data_17226 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C chemical shift assignments, and 15N dynamics for trHbN-cyanomet from M. tuberculosis ; _BMRB_accession_number 17226 _BMRB_flat_file_name bmr17226.str _Entry_type original _Submission_date 2010-09-30 _Accession_date 2010-09-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Savard Pierre-Yves . . 2 Morin Sebastien . . 3 Sebilo Anne . . 4 Meindre Fanny . . 5 Guertin Michel . . 6 Gagne Stephane . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 3 T1_relaxation 3 T2_relaxation 2 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 463 "13C chemical shifts" 446 "15N chemical shifts" 123 "T1 relaxation values" 303 "T2 relaxation values" 201 "order parameters" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update BMRB 'update entry citation' 2011-10-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and dynamics of Mycobacterium tuberculosis truncated hemoglobin N: insights from NMR spectroscopy and molecular dynamics simulations.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21999759 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Savard Pierre-Yves . . 2 Daigle Richard . . 3 Morin Sebastien . . 4 Sebilo Anne . . 5 Meindre Fanny . . 6 Lague Patrick . . 7 Guertin Michel . . 8 Gagne Stephane M. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11121 _Page_last 11130 _Year 2011 _Details . loop_ _Keyword 'Mycobacterium tuberculosis' trHbN 'truncated hemoglobin' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'trHbN cyanomet' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label trHbN $trHbN 'iron ion' $FE 'cyanide ion' $CYN stop_ _System_molecular_weight 14317.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_trHbN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common trHbN _Molecular_mass 14317.3 _Mol_thiol_state 'not present' _Details 'The starting Met is cleaved in the mature form of the protein' ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; MGLLSRLRKREPISIYDKIG GHEAIEVVVEDFYVRVLADD QLSAFFSGTNMSRLKGKQVE FFAAALGGPEPYTGAPMKQV HQGRGITMHHFSLVAGHLAD ALTAAGVPSETITEILGVIA PLAVDVTSGESTTAPV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 LEU 4 LEU 5 SER 6 ARG 7 LEU 8 ARG 9 LYS 10 ARG 11 GLU 12 PRO 13 ILE 14 SER 15 ILE 16 TYR 17 ASP 18 LYS 19 ILE 20 GLY 21 GLY 22 HIS 23 GLU 24 ALA 25 ILE 26 GLU 27 VAL 28 VAL 29 VAL 30 GLU 31 ASP 32 PHE 33 TYR 34 VAL 35 ARG 36 VAL 37 LEU 38 ALA 39 ASP 40 ASP 41 GLN 42 LEU 43 SER 44 ALA 45 PHE 46 PHE 47 SER 48 GLY 49 THR 50 ASN 51 MET 52 SER 53 ARG 54 LEU 55 LYS 56 GLY 57 LYS 58 GLN 59 VAL 60 GLU 61 PHE 62 PHE 63 ALA 64 ALA 65 ALA 66 LEU 67 GLY 68 GLY 69 PRO 70 GLU 71 PRO 72 TYR 73 THR 74 GLY 75 ALA 76 PRO 77 MET 78 LYS 79 GLN 80 VAL 81 HIS 82 GLN 83 GLY 84 ARG 85 GLY 86 ILE 87 THR 88 MET 89 HIS 90 HIS 91 PHE 92 SER 93 LEU 94 VAL 95 ALA 96 GLY 97 HIS 98 LEU 99 ALA 100 ASP 101 ALA 102 LEU 103 THR 104 ALA 105 ALA 106 GLY 107 VAL 108 PRO 109 SER 110 GLU 111 THR 112 ILE 113 THR 114 GLU 115 ILE 116 LEU 117 GLY 118 VAL 119 ILE 120 ALA 121 PRO 122 LEU 123 ALA 124 VAL 125 ASP 126 VAL 127 THR 128 SER 129 GLY 130 GLU 131 SER 132 THR 133 THR 134 ALA 135 PRO 136 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 PDB 1IDR "Crystal Structure Of The Truncated-Hemoglobin-N From Mycobacterium Tuberculosis" 100.00 136 100.00 100.00 8.83e-92 PDB 1RTE "X-Ray Structure Of Cyanide Derivative Of Truncated Hemoglobin N (Trhbn) From Mycobacterium Tuberculosis" 100.00 136 100.00 100.00 8.83e-92 PDB 1S56 'Crystal Structure Of "truncated" Hemoglobin N (Hbn) From Mycobacterium Tuberculosis, Soaked With Xe Atoms' 100.00 136 100.00 100.00 8.83e-92 PDB 1S61 'Crystal Structure Of "truncated" Hemoglobin N (Hbn) From Mycobacterium Tuberculosis, Soaked With Butyl-Isocyanide' 100.00 136 100.00 100.00 8.83e-92 PDB 2GKM "Crystal Structure Of Mycobacterium Tuberculosis Trhbn Tyrb10phe Mutant" 100.00 136 99.26 100.00 3.69e-91 PDB 2GKN "Crystal Structure Of Mycobacterium Tuberculosis Trhbn, Glne11val Mutant" 100.00 136 99.26 99.26 1.33e-90 PDB 2GL3 "Crystal Structure Of Mycobacterium Tuberculosis Trhbn, Tyrb10phe Glne11val Mutant" 100.00 136 98.53 99.26 5.54e-90 PDB 2GLN "Crystal Structure Of Mycobacterium Tuberculosis Trhbn, Glne11ala Mutant" 100.00 136 99.26 99.26 8.56e-91 PDB 5AB8 "High Resolution X-ray Structure Of The N-terminal Truncated Form (residues 1-11) Of Mycobacterium Tuberculosis Hbn" 91.91 125 100.00 100.00 3.77e-83 DBJ BAH25857 "putative hemoglobin [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 136 100.00 100.00 8.83e-92 DBJ BAL65514 "hemoglobin [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 136 100.00 100.00 8.83e-92 DBJ BAQ05541 "hemoglobin [Mycobacterium tuberculosis str. Kurono]" 100.00 136 100.00 100.00 8.83e-92 DBJ GAA45289 "hemoglobin [Mycobacterium tuberculosis NCGM2209]" 95.59 130 99.23 100.00 4.57e-87 EMBL CAB56291 "flavohaemoglobin [Mycobacterium smegmatis]" 100.00 136 100.00 100.00 8.83e-92 EMBL CAL71581 "Probable hemoglobin glbN [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 136 100.00 100.00 8.83e-92 EMBL CCC26641 "putative hemoglobin glbN [Mycobacterium africanum GM041182]" 100.00 136 100.00 100.00 8.83e-92 EMBL CCC43897 "putative hemoglobin glbN [Mycobacterium canettii CIPT 140010059]" 100.00 136 100.00 100.00 8.83e-92 EMBL CCC64155 "probable hemoglobin glbN [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 136 100.00 100.00 8.83e-92 GB AAD28758 "hemoglobin HbN [Mycobacterium bovis]" 100.00 136 100.00 100.00 8.83e-92 GB AAK45860 "protozoan/cyanobacterial globin family protein [Mycobacterium tuberculosis CDC1551]" 100.00 136 100.00 100.00 8.83e-92 GB ABQ73299 "protozoan/cyanobacterial globin family protein [Mycobacterium tuberculosis H37Ra]" 100.00 136 100.00 100.00 8.83e-92 GB ABR05918 "hemoglobin glbN [Mycobacterium tuberculosis F11]" 100.00 136 100.00 100.00 8.83e-92 GB ACT25509 "hemoglobin glbN [Mycobacterium tuberculosis KZN 1435]" 100.00 136 100.00 100.00 8.83e-92 REF NP_216058 "hemoglobin GlbN [Mycobacterium tuberculosis H37Rv]" 100.00 136 100.00 100.00 8.83e-92 REF NP_855221 "hemoglobin glbN [Mycobacterium bovis AF2122/97]" 100.00 136 100.00 100.00 8.83e-92 REF WP_003407730 "MULTISPECIES: group 1 truncated hemoglobin GlbN [Mycobacterium]" 100.00 136 100.00 100.00 8.83e-92 REF WP_003911564 "hemin receptor [Mycobacterium tuberculosis]" 95.59 130 99.23 100.00 4.57e-87 REF WP_015289952 "group 1 truncated hemoglobin GlbN [Mycobacterium canettii]" 100.00 136 98.53 98.53 2.52e-90 SP P0A593 "RecName: Full=Group 1 truncated hemoglobin GlbN; Short=Truncated hemoglobin; Short=trHbN; AltName: Full=Hemoglobin-like protein" 100.00 136 100.00 100.00 8.83e-92 SP P0A594 "RecName: Full=Group 1 truncated hemoglobin GlbN; AltName: Full=Hemoglobin-like protein HbN; AltName: Full=Truncated hemoglobin;" 100.00 136 100.00 100.00 8.83e-92 SP P9WN24 "RecName: Full=Group 1 truncated hemoglobin GlbN; Short=Truncated hemoglobin; Short=trHbN; AltName: Full=Hemoglobin-like protein" 100.00 136 100.00 100.00 8.83e-92 SP P9WN25 "RecName: Full=Group 1 truncated hemoglobin GlbN; Short=Truncated hemoglobin; Short=trHbN; AltName: Full=Hemoglobin-like protein" 100.00 136 100.00 100.00 8.83e-92 stop_ save_ ############# # Ligands # ############# save_FE _Saveframe_category ligand _Mol_type non-polymer _Name_common "FE (FE (III) ION)" _BMRB_code . _PDB_code FE _Molecular_mass 55.845 _Mol_charge 3 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:05:09 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 3 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ save_CYN _Saveframe_category ligand _Mol_type non-polymer _Name_common "CYN (CYANIDE ION)" _BMRB_code . _PDB_code CYN _Molecular_mass 26.017 _Mol_charge -1 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:37:52 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . -1 . ? N N N . 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 TRIP C N ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $trHbN 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 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 $trHbN 'recombinant technology' . Escherichia coli BL21DE3 pET3a 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 $trHbN 0.8 mM '[U-99% 15N]' D2O 10 % '[U-99% 2H]' DSS 0.1 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'potassium cyanide' 2.4 mM 'natural abundance' EDTA 50 uM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $trHbN 0.8 mM '[U-99% 13C; U-99% 15N]' D2O 10 % '[U-99% 2H]' DSS 0.1 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'potassium cyanide' 2.4 mM 'natural abundance' EDTA 50 uM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1b loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2_01 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_relax _Saveframe_category software _Name Relax _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Edward D'Auvergne' . . stop_ loop_ _Task curvefitting stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version 4.20 loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assignments_hbn _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D HNHB' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name trHbN _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 LEU HA H 4.319 0.03 1 2 3 3 LEU HB2 H 1.622 0.03 2 3 3 3 LEU HD1 H 0.882 0.03 2 4 3 3 LEU HD2 H 0.929 0.03 2 5 3 3 LEU HG H 1.636 0.03 1 6 3 3 LEU C C 177.750 0.30 1 7 3 3 LEU CA C 55.860 0.30 1 8 3 3 LEU CB C 42.610 0.30 1 9 3 3 LEU CD1 C 23.880 0.30 1 10 3 3 LEU CD2 C 24.834 0.30 1 11 3 3 LEU CG C 27.033 0.30 1 12 4 4 LEU H H 8.440 0.03 1 13 4 4 LEU HA H 4.307 0.03 1 14 4 4 LEU HB2 H 1.613 0.03 2 15 4 4 LEU HB3 H 1.652 0.03 2 16 4 4 LEU CA C 55.577 0.30 1 17 4 4 LEU CB C 42.070 0.30 1 18 4 4 LEU N N 122.137 0.3 1 19 5 5 SER H H 8.220 0.03 1 20 5 5 SER N N 116.510 0.3 1 21 6 6 ARG HA H 4.342 0.03 1 22 6 6 ARG HB2 H 1.851 0.03 2 23 6 6 ARG HB3 H 1.775 0.03 2 24 6 6 ARG C C 176.310 0.30 1 25 6 6 ARG CA C 56.430 0.30 1 26 6 6 ARG CB C 30.560 0.30 1 27 6 6 ARG CG C 27.190 0.30 1 28 7 7 LEU H H 8.091 0.03 1 29 7 7 LEU HA H 4.325 0.03 1 30 7 7 LEU HB2 H 1.643 0.03 2 31 7 7 LEU C C 177.236 0.30 1 32 7 7 LEU CA C 55.310 0.30 1 33 7 7 LEU CB C 42.270 0.30 1 34 7 7 LEU N N 122.040 0.3 1 35 8 8 ARG H H 8.214 0.03 1 36 8 8 ARG CA C 56.050 0.30 1 37 8 8 ARG CB C 30.816 0.30 1 38 8 8 ARG N N 121.835 0.3 1 39 9 9 LYS C C 176.220 0.30 1 40 9 9 LYS CA C 56.376 0.30 1 41 9 9 LYS CB C 33.130 0.30 1 42 9 9 LYS CD C 29.233 0.30 1 43 10 10 ARG H H 8.380 0.03 1 44 10 10 ARG HA H 4.323 0.03 1 45 10 10 ARG HB2 H 1.842 0.03 2 46 10 10 ARG HB3 H 1.774 0.03 2 47 10 10 ARG HD2 H 3.208 0.03 2 48 10 10 ARG HD3 H 3.313 0.03 2 49 10 10 ARG C C 175.900 0.30 1 50 10 10 ARG CA C 56.060 0.30 1 51 10 10 ARG CB C 30.980 0.30 1 