 53 ALA N N 134.8 0.15 1 561 . 54 ASP H H 8.40 0.02 1 562 . 54 ASP HA H 4.36 0.02 1 563 . 54 ASP HB2 H 2.62 0.02 2 564 . 54 ASP HB3 H 2.43 0.02 2 565 . 54 ASP C C 178.8 0.1 1 566 . 54 ASP CA C 57.4 0.1 1 567 . 54 ASP CB C 40.5 0.1 1 568 . 54 ASP N N 120.8 0.15 1 569 . 55 LEU H H 8.12 0.02 1 570 . 55 LEU HA H 4.08 0.02 1 571 . 55 LEU HB2 H 1.81 0.02 2 572 . 55 LEU HB3 H 1.60 0.02 2 573 . 55 LEU HG H 1.42 0.02 1 574 . 55 LEU HD1 H 1.10 0.02 2 575 . 55 LEU HD2 H 0.85 0.02 2 576 . 55 LEU C C 179.3 0.1 1 577 . 55 LEU CA C 57.3 0.1 1 578 . 55 LEU CB C 41.6 0.1 1 579 . 55 LEU CG C 27.3 0.1 1 580 . 55 LEU CD1 C 26.4 0.1 2 581 . 55 LEU CD2 C 21.6 0.1 2 582 . 55 LEU N N 124.4 0.15 1 583 . 56 ALA H H 7.54 0.02 1 584 . 56 ALA HA H 3.74 0.02 1 585 . 56 ALA HB H 1.38 0.02 1 586 . 56 ALA C C 181.0 0.1 1 587 . 56 ALA CA C 55.6 0.1 1 588 . 56 ALA CB C 18.5 0.1 1 589 . 56 ALA N N 120.3 0.15 1 590 . 57 LYS H H 8.52 0.02 1 591 . 57 LYS HA H 4.00 0.02 1 592 . 57 LYS HB2 H 1.99 0.02 2 593 . 57 LYS HB3 H 1.61 0.02 2 594 . 57 LYS HG2 H 1.46 0.02 4 595 . 57 LYS HD2 H 1.71 0.02 4 596 . 57 LYS HE2 H 2.97 0.02 2 597 . 57 LYS C C 179.9 0.1 1 598 . 57 LYS CA C 60.2 0.1 1 599 . 57 LYS CB C 32.3 0.1 1 600 . 57 LYS CG C 25.0 0.1 1 601 . 57 LYS CD C 28.4 0.1 1 602 . 57 LYS CE C 42.5 0.1 1 603 . 57 LYS N N 121.6 0.15 1 604 . 58 SER H H 7.71 0.02 1 605 . 58 SER HA H 4.24 0.02 1 606 . 58 SER HB2 H 3.96 0.02 2 607 . 58 SER C C 174.7 0.1 1 608 . 58 SER CA C 61.2 0.1 1 609 . 58 SER CB C 63.1 0.1 1 610 . 58 SER N N 115.9 0.15 1 611 . 59 LEU H H 6.86 0.02 1 612 . 59 LEU HA H 3.97 0.02 1 613 . 59 LEU HB2 H 0.75 0.02 2 614 . 59 LEU HB3 H 0.06 0.02 2 615 . 59 LEU HG H 1.44 0.02 1 616 . 59 LEU HD1 H -0.08 0.02 2 617 . 59 LEU HD2 H -0.47 0.02 2 618 . 59 LEU C C 176.4 0.1 1 619 . 59 LEU CA C 54.6 0.1 1 620 . 59 LEU CB C 42.2 0.1 1 621 . 59 LEU CG C 25.0 0.1 1 622 . 59 LEU CD1 C 26.2 0.1 2 623 . 59 LEU CD2 C 20.0 0.1 2 624 . 59 LEU N N 121.3 0.15 1 625 . 60 SER H H 6.93 0.02 1 626 . 60 SER HA H 4.38 0.02 1 627 . 60 SER HB2 H 4.09 0.02 2 628 . 60 SER HB3 H 4.15 0.02 2 629 . 60 SER HG H 5.80 0.02 1 630 . 60 SER C C 172.0 0.1 1 631 . 60 SER CA C 60.6 0.1 1 632 . 60 SER CB C 65.9 0.1 1 633 . 60 SER N N 111.8 0.15 1 634 . 61 HIS H H 9.60 0.02 1 635 . 61 HIS HA H 4.71 0.02 1 636 . 61 HIS HB2 H 3.34 0.02 2 637 . 61 HIS HB3 H 2.93 0.02 2 638 . 61 HIS HD1 H 6.76 0.02 2 639 . 61 HIS HE1 H 8.49 0.02 3 640 . 61 HIS C C 175.1 0.1 1 641 . 61 HIS CA C 54.5 0.1 1 642 . 61 HIS CB C 29.4 0.1 1 643 . 61 HIS CD2 C 119.1 0.1 1 644 . 61 HIS CE1 C 137.5 0.1 1 645 . 61 HIS N N 122.0 0.15 1 646 . 62 LYS H H 8.76 0.02 1 647 . 62 LYS HA H 3.87 0.02 1 648 . 62 LYS HB2 H 1.79 0.02 2 649 . 62 LYS HG2 H 1.42 0.02 4 650 . 62 LYS HG3 H 1.48 0.02 4 651 . 62 LYS HD2 H 1.69 0.02 4 652 . 62 LYS HE2 H 3.00 0.02 2 653 . 62 LYS C C 177.2 0.1 1 654 . 62 LYS CA C 57.7 0.1 1 655 . 62 LYS CB C 33.3 0.1 1 656 . 62 LYS CG C 25.5 0.1 1 657 . 62 LYS CD C 29.1 0.1 1 658 . 62 LYS CE C 42.0 0.1 1 659 . 62 LYS N N 123.8 0.15 1 660 . 63 GLN H H 8.36 0.02 1 661 . 63 GLN HA H 4.09 0.02 1 662 . 63 GLN HB2 H 2.02 0.02 2 663 . 63 GLN HG2 H 2.49 0.02 2 664 . 63 GLN HG3 H 2.45 0.02 2 665 . 63 GLN C C 175.7 0.1 1 666 . 63 GLN CA C 56.7 0.1 1 667 . 63 GLN CB C 28.1 0.1 1 668 . 63 GLN CG C 33.8 0.1 1 669 . 63 GLN N N 120.9 0.15 1 670 . 63 GLN NE2 N 113.3 0.15 1 671 . 64 LEU H H 8.19 0.02 1 672 . 64 LEU HA H 4.18 0.02 1 673 . 64 LEU HB2 H 1.73 0.02 2 674 . 64 LEU HB3 H 1.15 0.02 2 675 . 