52 10 10 ARG CD C 43.517 0.30 1 53 10 10 ARG CG C 27.070 0.30 1 54 10 10 ARG N N 122.308 0.3 1 55 11 11 GLU H H 8.425 0.03 1 56 11 11 GLU HA H 4.580 0.03 1 57 11 11 GLU HB2 H 2.050 0.03 2 58 11 11 GLU HB3 H 1.890 0.03 2 59 11 11 GLU CA C 54.430 0.30 1 60 11 11 GLU CB C 29.597 0.30 1 61 11 11 GLU N N 123.269 0.3 1 62 12 12 PRO HA H 4.458 0.03 1 63 12 12 PRO HB2 H 2.286 0.03 2 64 12 12 PRO HB3 H 1.982 0.03 2 65 12 12 PRO HD2 H 3.831 0.03 2 66 12 12 PRO HD3 H 3.685 0.03 2 67 12 12 PRO HG2 H 2.052 0.03 2 68 12 12 PRO C C 176.360 0.30 1 69 12 12 PRO CA C 63.170 0.30 1 70 12 12 PRO CB C 31.930 0.30 1 71 12 12 PRO CG C 27.460 0.30 1 72 13 13 ILE H H 8.360 0.03 1 73 13 13 ILE HA H 4.363 0.03 1 74 13 13 ILE HB H 1.890 0.03 1 75 13 13 ILE HD1 H 0.854 0.03 1 76 13 13 ILE HG2 H 0.978 0.03 1 77 13 13 ILE C C 175.920 0.30 1 78 13 13 ILE CA C 61.030 0.30 1 79 13 13 ILE CB C 39.590 0.30 1 80 13 13 ILE CD1 C 13.114 0.30 1 81 13 13 ILE CG1 C 27.210 0.30 1 82 13 13 ILE CG2 C 17.518 0.30 1 83 13 13 ILE N N 120.808 0.3 1 84 14 14 SER H H 8.738 0.03 1 85 14 14 SER HA H 4.568 0.03 1 86 14 14 SER HB2 H 4.199 0.03 2 87 14 14 SER C C 175.020 0.30 1 88 14 14 SER CA C 57.210 0.30 1 89 14 14 SER CB C 65.560 0.30 1 90 14 14 SER N N 120.053 0.3 1 91 15 15 ILE H H 9.197 0.03 1 92 15 15 ILE HA H 3.558 0.03 1 93 15 15 ILE HB H 1.939 0.03 1 94 15 15 ILE C C 177.010 0.30 1 95 15 15 ILE CA C 66.310 0.30 1 96 15 15 ILE CB C 37.290 0.30 1 97 15 15 ILE CG2 C 19.560 0.30 1 98 15 15 ILE N N 123.057 0.3 1 99 16 16 TYR H H 8.289 0.03 1 100 16 16 TYR HA H 3.675 0.03 1 101 16 16 TYR HB2 H 2.772 0.03 2 102 16 16 TYR HB3 H 2.582 0.03 2 103 16 16 TYR C C 175.650 0.30 1 104 16 16 TYR CA C 61.968 0.30 1 105 16 16 TYR CB C 39.077 0.30 1 106 16 16 TYR N N 118.150 0.3 1 107 17 17 ASP H H 8.075 0.03 1 108 17 17 ASP HA H 4.291 0.03 1 109 17 17 ASP HB2 H 2.870 0.03 2 110 17 17 ASP HB3 H 2.664 0.03 2 111 17 17 ASP C C 179.864 0.30 1 112 17 17 ASP CA C 57.130 0.30 1 113 17 17 ASP CB C 41.084 0.30 1 114 17 17 ASP N N 118.560 0.3 1 115 18 18 LYS H H 8.390 0.03 1 116 18 18 LYS HA H 3.983 0.03 1 117 18 18 LYS HB2 H 2.026 0.03 2 118 18 18 LYS HB3 H 1.957 0.03 2 119 18 18 LYS C C 179.240 0.30 1 120 18 18 LYS CA C 60.035 0.30 1 121 18 18 LYS CB C 32.950 0.30 1 122 18 18 LYS N N 121.690 0.3 1 123 19 19 ILE H H 8.058 0.03 1 124 19 19 ILE HA H 4.394 0.03 1 125 19 19 ILE HB H 2.040 0.03 1 126 19 19 ILE C C 174.670 0.30 1 127 19 19 ILE CA C 61.873 0.30 1 128 19 19 ILE CB C 38.570 0.30 1 129 19 19 ILE N N 110.065 0.3 1 130 20 20 GLY H H 7.155 0.03 1 131 20 20 GLY HA2 H 4.454 0.03 2 132 20 20 GLY HA3 H 3.640 0.03 2 133 20 20 GLY C C 175.650 0.30 1 134 20 20 GLY CA C 44.740 0.30 1 135 20 20 GLY N N 105.040 0.3 1 136 21 21 GLY H H 8.110 0.03 1 137 21 21 GLY HA2 H 3.652 0.03 2 138 21 21 GLY HA3 H 1.821 0.03 2 139 21 21 GLY C C 173.706 0.30 1 140 21 21 GLY CA C 44.500 0.30 1 141 21 21 GLY N N 109.413 0.3 1 142 22 22 HIS H H 8.132 0.03 1 143 22 22 HIS HA H 3.782 0.03 1 144 22 22 HIS HB2 H 3.404 0.03 2 145 22 22 HIS HB3 H 3.231 0.03 2 146 22 22 HIS C C 176.970 0.30 1 147 22 22 HIS CA C 62.050 0.30 1 148 22 22 HIS CB C 30.470 0.30 1 149 22 22 HIS N N 120.543 0.3 1 150 23 23 GLU H H 9.120 0.03 1 151 23 23 GLU HA H 4.127 0.03 1 152 23 23 GLU HB2 H 2.425 0.03 2 153 23 23 GLU HB3 H 2.110 0.03 2 154 23 23 GLU C C 178.780 0.30 1 155 23 23 GLU CA C 59.910 0.30 1 156 23 23 GLU CB C 29.417 0.30 1 157 23 23 GLU N N 116.550 0.3 1 158 24 24 ALA H H 6.712 0.03 1 159 24 24 ALA HA H 4.280 0.03 1 160 24 24 ALA HB H 1.363 0.03 1 161 24 24 ALA C C 179.826 0.30 1 162 24 24 ALA CA C 54.455 0.30 1 163 24 24 ALA CB C 19.683 0.30 1 164 24 24 ALA N N 119.810 0.3 1 165 25 25 ILE H H 7.775 0.03 1 166 25 25 ILE HA H 3.437 0.03 1 167 25 25 ILE HB H 1.959 0.03 1 168 25 25 ILE C C 177.390 0.30 1 169 25 25 ILE CA C 65.380 0.30 1 170 25 25 ILE CB C 37.360 0.30 1 171 25 25 ILE CG1 C 30.064 0.30 1 172 25 25 ILE N N 117.560 0.3 1 173 26 26 GLU H H 8.538 0.03 1 174 26 26 GLU HA H 4.042 0.03 1 175 26 26 GLU HB2 H 2.340 0.03 2 176 26 26 GLU HB3 H 2.240 0.03 2 177 26 26 GLU C C 178.910 0.30 1 178 26 26 GLU CA C 61.022 0.30 1 179 26 26 GLU CB C 29.959 0.30 1 180 26 26 GLU N N 119.061 0.3 1 181 27 27 VAL H H 7.312 0.03 1 182 27 27 VAL HA H 3.948 0.03 1 183 27 27 VAL HB H 2.373 0.03 1 184 27 27 VAL HG1 H 1.262 0.03 2 185 27 27 VAL HG2 H 1.148 0.03 2 186 27 27 VAL C C 179.238 0.30 1 187 27 27 VAL CA C 66.387 0.30 1 188 27 27 VAL CB C 32.330 0.30 1 189 27 27 VAL CG1 C 22.607 0.30 1 190 27 27 VAL CG2 C 21.253 0.30 1 191 27 27 VAL N N 118.128 0.3 1 192 28 28 VAL H H 8.069 0.03 1 193 28 28 VAL HA H 3.857 0.03 1 194 28 28 VAL HB H 2.222 0.03 1 195 28 28 VAL HG1 H 1.019 0.03 2 196 28 28 VAL HG2 H 0.812 0.03 2 197 28 28 VAL C C 177.730 0.30 1 198 28 28 VAL CA C 66.667 0.30 1 199 28 28 VAL CB C 31.960 0.30 1 200 28 28 VAL CG1 C 23.408 0.30 1 201 28 28 VAL CG2 C 20.600 0.30 1 202 28 28 VAL N N 121.437 0.3 1 203 29 29 VAL H H 9.144 0.03 1 204 29 29 VAL HA H 4.149 0.03 1 205 29 29 VAL HB H 2.573 0.03 1 206 29 29 VAL HG1 H 1.279 0.03 2 207 29 29 VAL HG2 H 2.135 0.03 2 208 29 29 VAL C C 177.550 0.30 1 209 29 29 VAL CA C 68.040 0.30 1 210 29 29 VAL CB C 31.756 0.30 1 211 29 29 VAL CG1 C 25.060 0.30 1 212 29 29 VAL CG2 C 23.271 0.30 1 213 29 29 VAL N N 119.696 0.3 1 214 30 30 GLU H H 8.240 0.03 1 215 30 30 GLU HA H 4.579 0.03 1 216 30 30 GLU HB2 H 2.460 0.03 2 217 30 30 GLU HG2 H 2.710 0.03 2 218 30 30 GLU HG3 H 2.570 0.03 2 219 30 30 GLU C C 179.017 0.30 1 220 30 30 GLU CA C 60.345 0.30 1 221 30 30 GLU CB C 29.679 0.30 1 222 30 30 GLU CG C 35.570 0.30 1 223 30 30 GLU N N 119.440 0.3 1 224 31 31 ASP H H 7.839 0.03 1 225 31 31 ASP HA H 4.753 0.03 1 226 31 31 ASP HB2 H 3.047 0.03 2 227 31 31 ASP C C 178.023 0.30 1 228 31 31 ASP CA C 57.878 0.30 1 229 31 31 ASP CB C 42.877 0.30 1 230 31 31 ASP N N 119.117 0.3 1 231 32 32 PHE H H 9.595 0.03 1 232 32 32 PHE HA H 4.102 0.03 1 233 32 32 PHE HB2 H 3.359 0.03 2 234 32 32 PHE C C 177.053 0.30 1 235 32 32 PHE CA C 60.980 0.30 1 236 32 32 PHE CB C 39.930 0.30 1 237 32 32 PHE N N 120.187 0.3 1 238 33 33 TYR H H 8.793 0.03 1 239 33 33 TYR HA H 4.874 0.03 1 240 33 33 TYR HB2 H 3.761 0.03 2 241 33 33 TYR HB3 H 3.585 0.03 2 242 33 33 TYR C C 179.046 0.30 1 243 33 33 TYR CA C 65.230 0.30 1 244 33 33 TYR CB C 38.936 0.30 1 245 33 33 TYR N N 115.228 0.3 1 246 34 34 VAL H H 8.203 0.03 1 247 34 34 VAL HA H 3.883 0.03 1 248 34 34 VAL HB H 2.740 0.03 1 249 34 34 VAL HG1 H 1.415 0.03 2 250 34 34 VAL HG2 H 1.090 0.03 2 251 34 34 VAL C C 179.360 0.30 1 252 34 34 VAL CA C 67.549 0.30 1 253 34 34 VAL CB C 31.320 0.30 1 254 34 34 VAL CG1 C 23.394 0.30 1 255 34 34 VAL CG2 C 21.580 0.30 1 256 34 34 VAL N N 123.021 0.3 1 257 35 35 ARG H H 7.801 0.03 1 258 35 35 ARG HA H 3.840 0.03 1 259 35 35 ARG HB2 H 2.053 0.03 2 260 35 35 ARG HB3 H 1.882 0.03 2 261 35 35 ARG C C 178.889 0.30 1 262 35 35 ARG CA C 58.962 0.30 1 263 35 35 ARG CB C 29.235 0.30 1 264 35 35 ARG N N 119.340 0.3 1 265 36 36 VAL H H 8.423 0.03 1 266 36 36 VAL HA H 3.162 0.03 1 267 36 36 VAL HB H 2.324 0.03 1 268 36 36 VAL HG1 H 0.772 0.03 2 269 36 36 VAL HG2 H 1.172 0.03 2 270 36 36 VAL C C 177.649 0.30 1 271 36 36 VAL CA C 66.760 0.30 1 272 36 36 VAL CB C 33.263 0.30 1 273 36 36 VAL CG1 C 23.820 0.30 1 274 36 36 VAL CG2 C 22.912 0.30 1 275 36 36 VAL N N 119.018 0.3 1 276 37 37 LEU H H 8.494 0.03 1 277 37 37 LEU HA H 4.095 0.03 1 278 37 37 LEU HB2 H 2.202 0.03 2 279 37 37 LEU HB3 H 1.713 0.03 2 280 37 37 LEU C C 178.525 0.30 1 281 37 37 LEU CA C 57.088 0.30 1 282 37 37 LEU CB C 40.705 0.30 1 283 37 37 LEU N N 114.550 0.3 1 284 38 38 ALA H H 7.280 0.03 1 285 38 38 ALA HA H 4.428 0.03 1 286 38 38 ALA HB H 1.540 0.03 1 287 38 38 ALA C C 176.263 0.30 1 288 38 38 ALA CA C 52.044 0.30 1 289 38 38 ALA CB C 19.015 0.30 1 290 38 38 ALA N N 119.429 0.3 1 291 39 39 ASP H H 7.499 0.03 1 292 39 39 ASP HA H 4.732 0.03 1 293 39 39 ASP HB2 H 3.521 0.03 2 294 39 39 ASP HB3 H 2.598 0.03 2 295 39 39 ASP C C 177.302 0.30 1 296 39 39 ASP CA C 53.444 0.30 1 297 39 39 ASP CB C 42.000 0.30 1 298 39 39 ASP N N 121.640 0.3 1 299 40 40 ASP H H 9.049 0.03 1 300 40 40 ASP HA H 4.491 0.03 1 301 40 40 ASP HB2 H 2.812 0.03 2 302 40 40 ASP C C 178.506 0.30 1 303 40 40 ASP CA C 56.723 0.30 1 304 40 40 ASP CB C 40.414 0.30 1 305 40 40 ASP N N 128.005 0.3 1 306 41 41 GLN H H 9.190 0.03 1 307 41 41 GLN HA H 4.315 0.03 1 308 41 41 GLN HB2 H 2.110 0.03 2 309 41 41 GLN C C 176.655 0.30 1 310 41 41 GLN CA C 57.560 0.30 1 311 41 41 GLN CB C 30.547 0.30 1 312 41 41 GLN N N 117.696 0.3 1 313 42 42 LEU H H 7.920 0.03 1 314 42 42 LEU HA H 4.730 0.03 1 315 42 42 LEU HB2 H 2.416 0.03 2 316 42 42 LEU HB3 H 1.315 0.03 2 317 42 42 LEU C C 178.740 0.30 1 318 42 42 LEU CA C 54.417 0.30 1 319 42 42 LEU CB C 45.811 0.30 1 320 42 42 LEU N N 116.240 0.3 1 321 43 43 SER H H 8.558 0.03 1 322 43 43 SER HA H 4.063 0.03 1 323 43 43 SER C C 177.789 0.30 1 324 43 43 SER CA C 62.955 0.30 1 325 43 43 SER CB C 63.810 0.30 1 326 43 43 SER N N 114.538 0.3 1 327 44 44 ALA H H 8.689 0.03 1 328 44 44 ALA HA H 4.100 0.03 1 329 44 44 ALA HB H 1.134 0.03 1 330 44 44 ALA C C 180.343 0.30 1 331 44 44 ALA CA C 54.766 0.30 1 332 44 44 ALA CB C 17.956 0.30 1 333 44 44 ALA N N 123.278 0.3 1 334 45 45 PHE H H 7.587 0.03 1 335 45 45 PHE HA H 3.559 0.03 1 336 45 45 PHE HB2 H 2.160 0.03 2 337 45 45 PHE HB3 H 1.479 0.03 2 338 45 45 PHE C C 176.310 0.30 1 339 45 45 PHE CA C 61.251 0.30 1 340 45 45 PHE CB C 37.568 0.30 1 341 45 45 PHE N N 113.687 0.3 1 342 46 46 PHE H H 7.382 0.03 1 343 46 46 PHE HA H 4.567 0.03 1 344 46 46 PHE HB2 H 3.938 0.03 2 345 46 46 PHE HB3 H 2.812 0.03 2 346 46 46 PHE C C 176.865 0.30 1 347 46 46 PHE CA C 57.846 0.30 1 348 46 46 PHE CB C 40.246 0.30 1 349 46 46 PHE N N 114.515 0.3 1 350 47 47 SER H H 7.203 0.03 1 351 47 47 SER HA H 4.237 0.03 1 352 47 47 SER HB2 H 3.898 0.03 2 353 47 47 SER C C 175.356 0.30 1 354 47 47 SER CA C 61.035 0.30 1 355 47 47 SER CB C 62.972 0.30 1 356 47 47 SER N N 116.578 0.3 1 357 48 48 GLY H H 8.700 0.03 1 358 48 48 GLY HA2 H 4.224 0.03 2 359 48 48 GLY HA3 H 3.691 0.03 2 360 48 48 GLY C C 174.353 0.30 1 361 48 48 GLY CA C 44.840 0.30 1 362 48 48 GLY N N 112.319 0.3 1 363 49 49 THR H H 7.534 0.03 1 364 49 49 THR HB H 4.160 0.03 1 365 49 49 THR C C 173.720 0.30 1 366 49 49 THR CA C 63.776 0.30 1 367 49 49 THR CB C 70.520 0.30 1 368 49 49 THR N N 120.436 0.3 1 369 50 50 ASN H H 8.530 0.03 1 370 50 50 ASN HA H 4.673 0.03 1 371 50 50 ASN HB2 H 2.846 0.03 2 372 50 50 ASN C C 175.080 0.30 1 373 50 50 ASN CA C 52.220 0.30 1 374 50 50 ASN CB C 36.920 0.30 1 375 50 50 ASN N N 123.760 0.3 1 376 51 51 MET H H 8.820 0.03 1 377 51 51 MET HA H 4.724 0.03 1 378 51 51 MET HB2 H 2.252 0.03 2 379 51 51 MET C C 178.870 0.30 1 380 51 51 MET CA C 55.780 0.30 1 381 51 51 MET CB C 29.110 0.30 1 382 51 51 MET N N 127.510 0.3 1 383 52 52 