64 LEU HG H 1.81 0.02 1 676 . 64 LEU HD1 H 0.86 0.02 2 677 . 64 LEU HD2 H 0.66 0.02 2 678 . 64 LEU C C 177.9 0.1 1 679 . 64 LEU CA C 55.7 0.1 1 680 . 64 LEU CB C 42.2 0.1 1 681 . 64 LEU CG C 28.1 0.1 1 682 . 64 LEU CD1 C 25.4 0.1 2 683 . 64 LEU CD2 C 22.6 0.1 2 684 . 64 LEU N N 122.29 0.15 1 685 . 65 LEU H H 9.46 0.02 1 686 . 65 LEU HA H 4.40 0.02 1 687 . 65 LEU HB2 H 1.83 0.02 2 688 . 65 LEU HB3 H 1.18 0.02 2 689 . 65 LEU HG H 1.76 0.02 1 690 . 65 LEU HD1 H 0.74 0.02 2 691 . 65 LEU HD2 H 0.67 0.02 2 692 . 65 LEU C C 176.8 0.1 1 693 . 65 LEU CA C 55.2 0.1 1 694 . 65 LEU CB C 41.2 0.1 1 695 . 65 LEU CG C 27.0 0.1 1 696 . 65 LEU CD1 C 25.8 0.1 2 697 . 65 LEU CD2 C 24.3 0.1 2 698 . 65 LEU N N 125.6 0.15 1 699 . 66 MET H H 8.07 0.02 1 700 . 66 MET HA H 4.46 0.02 1 701 . 66 MET HB2 H 2.09 0.02 2 702 . 66 MET HG2 H 2.69 0.02 2 703 . 66 MET HG3 H 2.50 0.02 2 704 . 66 MET HE H 2.04 0.02 1 705 . 66 MET C C 177.3 0.1 1 706 . 66 MET CA C 56.2 0.1 1 707 . 66 MET CB C 33.5 0.1 1 708 . 66 MET CG C 31.9 0.1 1 709 . 66 MET CE C 16.3 0.1 1 710 . 66 MET N N 122.6 0.15 1 711 . 67 SER H H 8.34 0.02 1 712 . 67 SER HA H 5.09 0.02 1 713 . 67 SER HB2 H 3.84 0.02 2 714 . 67 SER HB3 H 3.63 0.02 2 715 . 67 SER CA C 56.1 0.1 1 716 . 67 SER CB C 63.8 0.1 1 717 . 67 SER N N 114.3 0.15 1 718 . 68 PRO HA H 4.03 0.02 1 719 . 68 PRO HB2 H 2.25 0.02 2 720 . 68 PRO HB3 H 1.77 0.02 2 721 . 68 PRO HG2 H 2.43 0.02 2 722 . 68 PRO HG3 H 1.99 0.02 2 723 . 68 PRO HD2 H 3.77 0.02 2 724 . 68 PRO HD3 H 3.94 0.02 2 725 . 68 PRO C C 177.1 0.1 1 726 . 68 PRO CA C 63.9 0.1 1 727 . 68 PRO CB C 31.8 0.1 1 728 . 68 PRO CG C 30.3 0.1 1 729 . 68 PRO CD C 51.6 0.1 1 730 . 69 GLY H H 8.98 0.02 1 731 . 69 GLY HA2 H 4.46 0.02 2 732 . 69 GLY HA3 H 3.65 0.02 2 733 . 69 GLY C C 174.6 0.1 1 734 . 69 GLY CA C 45.2 0.1 1 735 . 69 GLY N N 113.6 0.15 1 736 . 70 GLN H H 7.50 0.02 1 737 . 70 GLN HA H 4.43 0.02 1 738 . 70 GLN HB2 H 2.16 0.02 2 739 . 70 GLN HB3 H 2.22 0.02 2 740 . 70 GLN HG2 H 2.48 0.02 2 741 . 70 GLN HG3 H 2.57 0.02 2 742 . 70 GLN HE21 H 7.18 0.02 2 743 . 70 GLN HE22 H 7.65 0.02 2 744 . 70 GLN C C 174.5 0.1 1 745 . 70 GLN CA C 56.8 0.1 1 746 . 70 GLN CB C 31.0 0.1 1 747 . 70 GLN CG C 35.0 0.1 1 748 . 70 GLN N N 120.6 0.15 1 749 . 70 GLN NE2 N 112.2 0.15 1 750 . 71 SER H H 8.63 0.02 1 751 . 71 SER HA H 5.74 0.02 1 752 . 71 SER HB2 H 3.80 0.02 2 753 . 71 SER HB3 H 3.70 0.02 2 754 . 71 SER C C 173.6 0.1 1 755 . 71 SER CA C 56.4 0.1 1 756 . 71 SER CB C 67.4 0.1 1 757 . 71 SER N N 116.7 0.15 1 758 . 72 THR H H 8.70 0.02 1 759 . 72 THR HA H 4.62 0.02 1 760 . 72 THR HB H 3.75 0.02 1 761 . 72 THR HG2 H 0.83 0.02 1 762 . 72 THR C C 171.9 0.1 1 763 . 72 THR CA C 60.6 0.1 1 764 . 72 THR CB C 69.2 0.1 1 765 . 72 THR CG2 C 19.1 0.1 1 766 . 72 THR N N 116.9 0.15 1 767 . 73 SER H H 8.13 0.02 1 768 . 73 SER HA H 5.68 0.02 1 769 . 73 SER HB2 H 3.60 0.02 2 770 . 73 SER HB3 H 3.64 0.02 2 771 . 73 SER C C 173.6 0.1 1 772 . 73 SER CA C 57.5 0.1 1 773 . 73 SER CB C 66.0 0.1 1 774 . 73 SER N N 118.6 0.15 1 775 . 74 THR H H 9.49 0.02 1 776 . 74 THR HA H 4.71 0.02 1 777 . 74 THR HB H 4.10 0.02 1 778 . 74 THR HG2 H 0.86 0.02 1 779 . 74 THR C C 173.2 0.1 1 780 . 74 THR CA C 62.2 0.1 1 781 . 74 THR CB C 72.5 0.1 1 782 . 74 THR CG2 C 24.0 0.1 1 783 . 74 THR N N 121.9 0.15 1 784 . 75 THR H H 9.10 0.02 1 785 . 75 THR HA H 4.88 0.02 1 786 . 75 THR HB H 3.79 0.02 1 787 . 75 THR HG2 H 0.97 0.02 1 788 . 75 THR C C 174.2 0.1 1 789 . 75 THR CA C 61.9 0.1 1 790 . 