SER H H 8.480 0.03 1 384 52 52 SER HA H 4.320 0.03 1 385 52 52 SER C C 177.270 0.30 1 386 52 52 SER CA C 62.250 0.30 1 387 52 52 SER N N 116.300 0.3 1 388 53 53 ARG H H 7.420 0.03 1 389 53 53 ARG HA H 3.930 0.03 1 390 53 53 ARG HB2 H 1.570 0.03 2 391 53 53 ARG HD2 H 2.995 0.03 2 392 53 53 ARG CA C 58.270 0.30 1 393 53 53 ARG CB C 29.720 0.30 1 394 53 53 ARG CD C 42.768 0.30 1 395 53 53 ARG CG C 26.795 0.30 1 396 53 53 ARG N N 122.930 0.3 1 397 54 54 LEU H H 7.850 0.03 1 398 54 54 LEU HA H 3.494 0.03 1 399 54 54 LEU HB2 H 2.123 0.03 2 400 54 54 LEU C C 178.040 0.30 1 401 54 54 LEU CA C 58.500 0.30 1 402 54 54 LEU CB C 42.070 0.30 1 403 54 54 LEU N N 121.440 0.3 1 404 55 55 LYS H H 8.900 0.03 1 405 55 55 LYS HA H 4.667 0.03 1 406 55 55 LYS HB2 H 2.310 0.03 2 407 55 55 LYS C C 178.950 0.30 1 408 55 55 LYS CA C 61.800 0.30 1 409 55 55 LYS CB C 32.330 0.30 1 410 55 55 LYS N N 117.210 0.3 1 411 56 56 GLY H H 7.550 0.03 1 412 56 56 GLY HA2 H 4.010 0.03 2 413 56 56 GLY C C 177.390 0.30 1 414 56 56 GLY CA C 47.490 0.30 1 415 56 56 GLY N N 103.060 0.3 1 416 57 57 LYS H H 7.810 0.03 1 417 57 57 LYS HA H 4.006 0.03 1 418 57 57 LYS HB2 H 1.518 0.03 2 419 57 57 LYS HB3 H 1.099 0.03 2 420 57 57 LYS C C 177.590 0.30 1 421 57 57 LYS CA C 56.900 0.30 1 422 57 57 LYS CB C 31.760 0.30 1 423 57 57 LYS CD C 27.240 0.30 1 424 57 57 LYS CG C 23.500 0.30 1 425 57 57 LYS N N 121.270 0.3 1 426 58 58 GLN H H 9.284 0.03 1 427 58 58 GLN HA H 4.653 0.03 1 428 58 58 GLN HB2 H 3.547 0.03 2 429 58 58 GLN HB3 H 3.273 0.03 2 430 58 58 GLN HG2 H 3.891 0.03 2 431 58 58 GLN HG3 H 2.887 0.03 2 432 58 58 GLN C C 179.106 0.30 1 433 58 58 GLN CA C 57.330 0.30 1 434 58 58 GLN CB C 31.899 0.30 1 435 58 58 GLN CG C 34.590 0.30 1 436 58 58 GLN N N 122.376 0.3 1 437 59 59 VAL H H 8.826 0.03 1 438 59 59 VAL HA H 3.755 0.03 1 439 59 59 VAL HB H 2.444 0.03 1 440 59 59 VAL HG1 H 1.416 0.03 2 441 59 59 VAL HG2 H 0.972 0.03 2 442 59 59 VAL C C 177.526 0.30 1 443 59 59 VAL CA C 67.340 0.30 1 444 59 59 VAL CB C 31.593 0.30 1 445 59 59 VAL CG1 C 24.362 0.30 1 446 59 59 VAL CG2 C 21.388 0.30 1 447 59 59 VAL N N 120.210 0.3 1 448 60 60 GLU H H 7.504 0.03 1 449 60 60 GLU HA H 4.001 0.03 1 450 60 60 GLU HB2 H 2.360 0.03 2 451 60 60 GLU HG2 H 2.609 0.03 2 452 60 60 GLU HG3 H 2.324 0.03 2 453 60 60 GLU C C 179.657 0.30 1 454 60 60 GLU CA C 59.337 0.30 1 455 60 60 GLU CB C 30.899 0.30 1 456 60 60 GLU CG C 36.760 0.30 1 457 60 60 GLU N N 117.090 0.3 1 458 61 61 PHE H H 8.997 0.03 1 459 61 61 PHE HA H 3.140 0.03 1 460 61 61 PHE HB2 H 2.882 0.03 2 461 61 61 PHE HB3 H 2.064 0.03 2 462 61 61 PHE C C 178.066 0.30 1 463 61 61 PHE CA C 62.693 0.30 1 464 61 61 PHE CB C 38.200 0.30 1 465 61 61 PHE N N 121.370 0.3 1 466 62 62 PHE H H 9.398 0.03 1 467 62 62 PHE HA H 3.829 0.03 1 468 62 62 PHE HB2 H 3.321 0.03 2 469 62 62 PHE HB3 H 2.759 0.03 2 470 62 62 PHE C C 177.780 0.30 1 471 62 62 PHE CA C 61.475 0.30 1 472 62 62 PHE CB C 39.047 0.30 1 473 62 62 PHE N N 119.641 0.3 1 474 63 63 ALA H H 8.937 0.03 1 475 63 63 ALA HA H 3.940 0.03 1 476 63 63 ALA HB H 1.545 0.03 1 477 63 63 ALA C C 179.070 0.30 1 478 63 63 ALA CA C 56.444 0.30 1 479 63 63 ALA CB C 18.423 0.30 1 480 63 63 ALA N N 119.523 0.3 1 481 64 64 ALA H H 7.417 0.03 1 482 64 64 ALA HA H 3.842 0.03 1 483 64 64 ALA HB H 1.340 0.03 1 484 64 64 ALA C C 181.560 0.30 1 485 64 64 ALA CA C 54.776 0.30 1 486 64 64 ALA CB C 18.711 0.30 1 487 64 64 ALA N N 118.303 0.3 1 488 65 65 ALA H H 8.360 0.03 1 489 65 65 ALA HA H 3.754 0.03 1 490 65 65 ALA HB H 0.792 0.03 1 491 65 65 ALA C C 179.032 0.30 1 492 65 65 ALA CA C 54.250 0.30 1 493 65 65 ALA CB C 16.881 0.30 1 494 65 65 ALA N N 121.847 0.3 1 495 66 66 LEU H H 7.699 0.03 1 496 66 66 LEU HA H 4.355 0.03 1 497 66 66 LEU HB2 H 1.775 0.03 2 498 66 66 LEU HB3 H 1.701 0.03 2 499 66 66 LEU C C 175.673 0.30 1 500 66 66 LEU CA C 54.036 0.30 1 501 66 66 LEU CB C 39.825 0.30 1 502 66 66 LEU N N 113.329 0.3 1 503 67 67 GLY H H 7.552 0.03 1 504 67 67 GLY HA2 H 4.384 0.03 2 505 67 67 GLY HA3 H 3.782 0.03 2 506 67 67 GLY C C 175.260 0.30 1 507 67 67 GLY CA C 45.579 0.30 1 508 67 67 GLY N N 106.148 0.3 1 509 68 68 GLY H H 8.628 0.03 1 510 68 68 GLY CA C 43.600 0.30 1 511 68 68 GLY N N 110.440 0.3 1 512 69 69 PRO HA H 4.287 0.03 1 513 69 69 PRO C C 177.070 0.30 1 514 69 69 PRO CA C 64.110 0.30 1 515 69 69 PRO CB C 32.480 0.30 1 516 70 70 GLU H H 8.567 0.03 1 517 70 70 GLU HB2 H 1.950 0.03 2 518 70 70 GLU HB3 H 1.790 0.03 2 519 70 70 GLU CA C 53.390 0.30 1 520 70 70 GLU CB C 29.950 0.30 1 521 70 70 GLU N N 121.675 0.3 1 522 71 71 PRO HA H 4.327 0.03 1 523 71 71 PRO C C 175.710 0.30 1 524 71 71 PRO CA C 62.050 0.30 1 525 71 71 PRO CB C 32.260 0.30 1 526 71 71 PRO CG C 26.826 0.30 1 527 72 72 TYR H H 8.445 0.03 1 528 72 72 TYR HA H 4.577 0.03 1 529 72 72 TYR HB2 H 2.600 0.03 2 530 72 72 TYR C C 176.700 0.30 1 531 72 72 TYR CA C 57.220 0.30 1 532 72 72 TYR CB C 38.730 0.30 1 533 72 72 TYR N N 120.196 0.3 1 534 73 73 THR H H 8.460 0.03 1 535 73 73 THR HB H 4.170 0.03 1 536 73 73 THR CA C 61.080 0.30 1 537 73 73 THR CB C 69.320 0.30 1 538 73 73 THR N N 119.720 0.3 1 539 74 74 GLY HA2 H 3.701 0.03 2 540 74 74 GLY HA3 H 2.988 0.03 2 541 74 74 GLY C C 171.243 0.30 1 542 74 74 GLY CA C 43.919 0.30 1 543 75 75 ALA H H 8.510 0.03 1 544 75 75 ALA HA H 4.330 0.03 1 545 75 75 ALA HB H 0.876 0.03 1 546 75 75 ALA CA C 50.175 0.30 1 547 75 75 ALA CB C 17.987 0.30 1 548 75 75 ALA N N 123.104 0.3 1 549 76 76 PRO HA H 4.776 0.03 1 550 76 76 PRO HB2 H 2.831 0.03 2 551 76 76 PRO HB3 H 2.390 0.03 2 552 76 76 PRO C C 177.810 0.30 1 553 76 76 PRO CA C 62.760 0.30 1 554 76 76 PRO CB C 32.730 0.30 1 555 76 76 PRO CG C 28.200 0.30 1 556 77 77 MET H H 9.506 0.03 1 557 77 77 MET HA H 6.452 0.03 1 558 77 77 MET HB2 H 3.698 0.03 2 559 77 77 MET HB3 H 3.395 0.03 2 560 77 77 MET C C 182.800 0.30 1 561 77 77 MET CA C 59.000 0.30 1 562 77 77 MET CB C 37.940 0.30 1 563 77 77 MET CG C 33.500 0.30 1 564 77 77 MET N N 120.018 0.3 1 565 78 78 LYS H H 10.473 0.03 1 566 78 78 LYS HA H 6.141 0.03 1 567 78 78 LYS HB2 H 2.628 0.03 2 568 78 78 LYS C C 178.934 0.30 1 569 78 78 LYS CA C 60.470 0.30 1 570 78 78 LYS CB C 33.520 0.30 1 571 78 78 LYS CD C 30.140 0.30 1 572 78 78 LYS CE C 42.637 0.30 1 573 78 78 LYS CG C 25.541 0.30 1 574 78 78 LYS N N 122.151 0.3 1 575 79 79 GLN H H 7.920 0.03 1 576 79 79 GLN HA H 4.746 0.03 1 577 79 79 GLN HB2 H 2.580 0.03 2 578 79 79 GLN HB3 H 2.440 0.03 2 579 79 79 GLN HG2 H 2.715 0.03 2 580 79 79 GLN HG3 H 2.628 0.03 2 581 79 79 GLN C C 179.540 0.30 1 582 79 79 GLN CA C 59.750 0.30 1 583 79 79 GLN CB C 29.820 0.30 1 584 79 79 GLN CG C 34.268 0.30 1 585 79 79 GLN N N 117.970 0.3 1 586 80 80 VAL H H 9.000 0.03 1 587 80 80 VAL HA H 4.386 0.03 1 588 80 80 VAL HB H 2.331 0.03 1 589 80 80 VAL HG1 H -0.150 0.03 2 590 80 80 VAL HG2 H 0.409 0.03 2 591 80 80 VAL C C 177.880 0.30 1 592 80 80 VAL CA C 65.100 0.30 1 593 80 80 VAL CB C 32.440 0.30 1 594 80 80 VAL CG1 C 22.100 0.30 1 595 80 80 VAL CG2 C 19.149 0.30 1 596 80 80 VAL N N 115.410 0.3 1 597 81 81 HIS H H 10.614 0.03 1 598 81 81 HIS HB2 H 10.940 0.03 2 599 81 81 HIS HB3 H 8.690 0.03 2 600 81 81 HIS C C 175.880 0.30 1 601 81 81 HIS CA C 73.660 0.30 1 602 81 81 HIS CB C 28.860 0.30 1 603 81 81 HIS N N 118.413 0.3 1 604 82 82 GLN H H 9.247 0.03 1 605 82 82 GLN HA H 5.410 0.03 1 606 82 82 GLN HB2 H 3.263 0.03 2 607 82 82 GLN HB3 H 3.011 0.03 2 608 82 82 GLN C C 177.530 0.30 1 609 82 82 GLN CA C 58.250 0.30 1 610 82 82 GLN CB C 28.920 0.30 1 611 82 82 GLN N N 122.141 0.3 1 612 83 83 GLY H H 9.550 0.03 1 613 83 83 GLY HA2 H 4.420 0.03 2 614 83 83 GLY HA3 H 4.207 0.03 2 615 83 83 GLY C C 175.660 0.30 1 616 83 83 GLY CA C 46.540 0.30 1 617 83 83 GLY N N 110.910 0.3 1 618 84 84 ARG H H 8.330 0.03 1 619 84 84 ARG HA H 4.543 0.03 1 620 84 84 ARG HB2 H 2.054 0.03 2 621 84 84 ARG C C 176.580 0.30 1 622 84 84 ARG CA C 56.840 0.30 1 623 84 84 ARG CB C 31.930 0.30 1 624 84 84 ARG N N 117.440 0.3 1 625 85 85 GLY H H 9.055 0.03 1 626 85 85 GLY HA2 H 4.090 0.03 2 627 85 85 GLY HA3 H 3.874 0.03 2 628 85 85 GLY C C 174.175 0.30 1 629 85 85 GLY CA C 46.170 0.30 1 630 85 85 GLY N N 109.748 0.3 1 631 86 86 ILE H H 8.028 0.03 1 632 86 86 ILE HA H 3.591 0.03 1 633 86 86 ILE HB H 2.165 0.03 1 634 86 86 ILE HG2 H -0.092 0.03 1 635 86 86 ILE C C 176.632 0.30 1 636 86 86 ILE CA C 62.163 0.30 1 637 86 86 ILE CB C 37.717 0.30 1 638 86 86 ILE CD1 C 15.160 0.30 1 639 86 86 ILE CG1 C 28.650 0.30 1 640 86 86 ILE CG2 C 18.540 0.30 1 641 86 86 ILE N N 120.649 0.3 1 642 87 87 THR H H 10.266 0.03 1 643 87 87 THR HA H 4.658 0.03 1 644 87 87 THR C C 176.419 0.30 1 645 87 87 THR CA C 60.023 0.30 1 646 87 87 THR CB C 72.879 0.30 1 647 87 87 THR N N 122.990 0.3 1 648 88 88 MET H H 9.123 0.03 1 649 88 88 MET HB2 H 1.983 0.03 2 650 88 88 MET HG2 H 2.578 0.03 2 651 88 88 MET C C 178.108 0.30 1 652 88 88 MET CA C 56.656 0.30 1 653 88 88 MET CB C 30.390 0.30 1 654 88 88 MET CG C 32.279 0.30 1 655 88 88 MET N N 119.634 0.3 1 656 89 89 HIS H H 8.013 0.03 1 657 89 89 HIS HA H 4.118 0.03 1 658 89 89 HIS HB2 H 2.811 0.03 2 659 89 89 HIS HB3 H 2.396 0.03 2 660 89 89 HIS C C 177.077 0.30 1 661 89 89 HIS CA C 59.459 0.30 1 662 89 89 HIS CB C 30.539 0.30 1 663 89 89 HIS N N 120.343 0.3 1 664 90 90 HIS H H 6.694 0.03 1 665 90 90 HIS HA H 3.384 0.03 1 666 90 90 HIS HB2 H 2.617 0.03 2 667 90 90 HIS HB3 H 2.001 0.03 2 668 90 90 HIS C C 176.932 0.30 1 669 90 90 HIS CA C 60.590 0.30 1 670 90 90 HIS CB C 30.982 0.30 1 671 90 90 HIS N N 117.286 0.3 1 672 91 91 PHE H H 7.713 0.03 1 673 91 91 PHE HA H 2.067 0.03 1 674 91 91 PHE HB2 H 2.901 0.03 2 675 91 91 PHE HB3 H 1.716 0.03 2 676 91 91 PHE C C 175.446 0.30 1 677 91 91 PHE CA C 61.410 0.30 1 678 91 91 PHE CB C 38.914 0.30 1 679 91 91 PHE N N 118.177 0.3 1 680 92 92 SER H H 8.101 0.03 1 681 92 92 SER HB2 H 3.730 0.03 2 682 92 92 SER C C 177.170 0.30 1 683 92 92 SER CA C 61.350 0.30 1 684 92 92 SER CB C 62.250 0.30 1 685 92 92 SER N N 114.483 0.3 1 686 93 93 LEU H H 7.276 0.03 1 687 93 93 LEU HA H 3.678 0.03 1 688 93 93 LEU HB2 H 1.639 0.03 2 689 93 93 LEU HB3 H 0.977 0.03 2 690 93 93 LEU C C 179.439 0.30 1 691 93 93 LEU CA C 56.936 0.30 1 692 93 93 LEU CB C 42.057 0.30 1 693 93 93 LEU N N 121.983 0.3 1 694 94 94 VAL H H 7.228 0.03 1 695 94 94 VAL HA H 3.130 0.03 1 696 94 94 VAL HB H 0.487 0.03 1 697 94 94 VAL HG1 H -0.449 0.03 2 698 94 94 VAL HG2 H -0.675 0.03 2 699 94 94 VAL C C 176.460 0.30 1 700 94 94 VAL CA C 67.718 0.30 1 701 94 94 VAL CB C 30.390 0.30 1 702 94 94 VAL CG1 C 24.776 0.30 1 703 94 94 VAL CG2 C 19.492 0.30 1 704 94 94 VAL N N 120.785 0.3 1 705 95 95 ALA H H 7.896 0.03 1 706 95 95 ALA HA H 3.236 0.03 1 707 95 95 ALA HB H 0.767 0.03 1 708 95 95 ALA C C 179.460 0.30 1 709 95 95 ALA CA C 54.883 0.30 1 710 95 95 ALA CB C 16.576 0.30 1 711 95 95 ALA N N 121.677 0.3 1 712 96 96 GLY H H 7.541 