75 THR CB C 69.6 0.1 1 791 . 75 THR CG2 C 21.4 0.1 1 792 . 75 THR N N 127.8 0.15 1 793 . 76 PHE H H 9.15 0.02 1 794 . 76 PHE HA H 4.05 0.02 1 795 . 76 PHE HB2 H 3.08 0.02 2 796 . 76 PHE HB3 H 2.36 0.02 2 797 . 76 PHE HD1 H 6.72 0.02 3 798 . 76 PHE HE1 H 6.10 0.02 3 799 . 76 PHE HZ H 6.63 0.02 1 800 . 76 PHE CA C 56.5 0.1 1 801 . 76 PHE CB C 38.2 0.1 1 802 . 76 PHE CD1 C 130.7 0.1 3 803 . 76 PHE CE1 C 130.6 0.1 3 804 . 76 PHE CZ C 129.1 0.1 1 805 . 76 PHE N N 132.3 0.15 1 806 . 77 PRO HA H 4.40 0.02 1 807 . 77 PRO HB2 H 2.37 0.02 2 808 . 77 PRO HB3 H 2.09 0.02 2 809 . 77 PRO HG2 H 1.91 0.02 2 810 . 77 PRO HG3 H 2.00 0.02 2 811 . 77 PRO HD2 H 3.29 0.02 2 812 . 77 PRO HD3 H 3.79 0.02 2 813 . 77 PRO C C 177.3 0.1 1 814 . 77 PRO CA C 62.1 0.1 1 815 . 77 PRO CB C 32.7 0.1 1 816 . 77 PRO CG C 27.5 0.1 1 817 . 77 PRO CD C 50.4 0.1 1 818 . 78 ALA H H 8.82 0.02 1 819 . 78 ALA HA H 3.75 0.02 1 820 . 78 ALA HB H 1.39 0.02 1 821 . 78 ALA C C 176.8 0.1 1 822 . 78 ALA CA C 54.5 0.1 1 823 . 78 ALA CB C 18.1 0.1 1 824 . 78 ALA N N 123.9 0.15 1 825 . 79 ASP H H 7.97 0.02 1 826 . 79 ASP HA H 4.58 0.02 1 827 . 79 ASP HB2 H 2.94 0.02 2 828 . 79 ASP HB3 H 2.44 0.02 2 829 . 79 ASP C C 176.0 0.1 1 830 . 79 ASP CA C 51.6 0.1 1 831 . 79 ASP CB C 39.5 0.1 1 832 . 79 ASP N N 113.8 0.15 1 833 . 80 ALA H H 7.53 0.02 1 834 . 80 ALA HA H 4.39 0.02 1 835 . 80 ALA HB H 1.49 0.02 1 836 . 80 ALA CA C 50.7 0.1 1 837 . 80 ALA CB C 17.3 0.1 1 838 . 80 ALA N N 125.2 0.15 1 839 . 81 PRO HA H 4.34 0.02 1 840 . 81 PRO HB2 H 2.31 0.02 2 841 . 81 PRO HB3 H 1.77 0.02 2 842 . 81 PRO HG2 H 1.93 0.02 2 843 . 81 PRO HG3 H 2.00 0.02 2 844 . 81 PRO HD2 H 3.93 0.02 2 845 . 81 PRO HD3 H 3.84 0.02 2 846 . 81 PRO CA C 62.3 0.1 1 847 . 81 PRO CB C 32.1 0.1 1 848 . 81 PRO CG C 27.5 0.1 1 849 . 81 PRO CD C 50.4 0.1 1 850 . 82 ALA H H 8.35 0.02 1 851 . 82 ALA HA H 4.14 0.02 1 852 . 82 ALA HB H 1.39 0.02 1 853 . 82 ALA C C 177.3 0.1 1 854 . 82 ALA CA C 52.3 0.1 1 855 . 82 ALA CB C 19.0 0.1 1 856 . 82 ALA N N 125.3 0.15 1 857 . 83 GLY H H 8.82 0.02 1 858 . 83 GLY HA2 H 4.70 0.02 2 859 . 83 GLY HA3 H 3.82 0.02 2 860 . 83 GLY C C 172.5 0.1 1 861 . 83 GLY CA C 43.6 0.1 1 862 . 83 GLY N N 108.1 0.15 1 863 . 84 GLU H H 8.46 0.02 1 864 . 84 GLU HA H 4.98 0.02 1 865 . 84 GLU HB2 H 1.92 0.02 2 866 . 84 GLU HB3 H 1.87 0.02 2 867 . 84 GLU HG2 H 2.25 0.02 2 868 . 84 GLU C C 176.1 0.1 1 869 . 84 GLU CA C 56.7 0.1 1 870 . 84 GLU CB C 36.3 0.1 1 871 . 84 GLU CG C 37.3 0.1 1 872 . 84 GLU N N 120.5 0.15 1 873 . 85 TYR H H 10.14 0.02 1 874 . 85 TYR HA H 5.23 0.02 1 875 . 85 TYR HB2 H 3.68 0.02 2 876 . 85 TYR HB3 H 3.17 0.02 2 877 . 85 TYR HD1 H 7.35 0.02 3 878 . 85 TYR HE1 H 6.69 0.02 3 879 . 85 TYR HH H 9.54 0.02 1 880 . 85 TYR C C 175.9 0.1 1 881 . 85 TYR CA C 57.1 0.1 1 882 . 85 TYR CB C 39.4 0.1 1 883 . 85 TYR N N 126.2 0.15 1 884 . 86 THR H H 8.60 0.02 1 885 . 86 THR HA H 5.03 0.02 1 886 . 86 THR HB H 4.26 0.02 1 887 . 86 THR HG2 H 1.29 0.02 1 888 . 86 THR C C 173.5 0.1 1 889 . 86 THR CA C 64.0 0.1 1 890 . 86 THR CB C 69.6 0.1 1 891 . 86 THR CG2 C 21.0 0.1 1 892 . 86 THR N N 122.2 0.15 1 893 . 87 PHE H H 8.54 0.02 1 894 . 87 PHE HA H 5.07 0.02 1 895 . 87 PHE HB2 H 1.51 0.02 2 896 . 87 PHE HB3 H 1.08 0.02 2 897 . 87 PHE HD1 H 6.22 0.02 3 898 . 87 PHE HE1 H 5.89 0.02 3 899 . 87 PHE HZ H 6.58 0.02 1 900 . 87 PHE CA C 54.7 0.1 1 901 . 87 PHE CB C 40.3 0.1 1 902 . 87 PHE CD1 C 131.8 0.1 3 903 . 87 PHE CE1 C 129.7 0.1 3 904 . 87 PHE CZ C 126.9 0.1 1 905 . 87 PHE N N 127.1 0.15 1 906 . 88 TYR H H 8.91 0.02 1 907 . 88 TYR HA H 5.31 0.02 1 908 . 88 TYR HB2 H 3.21 0.02 2 909 . 88 TYR HB3 H 3.06 0.02 2 910 . 88 TYR HD1 H 6.62 0.02 3 911 . 88 TYR HE1 H 6.74 0.02 3 912 . 88 TYR C C 171.9 0.1 1 913 . 88 TYR CA C 55.3 0.1 1 914 . 88 TYR CB C 40.8 0.1 1 915 . 88 TYR CD1 C 133.1 0.1 3 916 . 88 TYR CE1 C 117.3 0.1 3 917 . 88 TYR N N 116.0 0.15 1 918 . 89 CYS H H 7.72 0.02 1 919 . 89 CYS HA H 5.28 0.02 1 920 . 89 CYS HB2 H 3.33 0.02 2 921 . 89 CYS HB3 H 2.88 0.02 2 922 . 89 CYS C C 178.5 0.1 1 923 . 89 CYS CA C 56.9 0.1 1 924 . 89 CYS CB C 33.4 0.1 1 925 . 89 CYS N N 125.9 0.15 1 926 . 90 GLU H H 9.99 0.02 1 927 . 90 GLU HA H 4.27 0.02 1 928 . 90 GLU HB2 H 2.47 0.02 2 929 . 90 GLU HB3 H 2.05 0.02 2 930 . 90 GLU HG2 H 2.70 0.02 2 931 . 90 GLU HG3 H 2.37 0.02 2 932 . 90 GLU CA C 61.8 0.1 1 933 . 90 GLU CB C 27.5 0.1 1 934 . 90 GLU CG C 39.7 0.1 1 935 . 90 GLU N N 126.3 0.15 1 936 . 91 PRO HA H 4.11 0.02 1 937 . 91 PRO HB2 H 1.78 0.02 2 938 . 91 PRO HB3 H 1.08 0.02 2 939 . 91 PRO HG2 H 1.65 0.02 2 940 . 91 PRO HG3 H 1.58 0.02 2 941 . 91 PRO HD2 H 3.33 0.02 2 942 . 91 PRO HD3 H 5.26 0.02 2 943 . 91 PRO C C 179.5 0.1 1 944 . 91 PRO CA C 66.2 0.1 1 945 . 91 PRO CB C 30.4 0.1 1 946 . 91 PRO CG C 27.7 0.1 1 947 . 91 PRO CD C 49.7 0.1 1 948 . 92 HIS H H 8.55 0.02 1 949 . 92 HIS HA H 5.14 0.02 1 950 . 92 HIS HB2 H 3.40 0.02 2 951 . 92 HIS HB3 H 3.80 0.02 2 952 . 92 HIS HD1 H 7.12 0.02 2 953 . 92 HIS HE1 H 7.57 0.02 3 954 . 92 HIS C C 177.2 0.1 1 955 . 92 HIS CA C 56.0 0.1 1 956 . 92 HIS CB C 32.9 0.1 1 957 . 92 HIS CD2 C 116.2 0.1 1 958 . 92 HIS CE1 C 138.6 0.1 1 959 . 92 HIS N N 116.4 0.15 1 960 . 93 ARG H H 8.43 0.02 1 961 . 93 ARG HA H 3.90 0.02 1 962 . 93 ARG HB2 H 2.43 0.02 2 963 . 93 ARG HG2 H 1.40 0.02 2 964 . 93 ARG HG3 H 1.16 0.02 2 965 . 93 ARG HD2 H 2.60 0.02 2 966 . 93 ARG HD3 H 2.16 0.02 2 967 . 93 ARG HE H 6.66 0.02 1 968 . 93 ARG CA C 61.0 0.1 1 969 . 93 ARG CB C 30.2 0.1 1 970 . 93 ARG CG C 26.2 0.1 1 971 . 93 ARG CD C 43.5 0.1 1 972 . 93 ARG N N 130.1 0.15 1 973 . 93 ARG NE N 85.6 0.15 1 974 . 94 GLY H H 9.07 0.02 1 975 . 94 GLY HA2 H 3.85 0.02 2 976 . 94 GLY C C 174.5 0.1 1 977 . 94 GLY CA C 46.2 0.1 1 978 . 94 GLY N N 108.3 0.15 1 979 . 95 ALA H H 7.51 0.02 1 980 . 95 ALA HA H 4.57 0.02 1 981 . 95 ALA HB H 1.61 0.02 1 982 . 95 ALA C C 178.1 0.1 1 983 . 95 ALA CA C 51.4 0.1 1 984 . 95 ALA CB C 19.5 0.1 1 985 . 95 ALA N N 122.4 0.15 1 986 . 96 GLY H H 8.04 0.02 1 987 . 96 GLY HA2 H 4.49 0.02 2 988 . 96 GLY HA3 H 3.76 0.02 2 989 . 96 GLY C C 174.1 0.1 1 990 . 96 GLY CA C 45.1 0.1 1 991 . 96 GLY N N 107.1 0.15 1 992 . 97 MET H H 7.60 0.02 1 993 . 97 MET HA H 4.50 0.02 1 994 . 97 MET HB2 H 2.17 0.02 2 995 . 97 MET HB3 H 1.37 0.02 2 996 . 97 MET HG2 H 1.89 0.02 2 997 . 97 MET HG3 H 1.44 0.02 2 998 . 97 MET HE H 0.76 0.02 1 999 . 97 MET C C 171.9 0.1 1 1000 . 97 MET CA C 57.9 0.1 1 1001 . 97 MET CB C 30.8 0.1 1 1002 . 97 MET CG C 37.2 0.1 1 1003 . 97 MET CE C 19.2 0.1 1 1004 . 97 MET N N 125.1 0.15 1 1005 . 98 VAL H H 7.92 0.02 1 1006 . 98 VAL HA H 4.87 0.02 1 1007 . 98 VAL HB H 1.92 0.02 1 1008 . 98 VAL HG1 H 1.02 0.02 2 1009 . 98 VAL HG2 H 0.97 0.02 2 1010 . 98 VAL C C 175.3 0.1 1 1011 . 98 VAL CA C 60.9 0.1 1 1012 . 98 VAL CB C 36.5 0.1 1 1013 . 98 VAL CG1 C 21.2 0.1 2 1014 . 98 VAL CG2 C 20.9 0.1 2 1015 . 98 VAL N N 126.6 0.15 1 1016 . 99 GLY H H 8.93 0.02 1 1017 . 99 GLY HA2 H 4.65 0.02 2 1018 . 99 GLY HA3 H 2.51 0.02 2 1019 . 