0.03 1 713 96 96 GLY HA2 H 3.643 0.03 2 714 96 96 GLY HA3 H 3.506 0.03 2 715 96 96 GLY C C 175.639 0.30 1 716 96 96 GLY CA C 46.960 0.30 1 717 96 96 GLY N N 105.795 0.3 1 718 97 97 HIS H H 7.732 0.03 1 719 97 97 HIS HB2 H 3.117 0.03 2 720 97 97 HIS C C 178.760 0.30 1 721 97 97 HIS CA C 59.827 0.30 1 722 97 97 HIS CB C 31.178 0.30 1 723 97 97 HIS N N 121.193 0.3 1 724 98 98 LEU H H 8.526 0.03 1 725 98 98 LEU HA H 4.064 0.03 1 726 98 98 LEU HD1 H 0.155 0.03 2 727 98 98 LEU HG H 0.315 0.03 1 728 98 98 LEU C C 178.220 0.30 1 729 98 98 LEU CA C 58.110 0.30 1 730 98 98 LEU CB C 40.750 0.30 1 731 98 98 LEU CD1 C 21.195 0.30 1 732 98 98 LEU CG C 25.546 0.30 1 733 98 98 LEU N N 121.074 0.3 1 734 99 99 ALA H H 8.233 0.03 1 735 99 99 ALA HA H 3.879 0.03 1 736 99 99 ALA HB H 1.488 0.03 1 737 99 99 ALA C C 180.490 0.30 1 738 99 99 ALA CA C 56.069 0.30 1 739 99 99 ALA CB C 17.723 0.30 1 740 99 99 ALA N N 121.689 0.3 1 741 100 100 ASP H H 8.590 0.03 1 742 100 100 ASP HA H 4.379 0.03 1 743 100 100 ASP HB2 H 3.105 0.03 2 744 100 100 ASP HB3 H 2.735 0.03 2 745 100 100 ASP C C 179.401 0.30 1 746 100 100 ASP CA C 57.506 0.30 1 747 100 100 ASP CB C 40.294 0.30 1 748 100 100 ASP N N 120.247 0.3 1 749 101 101 ALA H H 8.784 0.03 1 750 101 101 ALA HA H 4.448 0.03 1 751 101 101 ALA HB H 1.852 0.03 1 752 101 101 ALA C C 180.947 0.30 1 753 101 101 ALA CA C 55.190 0.30 1 754 101 101 ALA CB C 18.696 0.30 1 755 101 101 ALA N N 125.997 0.3 1 756 102 102 LEU H H 8.786 0.03 1 757 102 102 LEU HA H 3.950 0.03 1 758 102 102 LEU HB2 H 2.141 0.03 2 759 102 102 LEU HB3 H 1.172 0.03 2 760 102 102 LEU HG H 0.802 0.03 1 761 102 102 LEU C C 178.418 0.30 1 762 102 102 LEU CA C 58.434 0.30 1 763 102 102 LEU CB C 42.063 0.30 1 764 102 102 LEU CG C 26.890 0.30 1 765 102 102 LEU N N 120.750 0.3 1 766 103 103 THR H H 8.627 0.03 1 767 103 103 THR HA H 3.940 0.03 1 768 103 103 THR HB H 4.400 0.03 1 769 103 103 THR C C 178.768 0.30 1 770 103 103 THR CA C 67.090 0.30 1 771 103 103 THR CB C 68.548 0.30 1 772 103 103 THR CG2 C 21.230 0.30 1 773 103 103 THR N N 118.365 0.3 1 774 104 104 ALA H H 8.369 0.03 1 775 104 104 ALA HA H 4.187 0.03 1 776 104 104 ALA HB H 1.597 0.03 1 777 104 104 ALA C C 178.416 0.30 1 778 104 104 ALA CA C 54.915 0.30 1 779 104 104 ALA CB C 17.981 0.30 1 780 104 104 ALA N N 126.264 0.3 1 781 105 105 ALA H H 7.514 0.03 1 782 105 105 ALA HA H 4.447 0.03 1 783 105 105 ALA HB H 1.570 0.03 1 784 105 105 ALA C C 177.484 0.30 1 785 105 105 ALA CA C 52.097 0.30 1 786 105 105 ALA CB C 18.934 0.30 1 787 105 105 ALA N N 118.412 0.3 1 788 106 106 GLY H H 7.956 0.03 1 789 106 106 GLY HA2 H 4.170 0.03 2 790 106 106 GLY C C 174.800 0.30 1 791 106 106 GLY CA C 45.459 0.30 1 792 106 106 GLY N N 106.590 0.3 1 793 107 107 VAL H H 7.760 0.03 1 794 107 107 VAL CA C 61.020 0.30 1 795 107 107 VAL N N 124.203 0.3 1 796 108 108 PRO HA H 4.479 0.03 1 797 108 108 PRO HB2 H 2.522 0.03 2 798 108 108 PRO HB3 H 2.089 0.03 2 799 108 108 PRO HG2 H 0.917 0.03 2 800 108 108 PRO C C 178.420 0.30 1 801 108 108 PRO CA C 63.065 0.30 1 802 108 108 PRO CB C 32.990 0.30 1 803 108 108 PRO CG C 28.109 0.30 1 804 109 109 SER H H 8.900 0.03 1 805 109 109 SER HA H 3.949 0.03 1 806 109 109 SER C C 176.608 0.30 1 807 109 109 SER CA C 62.590 0.30 1 808 109 109 SER N N 119.450 0.3 1 809 110 110 GLU H H 9.609 0.03 1 810 110 110 GLU HA H 4.148 0.03 1 811 110 110 GLU C C 178.766 0.30 1 812 110 110 GLU CA C 59.860 0.30 1 813 110 110 GLU CB C 28.510 0.30 1 814 110 110 GLU N N 120.439 0.3 1 815 111 111 THR H H 7.312 0.03 1 816 111 111 THR HA H 4.192 0.03 1 817 111 111 THR HB H 4.107 0.03 1 818 111 111 THR HG2 H 1.124 0.03 1 819 111 111 THR C C 176.055 0.30 1 820 111 111 THR CA C 65.210 0.30 1 821 111 111 THR CB C 67.870 0.30 1 822 111 111 THR CG2 C 23.630 0.30 1 823 111 111 THR N N 118.255 0.3 1 824 112 112 ILE H H 8.160 0.03 1 825 112 112 ILE HA H 3.359 0.03 1 826 112 112 ILE HB H 2.094 0.03 1 827 112 112 ILE HD1 H 0.822 0.03 1 828 112 112 ILE C C 177.589 0.30 1 829 112 112 ILE CA C 67.670 0.30 1 830 112 112 ILE CB C 36.890 0.30 1 831 112 112 ILE CD1 C 14.473 0.30 1 832 112 112 ILE CG1 C 29.667 0.30 1 833 112 112 ILE CG2 C 16.153 0.30 1 834 112 112 ILE N N 124.744 0.3 1 835 113 113 THR H H 8.210 0.03 1 836 113 113 THR HA H 3.729 0.03 1 837 113 113 THR C C 176.984 0.30 1 838 113 113 THR CA C 67.095 0.30 1 839 113 113 THR CB C 68.719 0.30 1 840 113 113 THR CG2 C 22.192 0.30 1 841 113 113 THR N N 115.615 0.3 1 842 114 114 GLU H H 7.313 0.03 1 843 114 114 GLU HA H 4.018 0.03 1 844 114 114 GLU HB2 H 2.290 0.03 2 845 114 114 GLU HB3 H 2.100 0.03 2 846 114 114 GLU HG2 H 2.161 0.03 2 847 114 114 GLU C C 179.560 0.30 1 848 114 114 GLU CA C 59.880 0.30 1 849 114 114 GLU CB C 29.840 0.30 1 850 114 114 GLU CG C 36.660 0.30 1 851 114 114 GLU N N 121.667 0.3 1 852 115 115 ILE H H 8.416 0.03 1 853 115 115 ILE HA H 3.401 0.03 1 854 115 115 ILE HB H 1.952 0.03 1 855 115 115 ILE C C 177.870 0.30 1 856 115 115 ILE CA C 66.330 0.30 1 857 115 115 ILE CB C 37.620 0.30 1 858 115 115 ILE CD1 C 14.854 0.30 1 859 115 115 ILE CG1 C 30.686 0.30 1 860 115 115 ILE CG2 C 16.413 0.30 1 861 115 115 ILE N N 121.426 0.3 1 862 116 116 LEU H H 8.763 0.03 1 863 116 116 LEU HA H 3.874 0.03 1 864 116 116 LEU HB2 H 1.792 0.03 2 865 116 116 LEU HB3 H 1.388 0.03 2 866 116 116 LEU C C 179.623 0.30 1 867 116 116 LEU CA C 57.567 0.30 1 868 116 116 LEU CB C 39.930 0.30 1 869 116 116 LEU N N 119.760 0.3 1 870 117 117 GLY H H 7.860 0.03 1 871 117 117 GLY HA2 H 3.910 0.03 2 872 117 117 GLY HA3 H 3.820 0.03 2 873 117 117 GLY C C 175.851 0.30 1 874 117 117 GLY CA C 46.533 0.30 1 875 117 117 GLY N N 106.767 0.3 1 876 118 118 VAL H H 7.559 0.03 1 877 118 118 VAL HA H 3.809 0.03 1 878 118 118 VAL HB H 2.293 0.03 1 879 118 118 VAL HG1 H 0.973 0.03 2 880 118 118 VAL HG2 H 0.787 0.03 2 881 118 118 VAL C C 177.330 0.30 1 882 118 118 VAL CA C 65.094 0.30 1 883 118 118 VAL CB C 31.560 0.30 1 884 118 118 VAL N N 121.296 0.3 1 885 119 119 ILE H H 7.302 0.03 1 886 119 119 ILE HA H 4.103 0.03 1 887 119 119 ILE HB H 1.809 0.03 1 888 119 119 ILE HG12 H 1.184 0.03 1 889 119 119 ILE C C 176.690 0.30 1 890 119 119 ILE CA C 60.977 0.30 1 891 119 119 ILE CB C 38.185 0.30 1 892 119 119 ILE CG1 C 27.049 0.30 1 893 119 119 ILE CG2 C 18.204 0.30 1 894 119 119 ILE N N 112.657 0.3 1 895 120 120 ALA H H 7.921 0.03 1 896 120 120 ALA HB H 1.474 0.03 1 897 120 120 ALA CA C 57.014 0.30 1 898 120 120 ALA CB C 15.865 0.30 1 899 120 120 ALA N N 124.164 0.3 1 900 121 121 PRO HA H 4.393 0.03 1 901 121 121 PRO HB2 H 2.433 0.03 2 902 121 121 PRO HD2 H 3.621 0.03 2 903 121 121 PRO C C 177.950 0.30 1 904 121 121 PRO CA C 65.160 0.30 1 905 121 121 PRO CB C 31.520 0.30 1 906 121 121 PRO CD C 51.554 0.30 1 907 121 121 PRO CG C 28.038 0.30 1 908 122 122 LEU H H 7.851 0.03 1 909 122 122 LEU HA H 4.428 0.03 1 910 122 122 LEU HB2 H 2.013 0.03 2 911 122 122 LEU HB3 H 1.449 0.03 2 912 122 122 LEU HD1 H 1.006 0.03 2 913 122 122 LEU HD2 H 0.817 0.03 2 914 122 122 LEU HG H 1.847 0.03 1 915 122 122 LEU C C 177.950 0.30 1 916 122 122 LEU CA C 55.805 0.30 1 917 122 122 LEU CB C 41.220 0.30 1 918 122 122 LEU CD1 C 26.926 0.30 1 919 122 122 LEU CG C 23.071 0.30 1 920 122 122 LEU N N 115.300 0.3 1 921 123 123 ALA H H 7.330 0.03 1 922 123 123 ALA HA H 2.701 0.03 1 923 123 123 ALA HB H 0.278 0.03 1 924 123 123 ALA C C 179.760 0.30 1 925 123 123 ALA CA C 56.130 0.30 1 926 123 123 ALA CB C 17.006 0.30 1 927 123 123 ALA N N 121.382 0.3 1 928 124 124 VAL H H 7.266 0.03 1 929 124 124 VAL HA H 3.803 0.03 1 930 124 124 VAL HB H 2.205 0.03 1 931 124 124 VAL C C 176.785 0.30 1 932 124 124 VAL CA C 65.150 0.30 1 933 124 124 VAL CB C 31.710 0.30 1 934 124 124 VAL CG1 C 20.869 0.30 1 935 124 124 VAL CG2 C 21.394 0.30 1 936 124 124 VAL N N 115.484 0.3 1 937 125 125 ASP H H 7.685 0.03 1 938 125 125 ASP HA H 5.259 0.03 1 939 125 125 ASP HB2 H 3.390 0.03 2 940 125 125 ASP C C 178.720 0.30 1 941 125 125 ASP CA C 57.308 0.30 1 942 125 125 ASP CB C 42.980 0.30 1 943 125 125 ASP N N 120.184 0.3 1 944 126 126 VAL H H 8.725 0.03 1 945 126 126 VAL HA H 6.739 0.03 1 946 126 126 VAL HB H 2.400 0.03 1 947 126 126 VAL C C 176.140 0.30 1 948 126 126 VAL CA C 67.360 0.30 1 949 126 126 VAL CB C 33.515 0.30 1 950 126 126 VAL N N 117.460 0.3 1 951 127 127 THR H H 7.826 0.03 1 952 127 127 THR HA H 4.868 0.03 1 953 127 127 THR HB H 4.431 0.03 1 954 127 127 THR HG2 H 0.830 0.03 1 955 127 127 THR C C 175.430 0.30 1 956 127 127 THR CA C 61.100 0.30 1 957 127 127 THR CB C 70.860 0.30 1 958 127 127 THR CG2 C 21.519 0.30 1 959 127 127 THR N N 104.670 0.3 1 960 128 128 SER H H 8.370 0.03 1 961 128 128 SER HA H 4.855 0.03 1 962 128 128 SER HB2 H 4.519 0.03 2 963 128 128 SER C C 175.644 0.30 1 964 128 128 SER CA C 59.690 0.30 1 965 128 128 SER CB C 64.578 0.30 1 966 128 128 SER N N 116.260 0.3 1 967 129 129 GLY H H 8.880 0.03 1 968 129 129 GLY HA2 H 4.383 0.03 2 969 129 129 GLY HA3 H 4.224 0.03 2 970 129 129 GLY C C 174.250 0.30 1 971 129 129 GLY CA C 45.514 0.30 1 972 129 129 GLY N N 111.260 0.3 1 973 130 130 GLU H H 8.577 0.03 1 974 130 130 GLU HA H 4.495 0.03 1 975 130 130 GLU HB2 H 2.218 0.03 2 976 130 130 GLU HB3 H 2.101 0.03 2 977 130 130 GLU HG2 H 2.416 0.03 2 978 130 130 GLU HG3 H 2.405 0.03 2 979 130 130 GLU C C 176.715 0.30 1 980 130 130 GLU CA C 56.737 0.30 1 981 130 130 GLU CB C 30.670 0.30 1 982 130 130 GLU CG C 36.396 0.30 1 983 130 130 GLU N N 120.864 0.3 1 984 131 131 SER H H 8.653 0.03 1 985 131 131 SER HA H 4.656 0.03 1 986 131 131 SER HB2 H 3.993 0.03 2 987 131 131 SER C C 174.898 0.30 1 988 131 131 SER CA C 58.390 0.30 1 989 131 131 SER CB C 63.990 0.30 1 990 131 131 SER N N 117.170 0.3 1 991 132 132 THR H H 8.399 0.03 1 992 132 132 THR HA H 4.514 0.03 1 993 132 132 THR HB H 4.349 0.03 1 994 132 132 THR HG2 H 1.295 0.03 1 995 132 132 THR C C 174.682 0.30 1 996 132 132 THR CA C 61.870 0.30 1 997 132 132 THR CB C 69.785 0.30 1 998 132 132 THR CG2 C 21.783 0.30 1 999 132 132 THR N N 116.246 0.3 1 1000 133 133 THR H H 8.250 0.03 1 1001 133 133 THR HA H 4.395 0.03 1 1002 133 133 THR HB H 4.225 0.03 1 1003 133 133 THR HG2 H 1.257 0.03 1 1004 133 133 THR C C 173.865 0.30 1 1005 133 133 THR CA C 61.703 0.30 1 1006 133 133 THR CB C 69.903 0.30 1 1007 133 133 THR CG2 C 21.861 0.30 1 1008 133 133 THR N N 116.960 0.3 1 1009 134 134 ALA H H 8.386 0.03 1 1010 134 134 ALA HA H 4.653 0.03 1 1011 134 134 ALA HB H 1.415 0.03 1 1012 134 134 ALA CA C 50.580 0.30 1 1013 134 134 ALA CB C 18.300 0.30 1 1014 134 134 ALA N N 128.617 0.3 1 1015 135 135 PRO HA H 4.499 0.03 1 1016 135 135 PRO HB2 H 2.299 0.03 2 1017 135 135 PRO HB3 H 2.053 0.03 2 1018 135 135 PRO HD2 H 3.837 0.03 2 1019 135 135 PRO HD3 H 3.708 0.03 2 1020 135 135 PRO HG2 H 1.976 0.03 2 1021 135 135 PRO HG3 H 1.983 0.03 2 1022 135 135 PRO C C 176.150 0.30 1 1023 135 135 PRO CA C 63.260 0.30 1 1024 135 135 PRO CB C 31.900 0.30 1 1025 135 135 PRO CD C 50.599 0.30 1 1026 135 135 PRO CG C 27.371 0.30 1 1027 136 136 VAL H H 7.751 0.03 1 1028 136 136 VAL HA H 4.034 0.03 1 1029 136 136 VAL HB H 2.096 0.03 1 1030 136 136 VAL CA C 63.480 0.30 1 1031 136 136 VAL CB C 33.298 0.30 1 1032 136 136 VAL N N 124.071 0.3 1 stop_ save_ save_heteronuclear_R1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $relax stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name trHbN _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 7 LEU H 1.9623313442 0.095411078786251477 2 11 GLU H 1.86637540582 0.053152176876133779 3 13 ILE H 1.64832584757 0.022980879560627426 4 14 SER H 1.68865336717 0.035315426009404939 5 15 ILE H 1.84353582274 0.045987831240965872 6 16 TYR H 1.7667343535 0.040335938432979321 7 17 ASP H 1.72270816727 0.030249244987156393 8 19 ILE H 1.67187048845 0.032438104947936794 9 20 GLY H 1.68026549782 0.027540269858911955 10 21 GLY H 1.70465389336 0.025032193048327111 11 22 HIS H 1.74120064618 0.031842341231162218 12 23 GLU H 1.53703059475 0.021638415144930277 13 24 ALA H 1.54026921769 0.014581233125659421 14 25 ILE H 1.57090608688 0.023363168721409967 15 26 GLU H 1.49908502848 0.025107793924949797 16 28 VAL H 1.53363244149 0.020017901597417037 17 30 GLU H 1.46795562044 0.018638904015841274 18 31 ASP H 1.4854510846 0.020738504820701033 19 32 PHE H 1.5419765752 0.023311025107579927 20 33 TYR H 1.56003442449 0.025974385374274298 21 34 VAL H 1.43250575626 0.019919564283509831 22 35 ARG H 1.52413422641 0.026629978745116027 23 36 VAL H 1.52325460145 0.023648549421514512 24 37 LEU H 1.52115354671 0.023471503123693605 25 38 ALA H 1.49369510434 0.020513276024774336 26 39 ASP H 1.6818720074 0.022587950829066381 27 40 ASP H 1.79236143042 0.02679464582992358 28 41 GLN H 1.54522217199 0.020832773825905253 29 42 LEU H 1.63890756734 0.02808382554469491 30 43 SER H 1.74614959837 0.021633849981682374 31 44 ALA H 1.94308182458 0.02671927902068125 32 45 PHE H 1.71795298803 0.022204362709357151 33 46 PHE H 1.75344348942 0.032536467373516099 34 47 SER H 1.66885398987 0.016709447663360331 35 49 THR H 1.75859255146 0.023581635618235938 36 51 MET H 1.99733401481 0.10191429820204449 37 52 SER H 1.75779950859 0.085098321438623864 38 53 ARG H 1.62035168295 0.026760692308826117 39 55 LYS H 1.65909165185 0.031461086051502656 40 56 GLY H 1.54885584094 0.024598479292365413 41 58 GLN H 1.67331720758 0.025431760491924593 42 59 VAL H 1.58100600568 0.025231896638215519 43 60 GLU H 1.61049995956 0.022306614018909043 44 61 PHE H 1.65663484374 0.024474766808962805 45 62 PHE H 1.71967623107 0.027789591472045454 46 63 ALA H 1.65061923533 0.019059176035145609 47 64 ALA H 1.55309552692 0.018419033221923235 48 66 LEU H 1.66638908595 0.025905560890632295 49 67 GLY H 1.51965667527 0.024852860760508098 50 68 GLY H 1.4957485239 0.027367123613050756 51 70 GLU H 1.68828349612 0.024566378665946249 52 72 TYR H 1.52917125227 0.022589110827835001 53 73 THR H 1.86216107539 0.052946422275913375 54 75 ALA H 1.74698789305 0.026279038190774859 55 77 MET H 1.61599695998 0.045316894827751177 56 78 LYS H 1.62485699872 0.043910412500686412 57 79 GLN H 1.39109495639 0.015705521380429407 58 80 VAL H 1.47397576235 0.022151087141550705 59 81 HIS H 1.66968871088 0.041719545780170418 60 82 GLN H 1.55903770774 0.01687364211130335 61 83 GLY H 1.50614056491 0.025313679671945942 62 84 ARG H 1.92754970864 0.048022058939656991 63 85 GLY H 1.71727292293 0.025954316227856326 64 86 ILE H 1.66976209888 0.039453122574923394 65 87 THR H 1.54716735762 0.024185033163075291 66 90 HIS H 1.59542184582 0.028268734074947805 67 91 PHE H 1.50585787276 0.018113301868959774 68 92 SER H 1.56900750763 0.024826968439582285 69 93 LEU H 1.56538261213 0.02613850984746436 70 94 VAL H 1.54423368821 0.018779496478541102 71 95 ALA H 1.48410222091 0.021318206884296392 72 96 GLY H 1.53394760158 0.018657493675632429 73 97 HIS H 1.61053673226 0.022935732791359038 74 98 LEU H 1.49293104576 0.016140011733800048 75 99 ALA H 1.48868744234 0.01897089634563557 76 100 ASP H 1.61231411565 0.020280944831389765 77 101 ALA H 1.49472954936 0.024874329359595999 78 102 LEU H 1.52138679362 0.026063039106561017 79 103 THR H 1.57267845755 0.018639110067352038 80 104 ALA H 1.54187281671 0.016945949738244127 81 105 ALA H 1.47688286864 0.018634024379923318 82 106 GLY H 1.69230301803 0.033128336689034851 83 112 ILE H 1.59102720564 0.017964808683314688 84 114 GLU H 1.55933435853 0.017242375483362739 85 115 ILE H 1.63749864361 0.022262781325663606 86 116 LEU H 1.67987323939 0.026527926629486907 87 117 GLY H 1.49395090218 0.01861589924317196 88 118 VAL H 1.57757608141 0.019723353256916702 89 119 ILE H 1.59590266028 0.029211788308778672 90 120 ALA H 1.49917446945 0.018964602712330095 91 122 LEU H 1.51540204901 0.019302537728502153 92 123 ALA H 1.56083884028 0.015331587259752916 93 124 VAL H 1.41665488519 0.016069839941059726 94 125 ASP H 1.42173897943 0.017468369952076696 95 126 VAL H 1.55765846676 0.030012371415511777 96 127 THR H 1.54829823435 0.027522014117129671 97 129 GLY H 2.05032337504 0.12647412341315914 98 130 GLU H 1.94621110122 0.042181162814579336 99 133 THR H 1.53242105474 0.095782703700589111 100 134 ALA H 1.33682708138 0.015057834362757224 101 136 VAL H 0.824714736132 0.0020089996432823532 stop_ save_ save_heteronuclear_R1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $relax stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name trHbN _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 7 LEU H 1.47404218462 0.043369072234228208 2 11 GLU H 1.38698572025 0.025079829718378379 3 13 ILE H 1.30765135561 0.016310392339518403 4 14 SER H 1.34638740728 0.024442653323508458 5 15 ILE H 1.37046484355 0.029184893232527074 6 16 TYR H 1.28566289286 0.025428148730533368 7 17 ASP H 1.34344613928 0.01972967421035143 8 19 ILE H 1.25065383787 0.020564574512502012 9 20 GLY H 1.24925001378 0.01443507920142178 10 21 GLY H 1.34215109745 0.016053386170515802 11 22 HIS H 1.32449022163 0.019908869953752451 12 23 GLU H 1.16346694465 0.012361413948944348 13 24 ALA H 1.20316176295 0.0099591047146862857 14 25 ILE H 1.17822282493 0.016238248817584587 15 26 GLU H 1.19407631314 0.018594960896238022 16 28 VAL H 1.19869833512 0.015483814429142683 17 30 GLU H 1.0954047716 0.012104130166721868 18 31 ASP H 1.1370102427 0.014356232599003609 19 32 PHE H 1.22581302974 0.014647331574251521 20 33 TYR H 1.17828658457 0.014864481527513219 21 34 VAL H 1.07754095898 0.012898066370616626 22 35 ARG H 1.13457122497 0.018427408842494213 23 36 VAL H 1.15532494304 0.01485341669733577 24 37 LEU H 1.17212578628 0.015527671807469442 25 38 ALA H 1.12822316336 0.011792241316308537 26 39 ASP H 1.25832501803 0.013411962251605005 27 40 ASP H 1.29545999179 0.014637864952115654 28 41 GLN H 1.1465403574 0.011506497341134469 29 42 LEU H 1.26132361204 0.018287318300801849 30 43 SER H 1.23022487787 0.014188285103110779 31 44 ALA H 1.44158405831 0.01391628765024863 32 45 PHE H 1.310317282 0.013291951581125262 33 46 PHE H 1.28839956798 0.018810449318298388 34 47 SER H 1.25333594581 0.0086414726935677196 35 49 THR H 1.28353922826 0.012030083489551089 36 51 MET H 1.29824827405 0.040293827807308037 37 52 SER H 1.23059358909 0.03345773237743576 38 53 ARG H 1.16588501714 0.013748038143752545 39 55 LYS H 1.27145899546 0.017658473620958848 40 56 GLY H 1.18218594135 0.015858699444914432 41 58 GLN H 1.33779401449 0.017690383102306015 42 59 VAL H 1.22894181757 0.016236005780137865 43 60 GLU H 1.15129706061 0.013023835168319066 44 61 PHE H 1.2668631249 0.014999066514046706 45 62 PHE H 1.31352688338 0.016865596733209021 46 63 ALA H 1.24323560858 0.011598657617277505 47 64 ALA H 1.19333026239 0.01119407420560211 48 66 LEU H 1.26320533158 0.018525982434699544 49 67 GLY H 1.1421376829 0.016708078229124578 50 68 GLY H 1.18819328778 0.017310031204729452 51 70 GLU H 1.32279741614 0.016742660185412716 52 72 TYR H 1.17850079438 0.014340662149372957 53 73 THR H 1.34294015564 0.026606738776896083 54 75 ALA H 1.30569351539 0.017314642552529236 55 77 MET H 1.3063782264 0.027118809221943353 56 78 LYS H 1.2855535969 0.02821190510891914 57 79 GLN H 1.08258976408 0.010884286677738888 58 80 VAL H 1.15876794496 0.014761479224407381 59 81 HIS H 1.28634892289 0.033076835576853363 60 82 GLN H 1.16352040774 0.011087077654907015 61 83 GLY H 1.13147815166 0.014141942234923635 62 84 ARG H 1.42413756144 0.023356513310871147 63 85 GLY H 1.34247003419 0.016879243413024117 64 86 ILE H 1.26224147811 0.026307826180761565 65 87 THR H 1.12893364694 0.013044013760273003 66 90 HIS H 1.14056720721 0.016978789756743089 67 91 PHE H 1.10369413159 0.011510416452936332 68 92 SER H 1.1003422073 0.015860931994653087 69 93 LEU H 1.209821887 0.015525360766632792 70 94 VAL H 1.16929370856 0.012535933189302989 71 95 ALA H 1.16066626334 0.013139466268574066 72 96 GLY H 1.10681437365 0.012233909430904914 73 97 HIS H 1.2015994485 0.015318740192988661 74 98 LEU H 1.09598144067 0.0099396477027260885 75 99 ALA H 1.16429934368 0.010882133221678242 76 100 ASP H 1.22390762368 0.012061793937724287 77 101 ALA H 1.1559043317 0.016667396315592872 78 102 LEU H 1.11025797051 0.012527584731263768 79 103 THR H 1.16484619407 0.010542123889335821 80 104 ALA H 1.17240772351 0.010330402293612715 81 105 ALA H 1.10551461967 0.014014602260996682 82 106 GLY H 1.2371922363 0.020825757078190101 83 112 ILE H 1.17775847359 0.010506093073910448 84 114 GLU H 1.24858032142 0.011810469770326943 85 115 ILE H 1.33263542321 0.017405442466277087 86 116 LEU H 1.28220590814 0.014609704846437109 87 117 GLY H 1.13107592263 0.012805123154410835 88 118 VAL H 1.30280336355 0.014405352289031047 89 119 ILE H 1.2478742638 0.020210745296601912 90 120 ALA H 1.20104627283 0.013171900897967674 91 122 LEU H 1.23127026108 0.014040883243394444 92 123 ALA H 1.221028629 0.011023249592352492 93 124 VAL H 1.0546877171 0.009918004713974948 94 125 ASP H 1.07399584997 0.011281363135056897 95 126 VAL H 1.21704332461 0.019113257608473554 96 127 THR H 1.17805633358 0.017466403924666356 97 129 GLY H 1.51324522596 0.047043725540291376 98 130 GLU H 1.56253310693 0.017140704758848466 99 133 THR H 1.20149009927 0.03863861762721179 100 134 ALA H 1.16578388791 0.006439482144543489 101 136 VAL H 0.752783677952 0.0018923980087289126 stop_ save_ save_heteronuclear_R1_list_3 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $relax stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name trHbN _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 7 LEU H 1.52240253449 0.14827023459400476 2 11 GLU H 1.18751664048 0.06467274243962319 3 13 ILE H 1.085670272 0.034172925537258002 4 14 SER H 1.02544816942 0.057442199486449755 5 15 ILE H 1.00505561036 0.06300748529846617 6 16 TYR H 0.9717706169 0.052400251998695552 7 17 ASP H 