99 GLY C C 171.6 0.1 1 1020 . 99 GLY CA C 44.1 0.1 1 1021 . 99 GLY N N 118.7 0.15 1 1022 . 100 LYS H H 8.23 0.02 1 1023 . 100 LYS HA H 5.34 0.02 1 1024 . 100 LYS HB2 H 1.69 0.02 2 1025 . 100 LYS HB3 H 1.60 0.02 2 1026 . 100 LYS HG2 H 1.34 0.02 4 1027 . 100 LYS HD2 H 1.60 0.02 4 1028 . 100 LYS HD3 H 1.49 0.02 4 1029 . 100 LYS HE2 H 2.82 0.02 2 1030 . 100 LYS HE3 H 2.86 0.02 2 1031 . 100 LYS CA C 55.4 0.1 1 1032 . 100 LYS CB C 37.0 0.1 1 1033 . 100 LYS CG C 24.7 0.1 1 1034 . 100 LYS CD C 29.3 0.1 1 1035 . 100 LYS CE C 42.0 0.1 1 1036 . 100 LYS N N 118.3 0.15 1 1037 . 101 ILE H H 9.45 0.02 1 1038 . 101 ILE HA H 4.94 0.02 1 1039 . 101 ILE HB H 1.77 0.02 1 1040 . 101 ILE HG12 H 1.17 0.02 2 1041 . 101 ILE HG2 H 0.38 0.02 1 1042 . 101 ILE HD1 H 0.76 0.02 1 1043 . 101 ILE C C 175.3 0.1 1 1044 . 101 ILE CA C 59.1 0.1 1 1045 . 101 ILE CB C 42.3 0.1 1 1046 . 101 ILE CG1 C 18.1 0.1 2 1047 . 101 ILE CG2 C 29.8 0.1 2 1048 . 101 ILE CD1 C 14.3 0.1 1 1049 . 101 ILE N N 128.3 0.15 1 1050 . 102 THR H H 9.22 0.02 1 1051 . 102 THR HA H 5.05 0.02 1 1052 . 102 THR HB H 4.11 0.02 1 1053 . 102 THR HG2 H 1.03 0.02 1 1054 . 102 THR C C 173.3 0.1 1 1055 . 102 THR CA C 61.9 0.1 1 1056 . 102 THR CB C 69.8 0.1 1 1057 . 102 THR CG2 C 21.0 0.1 1 1058 . 102 THR N N 126.7 0.15 1 1059 . 103 VAL H H 9.30 0.02 1 1060 . 103 VAL HA H 4.17 0.02 1 1061 . 103 VAL HB H 2.35 0.02 1 1062 . 103 VAL HG1 H 0.65 0.02 2 1063 . 103 VAL HG2 H 0.32 0.02 2 1064 . 103 VAL C C 176.0 0.1 1 1065 . 103 VAL CA C 61.1 0.1 1 1066 . 103 VAL CB C 32.0 0.1 1 1067 . 103 VAL CG1 C 21.3 0.1 2 1068 . 103 VAL CG2 C 23.8 0.1 2 1069 . 103 VAL N N 129.4 0.15 1 1070 . 104 ALA H H 9.22 0.02 1 1071 . 104 ALA HA H 4.42 0.02 1 1072 . 104 ALA HB H 1.28 0.02 1 1073 . 104 ALA C C 175.5 0.1 1 1074 . 104 ALA CA C 52.0 0.1 1 1075 . 104 ALA CB C 20.5 0.1 1 1076 . 104 ALA N N 134.4 0.15 1 1077 . 105 GLY H H 7.78 0.02 1 1078 . 105 GLY HA2 H 3.82 0.02 2 1079 . 105 GLY HA3 H 3.69 0.02 2 1080 . 105 GLY CA C 45.9 0.1 1 1081 . 105 GLY N N 114.6 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 56 55 '102,101' '204,203,202' '252,251' '369,368,367' '538,537' '594,595' '649,650,651' '1026,1027,1028' stop_ save_ save_chemshift_2 _Saveframe_category assigned_chemical_shifts _Details ; These values are of the second folded conformation of cisPro 38 - His 39 peptide bond. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Plastocyanin _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 . 37 PRO CG C 24.2 0.1 1 2 . 64 LEU H H 8.24 0.02 1 3 . 64 LEU HA H 4.21 0.02 1 4 . 64 LEU CA C 55.6 0.1 1 5 . 64 LEU N N 122.24 0.15 1 stop_ save_ save_T1_relaxation _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Hz _T1_value_units ns _Mol_system_component_name Plastocyanin _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 TYR N . . 2 4 THR CA . . 3 4 THR N . . 4 5 VAL N . . 5 6 LYS CA . . 6 6 LYS N . . 7 7 LEU N . . 8 8 GLY N . . 9 10 ASP CA . . 10 10 ASP N . . 11 11 LYS CA . . 12 11 LYS N . . 13 12 GLY N . . 14 13 LEU CA . . 15 13 LEU N . . 16 14 LEU CA . . 17 14 LEU N . . 18 15 VAL N . . 19 16 PHE CA . . 20 16 PHE N . . 21 17 GLU CA . . 22 17 GLU N . . 23 18 PRO CA . . 24 19 ALA CA . . 25 20 LYS N . . 26 21 LEU CA . . 27 21 LEU N . . 28 22 THR CA . . 29 22 THR N . . 30 23 ILE CA . . 31 23 ILE N . . 32 24 LYS CA . . 33 24 LYS N . . 34 25 PRO CA . . 35 26 GLY N . . 36 27 ASP CA . . 37 27 ASP N . . 38 28 THR CA . . 39 28 THR N . . 40 29 VAL N . . 41 30 GLU CA . . 42 30 GLU N . . 