0.975123458597 0.03862010204221393 8 19 ILE H 0.928020488677 0.040696602950182063 9 20 GLY H 0.964391790759 0.03654139333644351 10 21 GLY H 1.03290466739 0.036335874710459043 11 22 HIS H 0.962111685515 0.044673669677310422 12 23 GLU H 0.940934312874 0.033927674087451377 13 24 ALA H 0.886096373258 0.021369318525918859 14 25 ILE H 0.817753538787 0.03627884433744262 15 26 GLU H 0.81829989584 0.050712831111492274 16 28 VAL H 0.890382375066 0.033349599860751457 17 30 GLU H 0.822209574167 0.028488103534483913 18 31 ASP H 0.861907098111 0.029447314384314006 19 32 PHE H 0.8556039756 0.027071943370525674 20 33 TYR H 0.859098998975 0.032971960698996827 21 34 VAL H 0.813092954591 0.028435273271954751 22 35 ARG H 0.885211529891 0.042488096308602993 23 36 VAL H 0.824372120367 0.034808361111172512 24 37 LEU H 0.822503953748 0.034556595928064059 25 38 ALA H 0.834182718579 0.028137895211349524 26 39 ASP H 0.939898912694 0.026054532184482896 27 40 ASP H 1.0350398205 0.037252698342646065 28 41 GLN H 0.862337287009 0.026802989616532467 29 42 LEU H 0.906729693442 0.036540916034123468 30 43 SER H 0.97362703383 0.027189937425259422 31 44 ALA H 1.09516233483 0.034980047076063399 32 45 PHE H 0.956924290563 0.028896987928710961 33 46 PHE H 0.942063128841 0.037364262139741831 34 47 SER H 0.93210690512 0.018235204087518407 35 49 THR H 0.972379383703 0.024692240037490976 36 51 MET H 0.934117910053 0.10122914672845706 37 52 SER H 0.883439750564 0.081880771886404316 38 53 ARG H 0.903520379698 0.035168740661905347 39 55 LYS H 0.911372445318 0.03782317408097173 40 56 GLY H 0.84582143362 0.032725441763271697 41 58 GLN H 0.977058937015 0.043468269424834775 42 59 VAL H 0.910469137438 0.036662535410344602 43 60 GLU H 0.894733420046 0.029317275209094187 44 61 PHE H 0.913113472172 0.034323676986170844 45 62 PHE H 0.977422876559 0.037072023799982493 46 63 ALA H 0.919777932588 0.030474806659820688 47 64 ALA H 0.884591086123 0.026038505281178858 48 66 LEU H 0.929888740798 0.035236682661905203 49 67 GLY H 0.861166265268 0.03600996815477684 50 68 GLY H 0.854988178304 0.037215005830647824 51 70 GLU H 0.958921875503 0.037624119855285465 52 72 TYR H 0.893315015286 0.027925856630042732 53 73 THR H 1.07138357583 0.080009921197391282 54 75 ALA H 1.0338510067 0.046104710396112199 55 77 MET H 0.979994517313 0.06410750296366069 56 78 LYS H 0.901065833051 0.066097859827451505 57 79 GLN H 0.856664114303 0.02422491417703429 58 80 VAL H 0.858246749734 0.034652917667522876 59 81 HIS H 0.993220552473 0.12105827054577921 60 82 GLN H 0.903694382845 0.026247743788017631 61 83 GLY H 0.880894520883 0.03082804493802271 62 84 ARG H 1.06270057672 0.055321014392877017 63 85 GLY H 0.977074039114 0.034530055186480169 64 86 ILE H 0.973628814374 0.064167362392450994 65 87 THR H 0.861957915097 0.026023524829182878 66 90 HIS H 0.868408968312 0.035519794021526607 67 91 PHE H 0.823882054047 0.023098530030991486 68 92 SER H 0.852843505128 0.036220472081317394 69 93 LEU H 0.783606983728 0.033289387828274987 70 94 VAL H 0.862817327087 0.02411138307765218 71 95 ALA H 0.836501951423 0.027784410772134192 72 96 GLY H 0.862254707166 0.02541151823730689 73 97 HIS H 0.868803968668 0.033267722727296313 74 98 LEU H 0.85447027886 0.02022234308975825 75 99 ALA H 0.84109030188 0.026896629688081243 76 100 ASP H 0.923386629298 0.029204300122939408 77 101 ALA H 0.84950831135 0.036842835832155474 78 102 LEU H 0.836235760393 0.03380712343293573 79 103 THR H 0.896149858117 0.025124061212124366 80 104 ALA H 0.866603523735 0.021940635859357828 81 105 ALA H 0.807829775325 0.031134389931026917 82 106 GLY H 0.910753092661 0.049964543034338012 83 112 ILE H 0.907176628321 0.024904707073973891 84 114 GLU H 0.882784952162 0.022938063602757946 85 115 ILE H 0.93246573338 0.035809201684276218 86 116 LEU H 0.926411013403 0.033172071416530349 87 117 GLY H 0.852420899599 0.027723666796248287 88 118 VAL H 0.935685037709 0.027005113215294051 89 119 ILE H 0.890961074072 0.043168224846953179 90 120 ALA H 0.818908312642 0.02951739991214905 91 122 LEU H 0.863468075588 0.027050624139521227 92 123 ALA H 0.852428392589 0.024864738712091803 93 124 VAL H 0.824547621934 0.024428463533773887 94 125 ASP H 0.835584363822 0.023694576943176646 95 126 VAL H 0.876597821084 0.042982893860534804 96 127 THR H 0.862157251838 0.033749850895821699 97 129 GLY H 1.24326544958 0.12559571077239282 98 130 GLU H 1.36620010373 0.047850301970368637 99 133 THR H 1.25817427281 0.12079466092236643 100 134 ALA H 1.25064026238 0.022276990185904219 101 136 VAL H 0.800081041558 0.0045088759149709574 stop_ save_ save_heteronuclear_R2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $relax stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nz _T2_value_units s-1 _Mol_system_component_name trHbN _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 7 LEU H 5.71891782683 0.18763393649066307 . . 2 11 GLU H 7.08168689699 0.12140072665559765 . . 3 13 ILE H 7.70770702122 0.062474987542050713 . . 4 14 SER H 11.3883343476 0.13818794435495416 . . 5 15 ILE H 12.4615820793 0.18306900199634285 . . 6 16 TYR H 12.6538756802 0.17260670715616727 . . 7 17 ASP H 12.3476897088 0.13215251187451427 . . 8 19 ILE H 12.3316913137 0.14259244716844552 . . 9 20 GLY H 12.0119520824 0.11238025768753618 . . 10 21 GLY H 11.4164737572 0.10224522731265492 . . 11 22 HIS H 13.4758024822 0.14850390229343527 . . 12 23 GLU H 14.0574563549 0.1128620859172874 . . 13 24 ALA H 12.3689436375 0.071715737925472464 . . 14 25 ILE H 13.2540256921 0.13211502843683989 . . 15 26 GLU H 14.5628975824 0.15419522793888099 . . 16 28 VAL H 12.7361644779 0.11857574496600573 . . 17 30 GLU H 15.0433530916 0.12692692405332948 . . 18 31 ASP H 14.5338191314 0.13273494638983166 . . 19 32 PHE H 13.6281230879 0.12446318671017444 . . 20 33 TYR H 14.136259348 0.13680903916620871 . . 21 34 VAL H 14.4121303772 0.12800074110244825 . . 22 35 ARG H 14.0087231841 0.16066607092491531 . . 23 36 VAL H 13.9104008963 0.1520659867081903 . . 24 37 LEU H 14.830281162 0.14974001776828935 . . 25 38 ALA H 14.2553796851 0.11850571183545511 . . 26 39 ASP H 11.6016246672 0.084758462954922564 . . 27 40 ASP H 12.0139050413 0.10246886331530511 . . 28 41 GLN H 13.6708511992 0.09944754386996156 . . 29 42 LEU H 12.1806522642 0.14354262002742532 . . 30 43 SER H 11.7572170159 0.077716317435597926 . . 31 44 ALA H 12.1148538251 0.091880384811287352 . . 32 45 PHE H 11.9353319211 0.095049145204146493 . . 33 46 PHE H 11.9529834557 0.12288825302876874 . . 34 47 SER H 12.3020051226 0.064252255601216141 . . 35 49 THR H 11.4185242726 0.085636996212297256 . . 36 51 MET H 13.6527313774 0.38959590422716961 . . 37 52 SER H 13.489867456 0.32725995906385363 . . 38 53 ARG H 13.9882759888 0.13928798777461726 . . 39 55 LYS H 12.7416702749 0.13913719389688883 . . 40 56 GLY H 13.2169263073 0.13499027811285769 . . 41 58 GLN H 12.301113333 0.12147134266627971 . . 42 59 VAL H 12.6859041594 0.13569734362175695 . . 43 60 GLU H 13.3949890054 0.12259986815881341 . . 44 61 PHE H 13.1289303899 0.12596978554007066 . . 45 62 PHE H 12.7626580436 0.13362582580732413 . . 46 63 ALA H 13.244384873 0.10829481278900234 . . 47 64 ALA H 13.5118685223 0.10280199837312297 . . 48 66 LEU H 11.8191732479 0.11361719096538531 . . 49 67 GLY H 14.2855210824 0.14222792714318 . . 50 68 GLY H 14.130429268 0.15222346906441231 . . 51 70 GLU H 10.9354874405 0.088196650137546642 . . 52 72 TYR H 10.6086471558 0.083318341601907486 . . 53 73 THR H 12.0306734422 0.19791906170633253 . . 54 75 ALA H 11.2440085718 0.10460150814984223 . . 55 77 MET H 14.4653718471 0.24122115728022564 . . 56 78 LYS H 13.844523789 0.21664181792633858 . . 57 79 GLN H 11.652009298 0.08484687461330935 . . 58 80 VAL H 13.924952604 0.13636207195365133 . . 59 81 HIS H 12.2796976658 0.21736915715912683 . . 60 82 GLN H 12.0725333175 0.083971548485736056 . . 61 83 GLY H 12.9333671645 0.12152125118893518 . . 62 84 ARG H 11.9008085069 0.15957290662565621 . . 63 85 GLY H 11.2321853254 0.10510529089009675 . . 64 86 ILE H 11.5836744568 0.16831616470584668 . . 65 87 THR H 13.3031397639 0.11073364641448256 . . 66 90 HIS H 13.9009047426 0.14118750319444778 . . 67 91 PHE H 14.1150295432 0.1051590043610859 . . 68 92 SER H 13.957717508 0.14184304247859802 . . 69 93 LEU H 13.0404548174 0.13132034339597112 . . 70 94 VAL H 14.0402678218 0.11276615251395536 . . 71 95 ALA H 14.3269048573 0.14352082484817422 . . 72 96 GLY H 13.4725885682 0.11000529906958885 . . 73 97 HIS H 12.9384737069 0.10828709003836937 . . 74 98 LEU H 13.8358109801 0.090772964971745987 . . 75 99 ALA H 14.8012884476 0.15548619868575531 . . 76 100 ASP H 13.7098745141 0.1055152385067465 . . 77 101 ALA H 13.8981221895 0.14328971177037444 . . 78 102 LEU H 14.5471821165 0.14051845336229032 . . 79 103 THR H 14.441884307 0.11185838655325722 . . 80 104 ALA H 12.6159326979 0.079973307392056561 . . 81 105 ALA H 13.3413475861 0.11299397388847873 . . 82 106 GLY H 12.5844091945 0.16505087867471188 . . 83 112 ILE H 14.7213086513 0.094667216591601488 . . 84 114 GLU H 12.7915599101 0.088127242570849904 . . 85 115 ILE H 12.1809401239 0.11623239844558968 . . 86 116 LEU H 13.5553858449 0.12746294467187183 . . 87 117 GLY H 13.4927440052 0.1068678299329292 . . 88 118 VAL H 11.8349597866 0.10281375212581491 . . 89 119 ILE H 12.8810440792 0.16281502935273265 . . 90 120 ALA H 13.2867537018 0.10757532519712353 . . 91 122 LEU H 12.4883722644 0.11557601144751839 . . 92 123 ALA H 13.20833624 0.083591557127646141 . . 93 124 VAL H 13.6046892049 0.10654361849372058 . . 94 125 ASP H 11.9637986395 0.09527701509696522 . . 95 126 VAL H 13.1608620071 0.15592794346156855 . . 96 127 THR H 12.4083676491 0.1419752648658682 . . 97 129 GLY H 7.63527920412 0.27126272480348385 . . 98 130 GLU H 6.53532361492 0.0718928179774765 . . 99 133 THR H 3.63142398121 0.17341195166165896 . . 100 134 ALA H 3.11549117582 0.023893504368792447 . . 101 136 VAL H 1.6557571602 0.0074973684019097745 . . stop_ save_ save_heteronuclear_R2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $relax stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units s-1 _Mol_system_component_name trHbN _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 7 LEU H 5.63151501864 0.15830310001116812 . . 2 11 GLU H 6.75312263377 0.10236359043075993 . . 3 13 ILE H 8.1800228146 0.069884291724758046 . . 4 14 SER H 12.5758267709 0.19019394033604398 . . 5 15 ILE H 13.2208561827 0.25554798061693818 . . 6 16 TYR H 13.0080504989 0.19288046816022944 . . 7 17 ASP H 13.684381302 0.17942049555198303 . . 8 19 ILE H 12.9238110699 0.16030034348818289 . . 9 20 GLY H 13.3950279977 0.13867342772372454 . . 10 21 GLY H 12.3509688801 0.1223428915679356 . . 11 22 HIS H 13.8821376225 0.18571250785935367 . . 12 23 GLU H 15.3973208156 0.1772367666384331 . . 13 24 ALA H 13.5531167801 0.093717628349379634 . . 