43 31 PHE N . . 44 32 LEU CA . . 45 32 LEU N . . 46 33 ASN N . . 47 34 ASN CA . . 48 34 ASN N . . 49 36 VAL CA . . 50 37 PRO CA . . 51 38 PRO CA . . 52 39 HIS CA . . 53 39 HIS N . . 54 40 ASN CA . . 55 40 ASN N . . 56 41 VAL CA . . 57 41 VAL N . . 58 42 VAL CA . . 59 42 VAL N . . 60 43 PHE CA . . 61 43 PHE N . . 62 44 ASP N . . 63 45 ALA CA . . 64 45 ALA N . . 65 46 ALA CA . . 66 46 ALA N . . 67 47 LEU CA . . 68 47 LEU N . . 69 48 ASN N . . 70 49 PRO CA . . 71 50 ALA CA . . 72 50 ALA N . . 73 51 LYS N . . 74 52 SER CA . . 75 52 SER N . . 76 53 ALA CA . . 77 53 ALA N . . 78 54 ASP CA . . 79 54 ASP N . . 80 55 LEU CA . . 81 55 LEU N . . 82 56 ALA CA . . 83 56 ALA N . . 84 57 LYS CA . . 85 57 LYS N . . 86 58 SER CA . . 87 58 SER N . . 88 59 LEU CA . . 89 59 LEU N . . 90 60 SER CA . . 91 60 SER N . . 92 61 HIS N . . 93 62 LYS CA . . 94 62 LYS N . . 95 63 GLN N . . 96 64 LEU N . . 97 65 LEU N . . 98 66 MET N . . 99 67 SER CA . . 100 67 SER N . . 101 68 PRO CA . . 102 69 GLY N . . 103 70 GLN CA . . 104 70 GLN N . . 105 71 SER N . . 106 72 THR CA . . 107 72 THR N . . 108 73 SER CA . . 109 73 SER N . . 110 74 THR CA . . 111 74 THR N . . 112 75 THR CA . . 113 75 THR N . . 114 76 PHE CA . . 115 76 PHE N . . 116 77 PRO CA . . 117 78 ALA CA . . 118 78 ALA N . . 119 79 ASP CA . . 120 79 ASP N . . 121 80 ALA CA . . 122 80 ALA N . . 123 81 PRO CA . . 124 82 ALA CA . . 125 82 ALA N . . 126 83 GLY N . . 127 84 GLU CA . . 128 84 GLU N . . 129 85 TYR CA . . 130 85 TYR N . . 131 86 THR CA . . 132 86 THR N . . 133 87 PHE CA . . 134 87 PHE N . . 135 88 TYR CA . . 136 89 CYS CA . . 137 89 CYS N . . 138 90 GLU CA . . 139 90 GLU N . . 140 91 PRO CA . . 141 92 HIS CA . . 142 92 HIS N . . 143 93 ARG CA . . 144 93 ARG N . . 145 94 GLY N . . 146 95 ALA CA . . 147 95 ALA N . . 148 96 GLY N . . 149 97 MET CA . . 150 97 MET N . . 151 98 VAL N . . 152 99 GLY N . . 153 100 LYS CA . . 154 100 LYS N . . 155 101 ILE CA . . 156 101 ILE N . . 157 102 THR CA . . 158 102 THR N . . 159 103 VAL CA . . 160 103 VAL N . . 161 104 ALA CA . . 162 104 ALA N . . 163 105 GLY N . . stop_ save_ save_T2_relaxation_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nx _T2_value_units s-1 _Mol_system_component_name Plastocyanin _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 TYR N 7.930 0.070 . . 2 4 THR CA 22.700 1.400 . . 3 4 THR N 7.361 0.039 . . 4 5 VAL N 7.320 0.100 . . 5 6 LYS CA 27.800 3.000 . . 6 6 LYS N 7.758 0.029 . . 7 7 LEU N 7.790 0.040 . . 8 8 GLY N 8.250 0.060 . . 9 10 ASP CA 29.800 2.200 . . 10 10 ASP N 8.930 0.090 . . 11 11 LYS CA 19.000 1.200 . . 12 11 LYS N 11.760 0.230 . . 13 12 GLY N 8.460 0.110 . . 14 13 LEU CA 20.500 2.000 . . 15 13 LEU N 8.470 0.070 . . 16 14 LEU CA 30.700 3.000 . . 17 14 LEU N 7.462 0.028 . . 18 15 VAL N 8.076 0.039 . . 19 16 PHE CA 25.600 2.900 . . 20 16 PHE N 8.546 0.035 . . 21 17 GLU CA 23.600 2.700 . . 22 17 GLU N 7.726 0.041 . . 23 18 PRO CA 25.400 2.200 . . 24 19 ALA CA 24.500 0.800 . . 25 20 LYS N 7.524 0.012 . . 26 21 LEU CA 23.500 1.200 . . 27 21 LEU N 7.740 0.050 . . 28 22 THR CA 21.100 2.100 . . 29 22 THR N 7.720 0.050 . . 30 23 ILE CA 21.800 1.500 . . 31 23 ILE N 8.100 0.050 . . 32 24 LYS CA 26.500 2.100 . . 33 24 LYS N 8.210 0.040 . . 34 25 PRO CA 22.800 1.800 . . 35 26 GLY N 7.530 0.070 . . 36 27 ASP CA 23.200 0.800 . . 37 27 ASP N 8.360 0.060 . . 38 28 THR CA 28.100 2.200 . . 39 28 THR N 8.480 0.080 . . 40 29 VAL N 8.280 0.050 . . 41 30 GLU CA 26.100 1.300 . . 42 30 GLU N 7.710 0.060 . . 43 31 PHE N 7.720 0.060 . . 44 32 LEU CA 24.400 0.800 . . 45 32 LEU N 7.642 0.035 . . 46 33 ASN N 7.810 0.130 . . 47 34 ASN CA 26.800 2.600 . . 48 34 ASN N 7.630 0.050 . . 49 36 VAL CA 28.100 2.500 . . 50 37 PRO CA 28.100 2.500 . . 51 38 PRO CA 24.500 1.800 . . 52 39 HIS CA 29.200 3.000 . . 53 39 HIS N 7.900 0.130 . . 54 40 ASN CA 24.800 1.400 . . 55 40 ASN N 7.640 0.060 . . 56 41 VAL CA 25.600 1.500 . . 57 41 VAL N 7.660 0.110 . . 58 42 VAL CA 20.600 1.900 . . 59 42 VAL N 7.850 0.080 . . 60 43 PHE CA 26.100 0.800 . . 61 43 PHE N 8.090 0.050 . . 62 44 ASP N 8.690 0.090 . . 63 45 ALA CA 23.600 2.300 . . 64 45 ALA N 8.360 0.080 . . 65 46 ALA CA 24.500 0.800 . . 66 46 ALA N 8.510 0.060 . . 67 47 LEU CA 24.400 0.800 . . 68 47 LEU N 7.560 0.050 . . 69 48 ASN N 7.886 0.030 . . 70 49 PRO CA 24.700 2.200 . . 71 50 ALA CA 22.800 2.500 . . 72 50 ALA N 8.070 0.050 . . 73 51 LYS N 8.460 0.080 . . 74 52 SER CA 23.400 0.900 . . 75 52 SER N 7.860 0.080 . . 76 53 ALA CA 24.400 1.000 . . 77 53 ALA N 10.000 0.180 . . 78 54 ASP CA 26.500 0.500 . . 79 54 ASP N 9.810 0.110 . . 80 55 LEU CA 28.300 1.900 . . 81 55 LEU N 8.870 0.070 . . 82 56 ALA CA 26.400 2.900 . . 83 56 ALA N 8.710 0.090 . . 84 57 LYS CA 27.800 1.600 . . 85 57 LYS N 8.570 0.050 . . 86 58 SER CA 26.800 2.200 . . 87 58 SER N 8.240 0.340 . . 88 59 LEU CA 30.000 3.500 . . 89 59 LEU N 8.380 0.060 . . 90 60 SER CA 21.700 2.200 . . 91 60 SER N 8.150 0.080 . . 92 61 HIS N 8.180 0.060 . . 93 62 LYS CA 23.700 2.000 . . 94 62 LYS N 9.020 0.090 . . 95 63 GLN N 8.530 0.090 . . 96 64 LEU N 7.420 0.080 . . 97 65 LEU N 7.290 0.070 . . 98 66 MET N 7.290 0.017 . . 99 67 SER CA 23.100 0.600 . . 100 67 SER N 7.588 0.037 . . 101 68 PRO CA 17.800 1.700 . . 102 69 GLY N 6.794 0.040 . . 103 70 GLN CA 23.800 1.600 . . 104 70 GLN N 7.870 0.060 . . 105 71 SER N 7.289 0.019 . . 106 72 THR CA 26.900 1.800 . . 107 72 THR N 8.020 0.050 . . 108 73 SER CA 25.800 1.300 . . 109 73 SER N 8.260 0.090 . . 110 74 THR CA 21.200 2.100 . . 111 74 THR N 8.330 0.060 . . 112 75 THR CA 23.200 2.000 . . 113 75 THR N 7.970 0.060 . . 114 76 PHE CA 23.300 1.300 . . 115 76 PHE N 8.060 0.060 . . 116 77 PRO CA 23.300 1.700 . . 117 78 ALA CA 21.600 2.400 . . 118 78 ALA N 7.450 0.070 . . 119 79 ASP CA 22.700 1.300 . . 120 79 ASP N 7.288 0.030 . . 121 80 ALA CA 22.200 2.100 . . 122 80 ALA N 7.600 0.070 . . 123 81 PRO CA 23.900 2.100 . . 124 82 ALA CA 26.100 2.900 . . 125 82 ALA N 7.840 0.060 . . 126 83 GLY N 7.420 0.050 . . 127 84 GLU CA 25.500 3.900 . . 128 84 GLU N 7.500 0.060 . . 129 85 TYR CA 29.000 1.500 . . 130 85 TYR N 7.820 0.040 . . 131 86 THR CA 25.300 2.300 . . 132 86 THR N 9.070 0.090 . . 133 87 PHE CA 16.400 4.200 . . 134 87 PHE N 8.480 0.070 . . 135 88 TYR CA 22.300 1.200 . . 136 89 CYS CA 28.600 1.900 . . 137 89 CYS N 8.462 0.023 . . 138 90 GLU CA 25.600 1.500 . . 139 90 GLU N 7.840 0.070 . . 140 91 PRO CA 25.000 1.300 . . 141 92 HIS CA 23.110 0.290 . . 142 92 HIS N 9.470 0.060 . . 143 93 ARG CA 24.800 1.900 . . 144 93 ARG N 8.410 0.090 . . 145 94 GLY N 10.310 0.150 . . 146 95 ALA CA 22.700 1.300 . . 147 95 ALA N 8.010 0.060 . . 148 96 GLY N 8.050 0.090 . . 149 97 MET CA 26.700 3.500 . . 150 97 MET N 8.964 0.038 . . 151 98 VAL N 8.470 0.050 . . 152 99 GLY N 8.370 0.050 . . 153 100 LYS CA 22.300 1.200 . . 154 100 LYS N 8.167 0.027 . . 155 101 ILE CA 21.900 2.200 . . 156 101 ILE N 7.640 0.070 . . 157 102 THR CA 19.400 2.300 . . 158 102 THR N 8.230 0.070 . . 