14 25 ILE H 14.6742547429 0.18786038813930736 . . 15 26 GLU H 16.1689970271 0.23354024539154913 . . 16 28 VAL H 14.1078880683 0.15409647834613574 . . 17 30 GLU H 16.2053280301 0.16161455047997919 . . 18 31 ASP H 15.8759592925 0.18343635260198904 . . 19 32 PHE H 15.1133928258 0.17545703221106965 . . 20 33 TYR H 15.7422774581 0.18907845209263482 . . 21 34 VAL H 15.4442115379 0.13968368412407081 . . 22 35 ARG H 15.3208374016 0.21905626672455406 . . 23 36 VAL H 14.580746052 0.17911528184042899 . . 24 37 LEU H 16.2460936789 0.18825095623123816 . . 25 38 ALA H 15.6324934382 0.16507281697484216 . . 26 39 ASP H 12.3476157706 0.10332538318374042 . . 27 40 ASP H 12.789671655 0.12092869124452046 . . 28 41 GLN H 14.468229703 0.12752162012766768 . . 29 42 LEU H 12.9531411412 0.15114619409084665 . . 30 43 SER H 12.4358649434 0.10189807815497995 . . 31 44 ALA H 12.8936565915 0.097325790744918955 . . 32 45 PHE H 12.7421878364 0.097264647528682011 . . 33 46 PHE H 12.6065835789 0.15357220590083348 . . 34 47 SER H 13.1926893475 0.071118832601030427 . . 35 49 THR H 12.0091866868 0.088622498068733652 . . 36 51 MET H 14.6250589063 0.5032558518240654 . . 37 52 SER H 15.0503974355 0.38858538685502053 . . 38 53 ARG H 14.386843825 0.15101187725843662 . . 39 55 LYS H 13.7761285042 0.16892001212612626 . . 40 56 GLY H 14.6379741601 0.16949373462737008 . . 41 58 GLN H 13.079269419 0.14878158310599268 . . 42 59 VAL H 13.8482731546 0.15854945044167965 . . 43 60 GLU H 14.5811721129 0.1370332856249761 . . 44 61 PHE H 14.1607428843 0.16302398475496724 . . 45 62 PHE H 13.8810507638 0.17551161934453685 . . 46 63 ALA H 14.3034627367 0.12550304571733079 . . 47 64 ALA H 14.607843223 0.11980613888752328 . . 48 66 LEU H 12.5363767261 0.15144416033073718 . . 49 67 GLY H 15.9144218361 0.1919543169256849 . . 50 68 GLY H 14.9731623843 0.18723510079360084 . . 51 70 GLU H 10.9922564665 0.12166767721535815 . . 52 72 TYR H 11.3431864841 0.10475160796060762 . . 53 73 THR H 12.6214509701 0.23178438960243891 . . 54 75 ALA H 12.0196027313 0.1272400571330545 . . 55 77 MET H 15.6275948412 0.33724541896951588 . . 56 78 LYS H 14.1299693206 0.25930591199151565 . . 57 79 GLN H 12.4667010838 0.10194828477144961 . . 58 80 VAL H 15.3598060346 0.16835125218524427 . . 59 81 HIS H 12.9457619441 0.3330588621291144 . . 60 82 GLN H 12.9659705144 0.1062032375417922 . . 61 83 GLY H 13.3502496912 0.15094858149882992 . . 62 84 ARG H 12.7665969658 0.18829410284655354 . . 63 85 GLY H 11.8655303555 0.12520711251173433 . . 64 86 ILE H 12.1664431448 0.20071009153308936 . . 65 87 THR H 14.1671527759 0.12326035553518486 . . 66 90 HIS H 14.9488116243 0.1606850882880137 . . 67 91 PHE H 15.1391891163 0.11949483000676228 . . 68 92 SER H 14.8365666519 0.15723992176536022 . . 69 93 LEU H 14.4133930337 0.17259020887416018 . . 70 94 VAL H 15.1695640075 0.1238491372664849 . . 71 95 ALA H 16.3431835783 0.17980400759162113 . . 72 96 GLY H 14.8683349607 0.13048052088847625 . . 73 97 HIS H 14.6586676404 0.16140850680228591 . . 74 98 LEU H 14.7309030417 0.099499873871532751 . . 75 99 ALA H 15.7113182594 0.14020401674759495 . . 76 100 ASP H 15.01559947 0.14481293565809708 . . 77 101 ALA H 14.9122367085 0.19275428449474369 . . 78 102 LEU H 15.7174571695 0.17597573628207538 . . 79 103 THR H 15.6851349095 0.12878679447877867 . . 80 104 ALA H 13.8519537118 0.10230272240330281 . . 81 105 ALA H 15.2031536539 0.15743136324900561 . . 82 112 ILE H 14.5393875121 0.1025969733406937 . . 83 114 GLU H 13.6912276492 0.11122390735912746 . . 84 115 ILE H 12.7054614649 0.13751840978598337 . . 85 116 LEU H 14.7622734283 0.15388753410859701 . . 86 117 GLY H 14.8634516863 0.13376919400938028 . . 87 118 VAL H 13.1473020558 0.11417326783066889 . . 88 119 ILE H 14.1007353731 0.18773911778958313 . . 89 120 ALA H 13.8440679056 0.12378338131876809 . . 90 122 LEU H 13.7155332504 0.12740362182209405 . . 91 123 ALA H 14.370228834 0.10422106936299415 . . 92 124 VAL H 14.99195275 0.1226843559092379 . . 93 125 ASP H 12.966663614 0.10820591232551972 . . 94 126 VAL H 14.6561654389 0.19926811750515075 . . 95 127 THR H 14.0721075527 0.17150734675548746 . . 96 129 GLY H 7.6327905665 0.23993343733926562 . . 97 130 GLU H 6.14647375279 0.069057847370384062 . . 98 133 THR H 3.37492586215 0.14524743235243479 . . 99 134 ALA H 2.78928186988 0.019336358315877867 . . 100 136 VAL H 1.11678735433 0.0044101915380507497 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name trHbN _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 2.00E+07 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 7 LEU -0.121522693997 0.0366032210835 11 GLU 0.181716833891 0.0278706800446 13 ILE 0.317629179331 0.0189969604863 14 SER 0.529909706546 0.0282167042889 15 ILE 0.797263681592 0.0310945273632 16 TYR 0.817243472981 0.0303582270795 17 ASP 0.805173133083 0.0208594075928 19 ILE 0.800921187308 0.0255885363357 20 GLY 0.786516853933 0.0200642054575 21 GLY 0.726783793474 0.0179275726067 22 HIS 0.75 0.0222024866785 23 GLU 0.686953597848 0.0168123739072 24 ALA 0.756920415225 0.0144175317186 25 ILE 0.746773475745 0.0222518914108 26 GLU 0.716403634625 0.0239120038259 28 VAL 0.771769383698 0.0198807157058 30 GLU 0.70528602462 0.0181028240406 31 ASP 0.75644028103 0.0195160031226 32 PHE 0.785291943829 0.0184774575018 33 TYR 0.730304293456 0.0208420175073 34 VAL 0.789494013132 0.0193124758594 35 ARG 0.788048552754 0.0233426704015 36 VAL 0.759488272921 0.0213219616205 37 LEU 0.774823431658 0.020772746157 38 ALA 0.766805266805 0.017325017325 39 ASP 0.783094098884 0.0159489633174 40 ASP 0.680453635757 0.0166777851901 41 GLN 0.720729366603 0.0159948816379 42 LEU 0.694598043386 0.0212675457252 43 SER 0.763897564022 0.0156152404747 44 ALA 0.757955936353 0.015299877601 45 PHE 0.797359735974 0.016501650165 46 PHE 0.775100401606 0.0223114680946 47 SER 0.774677608441 0.0117233294256 49 THR 0.760115606936 0.0160565189467 51 MET 0.79117147708 0.0424448217317 52 SER 0.672752808989 0.0351123595506 53 ARG 0.789055973266 0.0208855472013 55 LYS 0.719534883721 0.0232558139535 56 GLY 0.779164873009 0.0215238915196 58 GLN 0.796574770259 0.0208855472013 59 VAL 0.757467677218 0.0222915737851 60 GLU 0.741071428571 0.0186011904762 61 PHE 0.71683991684 0.02079002079 62 PHE 0.720188902007 0.0196772924046 63 ALA 0.753908692933 0.0156347717323 64 ALA 0.722691917484 0.0169090294217 66 LEU 0.783393501805 0.0225631768953 67 GLY 0.796271637816 0.0221926320462 68 GLY 0.719647822057 0.0231696014829 70 GLU 0.706046141607 0.0198886237072 72 TYR 0.687100413689 0.0188040616773 73 THR 0.685897435897 0.0291375291375 75 ALA 0.726516052319 0.0198176773682 77 MET 0.795131845842 0.0338066260987 78 LYS 0.807734204793 0.0272331154684 79 GLN 0.590052015605 0.0162548764629 80 VAL 0.597272362615 0.0200561572403 81 HIS 0.61815920398 0.0310945273632 82 GLN 0.7264 0.016 83 GLY 0.7225 0.0208333333333 84 ARG 0.778227848101 0.0253164556962 85 GLY 0.777610818933 0.0187828700225 86 ILE 0.761793826441 0.0291205591147 87 THR 0.786469344609 0.0176180408739 90 HIS 0.745206646783 0.021303792075 91 PHE 0.766950488805 0.0157678965626 92 SER 0.760030864198 0.0192901234568 93 LEU 0.744486692015 0.0190114068441 94 VAL 0.745587745588 0.01665001665 95 ALA 0.779382270357 0.0200561572403 96 GLY 0.819863013699 0.0171232876712 97 HIS 0.713960546282 0.0189681335357 98 LEU 0.717341040462 0.014450867052 99 ALA 0.737699355277 0.0169664065151 100 ASP 0.762655045256 0.0167616493463 101 ALA 0.755515533543 0.02251238181 102 LEU 0.712801330008 0.0207813798836 103 THR 0.821220484514 0.0153327200245 104 ALA 0.738660258336 0.015019525383 105 ALA 0.783973412112 0.0184638109306 106 GLY 0.792836398838 0.0242013552759 112 ILE 0.807939287799 0.0145942790426 114 GLU 0.799939558779 0.0151103052282 115 ILE 0.76875483372 0.0193348801237 116 LEU 0.782345305063 0.0216356555604 117 GLY 0.814726840855 0.0169664065151 118 VAL 0.785583607757 0.0182949140139 119 ILE 0.732347328244 0.0238549618321 120 ALA 0.740778001341 0.0167672702884 122 LEU 0.750441852245 0.0176740897844 123 ALA 0.743043725156 0.0141964792731 124 VAL 0.729288975864 0.0163078930202 125 ASP 0.676461091379 0.0161446561188 126 VAL 0.733057423694 0.0258665287118 127 THR 0.709734513274 0.0221238938053 129 GLY 0.433164128596 0.0423011844332 130 GLU 0.236031518625 0.0179083094556 133 THR -0.8233562316 0.0490677134446 134 ALA -1.09889893826 0.00983090837593 136 VAL -1.78342225315 0.00386607902266 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name trHbN _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 2.00E+07 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 7 LEU 0.0221625251847 0.0282068502351 11 GLU 0.243608297154 0.0202604920405 13 ILE 0.350351461339 0.015538290788 14 SER 0.540298507463 0.0208955223881 15 ILE 0.810163551402 0.0245327102804 16 TYR 0.793013555787 0.021897810219 17 ASP 0.748452696729 0.0185676392573 19 ILE 0.695936478281 0.0196170014012 20 GLY 0.756524981357 0.0156599552573 21 GLY 0.784224497535 0.0159271899886 22 HIS 0.748185117967 0.019056261343 23 GLU 0.788532883642 0.0141652613828 24 ALA 0.743902439024 0.0116407982262 25 ILE 0.754774305556 0.0182291666667 26 GLU 0.777777777778 0.0209267563528 28 VAL 0.763871506049 0.017521902378 30 GLU 0.815033161385 0.0154753131909 31 ASP 0.806587514362 0.0160857908847 32 PHE 0.786027944112 0.0167664670659 33 TYR 0.777425742574 0.0166336633663 34 VAL 0.810589907605 0.0149253731343 35 ARG 0.786745964316 0.017841971113 36 VAL 0.777471445451 0.0165419456479 37 LEU 0.754951456311 0.0163106796117 38 ALA 0.793281653747 0.0135658914729 39 ASP 0.792724992161 0.0131702728128 40 ASP 0.791907514451 0.0134874759152 41 GLN 0.793964016251 0.0121880441091 42 LEU 0.762837249782 0.0182767624021 43 SER 0.734888951364 0.0118077031206 44 ALA 0.75344391341 0.0118077031206 45 PHE 0.80889163322 0.0129669651127 46 PHE 0.757411273486 0.0175365344468 47 SER 0.771440553575 0.00880687775215 49 THR 0.783814374646 0.0118845500849 51 MET 0.785195936139 0.0304789550073 52 SER 0.790849673203 0.0274509803922 53 ARG 0.767557251908 0.0160305343511 55 LYS 0.748852732582 0.017521902378 56 GLY 0.774706867672 0.0175879396985 58 GLN 0.782051282051 0.0168269230769 59 VAL 0.799212598425 0.0165354330709 60 GLU 0.795008912656 0.0149732620321 61 PHE 0.77647489923 0.0153902528399 62 PHE 0.762977099237 0.0160305343511 63 ALA 0.77368586717 0.0132200188857 64 ALA 0.728808353808 0.0128992628993 66 LEU 0.790636042403 0.0185512367491 67 GLY 0.77687366167 0.0179871520343 68 GLY 0.784725136383 0.0176248426353 70 GLU 0.747181266262 0.0182133564614 72 TYR 0.683625336927 0.0141509433962 73 THR 0.794676806084 0.0228136882129 75 ALA 0.709556057186 0.0158013544018 77 MET 0.801219512195 0.0256097560976 78 LYS 0.765266106443 0.0235294117647 79 GLN 0.632375656472 0.0129749768304 80 VAL 0.712103407756 0.0164512338425 81 HIS 0.755150554675 0.0332805071315 82 GLN 0.753938248267 0.0132325141777 83 GLY 0.720527617477 0.0173124484749 84 ARG 0.776249426868 0.019257221458 85 GLY 0.809813463098 0.0170316301703 86 ILE 0.760747663551 0.0261682242991 87 THR 0.749523204069 0.0133502860776 90 HIS 0.80561043066 0.016594231529 91 PHE 0.786308973173 0.0129509713228 92 SER 0.802631578947 0.016253869969 93 LEU 0.830343213729 0.0163806552262 94 VAL 0.78177616375 0.0138659623638 95 ALA 0.820900900901 0.0151351351351 96 GLY 0.757691087853 0.0133206470029 97 HIS 0.783987316686 0.0166468489893 98 LEU 0.753904146473 0.0113085621971 99 ALA 0.774146054181 0.0123674911661 100 ASP 0.778582202112 0.0126696832579 101 ALA 0.759493670886 0.0177215189873 102 LEU 0.774460431655 0.0151079136691 103 THR 0.777746793084 0.0117122141662 104 ALA 0.786605206074 0.0113882863341 105 ALA 0.767013888889 0.0145833333333 106 GLY 0.732595666206 0.0193637621024 112 ILE 0.796528173022 0.0119521912351 114 GLU 0.783571220507 0.0122341974949 115 ILE 0.768206734534 0.0164447924824 116 LEU 0.798279906177 0.0164190774042 117 GLY 0.803262642741 0.0137030995106 118 VAL 0.772036474164 0.0141843971631 119 ILE 0.74734900876 0.0193637621024 120 ALA 0.751068727392 0.0138112463006 122 LEU 0.810356892932 0.0146955913226 123 ALA 0.796595245084 0.012327560904 124 VAL 0.678384212149 0.0129509713228 125 ASP 0.658854166667 0.013671875 126 VAL 0.724938271605 0.0207407407407 127 THR 0.743326488706 0.0172484599589 129 GLY 0.54845814978 0.0308370044053 130 GLU 0.325301204819 0.0129749768304 133 THR -0.373913043478 0.0280936454849 134 ALA -0.70644312952 0.0069033530572 136 VAL -1.53641444899 0.00350379577876 stop_ save_ save_heteronuclear_noe_list_3 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name trHbN _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 2.00E+07 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 7 LEU 0.314996232102 0.0226073850791 11 GLU 0.365363735071 0.0162866449511 13 ILE 0.470540758676 0.0121065375303 14 SER 0.619109947644 0.0196335078534 15 ILE 0.810868031052 0.0211714890614 16 TYR 0.8125 0.01875 17 ASP 0.844074844075 0.0155925155925 19 ILE 0.84977324263 0.0170068027211 20 GLY 0.809300140911 0.0140911225928 21 GLY 0.836113837095 0.0147203140334 22 HIS 0.869641808573 0.0176159718144 23 GLU 0.771222410866 0.0127334465195 24 ALA 0.788537549407 0.0098814229249 25 ILE 0.791558103179 0.0156331422616 26 GLU 0.811023622047 0.0196850393701 28 VAL 0.823129251701 0.0145772594752 30 GLU 0.904052165813 0.0139729855612 31 ASP 0.831996434938 0.0133689839572 32 PHE 0.841397849462 0.0134408602151 33 TYR 0.86467308667 0.0152052711607 34 VAL 0.809178743961 0.012077294686 35 ARG 0.817382307294 0.0155199172271 36 VAL 0.805696846389 0.0152594099695 37 LEU 0.866737176097 0.0158646218932 38 ALA 0.880068288519 0.0128040973111 39 ASP 0.841325811001 0.0105782792666 40 ASP 0.793465577596 0.0116686114352 41 GLN 0.80317577548 0.0110782865583 42 LEU 0.796330275229 0.0137614678899 43 SER 0.816104078762 0.0105485232068 44 ALA 0.802334337349 0.0112951807229 45 PHE 0.865963266901 0.0117233294256 46 PHE 0.848421052632 0.0157894736842 47 SER 0.824823465508 0.00814774579033 49 THR 0.81036234338 0.0101591601761 51 MET 0.821976149915 0.0255536626917 52 SER 0.817453963171 0.0240192153723 53 ARG 0.791760977818 0.0135808057945 55 LYS 0.800870511425 0.0163220892274 56 GLY 0.831813576494 0.0151975683891 58 GLN 0.876002137894 0.0160342063068 59 VAL 0.780203784571 0.0145560407569 60 GLU 0.823811600523 0.0130832969908 61 PHE 0.880662445202 0.014612761812 62 PHE 0.868532206969 0.0158394931362 63 ALA 0.800256081946 0.0128040973111 64 ALA 0.830730265935 0.0126635711271 66 LEU 0.81489036206 0.0152983171851 67 GLY 0.821853961678 0.0155359917141 68 GLY 0.832139201638 0.0153531218014 70 GLU 0.765339578454 0.0140515222482 72 TYR 0.72516286645 0.0122149837134 73 THR 0.749666221629 0.0200267022697 75 ALA 0.759340126152 0.0145560407569 77 MET 0.86468401487 0.0223048327138 78 LYS 0.790178571429 0.0223214285714 79 GLN 0.668639053254 0.0118343195266 80 VAL 0.773303916161 0.0165471594043 81 HIS 0.756291390728 0.0397350993377 82 GLN 0.769739561802 0.0124018189334 83 GLY 0.77626459144 0.0145914396887 84 ARG 0.858147713951 0.0175849941383 85 GLY 0.830384117393 0.0129477772982 86 ILE 0.850678733032 0.0226244343891 87 THR 0.828232593726 0.0114766641163 90 HIS 0.821850393701 0.0147637795276 91 PHE 0.850704225352 0.0105633802817 92 SER 0.884395813511 0.0142721217888 93 LEU 0.821734985701 0.0142993326978 94 VAL 0.784989858012 0.0121703853955 95 ALA 0.855855855856 0.0135135135135 96 GLY 0.842725598527 0.0110497237569 97 HIS 0.843631178707 0.0142585551331 98 LEU 0.819863680623 0.00973709834469 99 ALA 0.879932829555 0.0125944584383 100 ASP 0.830968788002 0.0121605188488 101 ALA 0.820224719101 0.016051364366 102 LEU 0.830777096115 0.0153374233129 103 THR 0.87173231091 0.0104566050889 104 ALA 0.837883959044 0.0102389078498 105 ALA 0.768615902398 0.0126209507783 106 GLY 0.778770949721 0.0167597765363 112 ILE 0.795212765957 0.00997340425532 114 GLU 0.874786178584 0.0102634279849 115 ILE 0.786641929499 0.0139146567718 116 LEU 0.834877384196 0.016348773842 117 GLY 0.843182696022 0.0115874855156 118 VAL 0.850122850123 0.012285012285 119 ILE 0.849449204406 0.0183598531212 120 ALA 0.856580673371 0.013117621338 122 LEU 0.821596244131 0.0128040973111 123 ALA 0.901587301587 0.0119047619048 124 VAL 0.756983240223 0.0119712689545 125 ASP 0.738528481013 0.0118670886076 126 VAL 0.818825194621 0.0212314225053 127 THR 0.801859099804 0.0146771037182 129 GLY 0.604549431321 0.0262467191601 130 GLU 0.479737553068 0.0115785411038 133 THR 0.00955882352941 0.0220588235294 134 ALA -0.200037009623 0.00555144337528 136 VAL -0.65769258907 0.00219474723828 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Software_label $ModelFree stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name trHbN _Tau_e_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 7 LEU H . 0.324 0.021 . . . . . . . . . . . . 11 GLU H . 0.439 0.014 . . . . . . . . . . . . 13 ILE H . 0.492 0.010 . . . . . . . . . . . . 14 SER H . 0.857 0.016 . . . . . . . . . . . . 15 ILE H . 0.923 0.022 . . . . . . . . . . . . 16 TYR H . 0.917 0.020 . . . . . . . . . . . . 17 ASP H . 0.928 0.018 . . . . . . . . . . . . 19 ILE H . 0.891 0.018 . . . . . . . . . . . . 20 GLY H . 0.889 0.015 . . . . . . . . . . . . 21 GLY H . 0.873 0.014 . . . . . . . . . . . . 22 HIS H . 0.928 0.018 . . . . . . . . . . . . 23 GLU H . 0.913 0.016 . . . . . . . . . . . . 24 ALA H . 0.820 0.013 . . . . . . . . . . . . 25 ILE H . 0.902 0.017 . . . . . . . . . . . . 26 GLU H . 0.947 0.018 . . . . . . . . . . . . 28 VAL H . 0.881 0.015 . . . . . . . . . . . . 30 GLU H . 0.876 0.019 . . . . . . . . . . . . 31 ASP H . 0.927 0.016 . . . . . . . . . . . . 32 PHE H . 0.927 0.017 . . . . . . . . . . . . 33 TYR H . 0.894 0.022 . . . . . . . . . . . . 34 VAL H . 0.900 0.015 . . . . . . . . . . . . 35 ARG H . 0.917 0.019 . . . . . . . . . . . . 36 VAL H . 0.909 0.018 . . . . . . . . . . . . 37 LEU H . 0.952 0.017 . . . . . . . . . . . . 38 ALA H . 0.918 0.016 . . . . . . . . . . . . 39 ASP H . 0.853 0.014 . . . . . . . . . . . . 40 ASP H . 0.897 0.016 . . . . . . . . . . . . 41 GLN H . 0.900 0.016 . . . . . . . . . . . . 42 LEU H . 0.884 0.018 . . . . . . . . . . . . 43 SER H . 0.872 0.014 . . . . . . . . . . . . 44 ALA H . 0.888 0.016 . . . . . . . . . . . . 45 PHE H . 0.887 0.015 . . . . . . . . . . . . 46 PHE H . 0.889 0.017 . . . . . . . . . . . . 47 SER H . 0.889 0.013 . . . . . . . . . . . . 49 THR H . 0.858 0.014 . . . . . . . . . . . . 51 MET H . 0.963 0.030 . . . . . . . . . . . . 52 SER H . 0.940 0.028 . . . . . . . . . . . . 53 ARG H . 0.904 0.016 . . . . . . . . . . . . 55 LYS H . 0.913 0.018 . . . . . . . . . . . . 56 GLY H . 0.905 0.017 . . . . . . . . . . . . 58 GLN H . 0.896 0.017 . . . . . . . . . . . . 59 VAL H . 0.899 0.016 . . . . . . . . . . . . 60 GLU H . 0.904 0.016 . . . . . . . . . . . . 61 PHE H . 0.921 0.016 . . . . . . . . . . . . 62 PHE H . 0.931 0.017 . . . . . . . . . . . . 63 ALA H . 0.927 0.016 . . . . . . . . . . . . 64 ALA H . 0.903 0.016 . . . . . . . . . . . . 66 LEU H . 0.872 0.016 . . . . . . . . . . . . 67 GLY H . 0.933 0.017 . . . . . . . . . . . . 68 GLY H . 0.912 0.016 . . . . . . . . . . . . 70 GLU H . 0.781 0.016 . . . . . . . . . . . . 72 TYR H . 0.788 0.014 . . . . . . . . . . . . 73 THR H . 0.907 0.022 . . . . . . . . . . . . 75 ALA H . 0.809 0.017 . . . . . . . . . . . . 77 MET H . 0.974 0.021 . . . . . . . . . . . . 78 LYS H . 0.932 0.022 . . . . . . . . . . . . 79 GLN H . 0.747 0.014 . . . . . . . . . . . . 80 VAL H . 0.889 0.018 . . . . . . . . . . . . 81 HIS H . 0.875 0.023 . . . . . . . . . . . . 82 GLN H . 0.842 0.013 . . . . . . . . . . . . 83 GLY H . 0.779 0.019 . . . . . . . . . . . . 84 ARG H . 0.742 0.032 . . . . . . . . . . . . 85 GLY H . 0.858 0.014 . . . . . . . . . . . . 86 ILE H . 0.859 0.021 . . . . . . . . . . . . 87 THR H . 0.789 0.019 . . . . . . . . . . . . 90 HIS H . 0.857 0.021 . . . . . . . . . . . . 91 PHE H . 0.821 0.018 . . . . . . . . . . . . 92 SER H . 0.865 0.022 . . . . . . . . . . . . 93 LEU H . 0.895 0.016 . . . . . . . . . . . . 94 VAL H . 0.857 0.018 . . . . . . . . . . . . 95 ALA H . 0.860 0.019 . . . . . . . . . . . . 96 GLY H . 0.889 0.015 . . . . . . . . . . . . 97 HIS H . 0.898 0.015 . . . . . . . . . . . . 98 LEU H . 0.817 0.016 . . . . . . . . . . . . 99 ALA H . 0.877 0.017 . . . . . . . . . . . . 100 ASP H . 0.922 0.015 . . . . . . . . . . . . 101 ALA H . 0.836 0.021 . . . . . . . . . . . . 102 LEU H . 0.837 0.019 . . . . . . . . . . . . 103 THR H . 0.940 0.015 . . . . . . . . . . . . 104 ALA H . 0.872 0.014 . . . . . . . . . . . . 105 ALA H . 0.779 0.017 . . . . . . . . . . . . 106 GLY H . 0.828 0.021 . . . . . . . . . . . . 112 ILE H . 0.855 0.017 . . . . . . . . . . . . 114 GLU H . 0.893 0.015 . . . . . . . . . . . . 115 ILE H . 0.882 0.015 . . . . . . . . . . . . 116 LEU H . 0.952 0.017 . . . . . . . . . . . . 117 GLY H . 0.899 0.015 . . . . . . . . . . . . 118 VAL H . 0.880 0.016 . . . . . . . . . . . . 119 ILE H . 0.912 0.019 . . . . . . . . . . . . 120 ALA H . 0.882 0.015 . . . . . . . . . . . . 122 LEU H . 0.886 0.015 . . . . . . . . . . . . 123 ALA H . 0.907 0.015 . . . . . . . . . . . . 124 VAL H . 0.862 0.014 . . . . . . . . . . . . 125 ASP H . 0.780 0.014 . . . . . . . . . . . . 126 VAL H . 0.914 0.018 . . . . . . . . . . . . 127 THR H . 0.874 0.017 . . . . . . . . . . . . 129 GLY H . 0.434 0.030 . . . . . . . . . . . . 130 GLU H . 0.323 0.009 . . . . . . . . . . . . 133 THR H . 0.166 0.018 . . . . . . . . . . . . 134 ALA H . 0.132 0.003 . . . . . . . . . . . . 136 VAL H . 0.030 0.001 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_