159 103 VAL CA 24.400 2.300 . . 160 103 VAL N 7.670 0.100 . . 161 104 ALA CA 14.100 1.300 . . 162 104 ALA N 7.940 0.080 . . 163 105 GLY N 2.658 0.023 . . stop_ save_ save_heteronuclear_NOE _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name Plastocyanin _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 TYR 0.748 0.022 4 THR 1.261 0.116 4 THR 0.709 0.007 5 VAL 0.765 0.023 6 LYS 1.683 0.251 6 LYS 0.739 0.017 7 LEU 0.760 0.011 8 GLY 0.756 0.011 10 ASP 1.185 0.326 10 ASP 0.698 0.012 11 LYS 1.116 0.162 11 LYS 0.720 0.024 12 GLY 0.722 0.008 13 LEU 1.289 0.156 13 LEU 0.703 0.005 14 LEU 1.383 0.107 14 LEU 0.764 0.011 15 VAL 0.747 0.008 16 PHE 1.406 0.203 16 PHE 0.750 0.092 17 GLU 1.191 0.114 17 GLU 0.738 0.009 18 PRO 1.252 0.080 19 ALA 1.171 0.058 20 LYS 0.720 0.024 21 LEU 1.128 0.162 21 LEU 0.725 0.008 22 THR 1.328 0.296 22 THR 0.663 0.008 23 ILE 1.095 0.059 23 ILE 0.765 0.009 24 LYS 1.494 0.111 24 LYS 0.757 0.007 25 PRO 1.105 0.103 26 GLY 0.735 0.006 27 ASP 1.353 0.124 27 ASP 0.755 0.018 28 THR 1.356 0.080 28 THR 0.767 0.012 29 VAL 0.766 0.016 30 GLU 1.174 0.297 30 GLU 0.776 0.021 31 PHE 0.737 0.017 32 LEU 1.195 0.056 32 LEU 0.761 0.046 33 ASN 0.768 0.026 34 ASN 1.095 0.100 34 ASN 0.760 0.010 36 VAL 1.539 0.079 37 PRO 1.539 0.079 38 PRO 1.276 0.102 39 HIS 1.163 0.075 39 HIS 0.737 0.010 40 ASN 1.144 0.095 40 ASN 0.752 0.007 41 VAL 1.268 0.122 41 VAL 0.766 0.006 42 VAL 1.095 0.076 42 VAL 0.752 0.024 43 PHE 1.206 0.118 43 PHE 0.745 0.012 44 ASP 0.760 0.010 45 ALA 1.063 0.375 45 ALA 0.738 0.008 46 ALA 1.171 0.058 46 ALA 0.787 0.009 47 LEU 1.195 0.056 47 LEU 0.747 0.009 48 ASN 0.776 0.007 49 PRO 1.055 0.054 50 ALA 1.424 0.140 50 ALA 0.738 0.006 51 LYS 0.748 0.022 52 SER 1.342 0.087 52 SER 0.746 0.006 53 ALA 1.141 0.092 53 ALA 0.779 0.008 54 ASP 1.200 0.120 54 ASP 0.802 0.068 55 LEU 1.338 0.078 55 LEU 0.775 0.008 56 ALA 1.060 0.170 56 ALA 0.756 0.011 57 LYS 1.074 0.054 57 LYS 0.783 0.032 58 SER 1.106 0.091 58 SER 0.783 0.007 59 LEU 1.175 0.137 59 LEU 0.777 0.006 60 SER 1.430 0.174 60 SER 0.779 0.006 61 HIS 0.763 0.011 62 LYS 1.341 0.159 62 LYS 0.765 0.012 63 GLN 0.757 0.079 64 LEU 0.717 0.013 65 LEU 0.723 0.012 66 MET 0.752 0.012 67 SER 1.212 0.070 67 SER 0.702 0.007 68 PRO 1.035 0.059 69 GLY 0.669 0.007 70 GLN 1.395 0.185 70 GLN 0.712 0.010 71 SER 0.680 0.007 72 THR 1.306 0.122 72 THR 0.736 0.008 73 SER 1.186 0.069 73 SER 0.704 0.007 74 THR 0.982 0.078 74 THR 0.738 0.017 75 THR 1.276 0.102 75 THR 0.735 0.014 76 PHE 1.293 0.045 76 PHE 0.765 0.006 77 PRO 0.935 0.164 78 ALA 1.293 0.158 78 ALA 0.752 0.009 79 ASP 1.046 0.062 79 ASP 0.743 0.020 80 ALA 1.254 0.245 80 ALA 0.747 0.023 81 PRO 1.049 0.128 82 ALA 1.354 0.124 82 ALA 0.768 0.008 83 GLY 0.775 0.008 84 GLU 1.048 0.080 84 GLU 0.779 0.068 85 TYR 1.360 0.077 85 TYR 0.749 0.008 86 THR 1.264 0.074 86 THR 0.751 0.043 87 PHE 0.845 0.253 87 PHE 0.780 0.036 88 TYR 1.205 0.050 89 CYS 1.295 0.072 89 CYS 0.770 0.031 90 GLU 1.268 0.122 90 GLU 0.774 0.008 91 PRO 1.178 0.056 92 HIS 1.212 0.069 92 HIS 0.741 0.011 93 ARG 1.121 0.064 93 ARG 0.782 0.010 94 GLY 0.753 0.006 95 ALA 1.046 0.0062 95 ALA 0.757 0.040 96 GLY 0.775 0.006 97 MET 1.269 0.123 97 MET 0.777 0.031 98 VAL 0.749 0.009 99 GLY 0.764 0.007 100 LYS 1.205 0.050 100 LYS 0.723 0.008 101 ILE 0.880 0.059 101 ILE 0.720 0.022 102 THR 1.164 0.169 102 THR 0.769 0.017 103 VAL 1.018 0.190 103 VAL 0.765 0.023 104 ALA 1.953 0.204 104 ALA 0.782 0.008 105 GLY -0.595 0.006 stop_ save_