data_34161 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the complex of TRPV5(655-725) with a Calmodulin E32Q/E68Q double mutant ; _BMRB_accession_number 34161 _BMRB_flat_file_name bmr34161.str _Entry_type original _Submission_date 2017-07-09 _Accession_date 2017-07-09 _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 Vuister G. W. . 2 Bokhovchuk F. M. . 3 Bate N. . . 4 Kovalevskaya N. . . 5 Goult B. T. . 6 Spronk C. A.E.M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 929 "13C chemical shifts" 482 "15N chemical shifts" 181 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-08-09 update BMRB 'update entry citation' 2018-04-20 original author 'original release' stop_ _Original_release_date 2018-04-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Structural Basis of Calcium Dependent Inactivation of the Transient Receptor Potential Vanilloid 5 Channel. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29584409 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bokhovchuk F. M. . 2 Bate N. . . 3 Kovalevskaya N. V. . 4 Goult B. T. . 5 Spronk C. A.E.M. . 6 Vuister G. W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 57 _Journal_issue 18 _Journal_ASTM BICHAW _Journal_ISSN 1520-4995 _Journal_CSD 0033 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2623 _Page_last 2635 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Calmodulin-1, Transient receptor potential cation channel subfamily V member 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 'entity_3, 1' $entity_CA 'entity_3, 2' $entity_CA stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 16937.652 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 150 _Mol_residue_sequence ; SMADQLTEEQIAEFKEAFSL FDKDGDGTITTKQLGTVMRS LGQNPTEAELQDMINEVDAD GNGTIDFPQFLTMMARKMKD TDSEEEIREAFRVFDKDGNG YISAAELRHVMTNLGEKLTD EEVDEMIREADIDGDGQVNY EEFVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 SER 2 0 MET 3 1 ALA 4 2 ASP 5 3 GLN 6 4 LEU 7 5 THR 8 6 GLU 9 7 GLU 10 8 GLN 11 9 ILE 12 10 ALA 13 11 GLU 14 12 PHE 15 13 LYS 16 14 GLU 17 15 ALA 18 16 PHE 19 17 SER 20 18 LEU 21 19 PHE 22 20 ASP 23 21 LYS 24 22 ASP 25 23 GLY 26 24 ASP 27 25 GLY 28 26 THR 29 27 ILE 30 28 THR 31 29 THR 32 30 LYS 33 31 GLN 34 32 LEU 35 33 GLY 36 34 THR 37 35 VAL 38 36 MET 39 37 ARG 40 38 SER 41 39 LEU 42 40 GLY 43 41 GLN 44 42 ASN 45 43 PRO 46 44 THR 47 45 GLU 48 46 ALA 49 47 GLU 50 48 LEU 51 49 GLN 52 50 ASP 53 51 MET 54 52 ILE 55 53 ASN 56 54 GLU 57 55 VAL 58 56 ASP 59 57 ALA 60 58 ASP 61 59 GLY 62 60 ASN 63 61 GLY 64 62 THR 65 63 ILE 66 64 ASP 67 65 PHE 68 66 PRO 69 67 GLN 70 68 PHE 71 69 LEU 72 70 THR 73 71 MET 74 72 MET 75 73 ALA 76 74 ARG 77 75 LYS 78 76 MET 79 77 LYS 80 78 ASP 81 79 THR 82 80 ASP 83 81 SER 84 82 GLU 85 83 GLU 86 84 GLU 87 85 ILE 88 86 ARG 89 87 GLU 90 88 ALA 91 89 PHE 92 90 ARG 93 91 VAL 94 92 PHE 95 93 ASP 96 94 LYS 97 95 ASP 98 96 GLY 99 97 ASN 100 98 GLY 101 99 TYR 102 100 ILE 103 101 SER 104 102 ALA 105 103 ALA 106 104 GLU 107 105 LEU 108 106 ARG 109 107 HIS 110 108 VAL 111 109 MET 112 110 THR 113 111 ASN 114 112 LEU 115 113 GLY 116 114 GLU 117 115 LYS 118 116 LEU 119 117 THR 120 118 ASP 121 119 GLU 122 120 GLU 123 121 VAL 124 122 ASP 125 123 GLU 126 124 MET 127 125 ILE 128 126 ARG 129 127 GLU 130 128 ALA 131 129 ASP 132 130 ILE 133 131 ASP 134 132 GLY 135 133 ASP 136 134 GLY 137 135 GLN 138 136 VAL 139 137 ASN 140 138 TYR 141 139 GLU 142 140 GLU 143 141 PHE 144 142 VAL 145 143 GLN 146 144 MET 147 145 MET 148 146 THR 149 147 ALA 150 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 7722.194 _Mol_thiol_state 'not present' _Details . _Residue_count 73 _Mol_residue_sequence ; GADKEDDQEHPSEKQPSGAE SGTLARASLALPTSSLSRTA SQSSSHRGWEILRQNTLGHL NLGLNLSEGDGEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 653 GLY 2 654 ALA 3 655 ASP 4 656 LYS 5 657 GLU 6 658 ASP 7 659 ASP 8 660 GLN 9 661 GLU 10 662 HIS 11 663 PRO 12 664 SER 13 665 GLU 14 666 LYS 15 667 GLN 16 668 PRO 17 669 SER 18 670 GLY 19 671 ALA 20 672 GLU 21 673 SER 22 674 GLY 23 675 THR 24 676 LEU 25 677 ALA 26 678 ARG 27 679 ALA 28 680 SER 29 681 LEU 30 682 ALA 31 683 LEU 32 684 PRO 33 685 THR 34 686 SER 35 687 SER 36 688 LEU 37 689 SER 38 690 ARG 39 691 THR 40 692 ALA 41 693 SER 42 694 GLN 43 695 SER 44 696 SER 45 697 SER 46 698 HIS 47 699 ARG 48 700 GLY 49 701 TRP 50 702 GLU 51 703 ILE 52 704 LEU 53 705 ARG 54 706 GLN 55 707 ASN 56 708 THR 57 709 LEU 58 710 GLY 59 711 HIS 60 712 LEU 61 713 ASN 62 714 LEU 63 715 GLY 64 716 LEU 65 717 ASN 66 718 LEU 67 719 SER 68 720 GLU 69 721 GLY 70 722 ASP 71 723 GLY 72 724 GLU 73 725 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'CALM1, CALM, CAM, CAM1' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'TRPV5, ECAC1' 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 $entity_1 'recombinant technology' . . . . . $entity_2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '220 uM 13C/15N Calmodulin, 220 uM hTRPV5(655-725), 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 220 uM '[U-99% 13C; U-99% 15N]' $entity_2 220 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '380 uM [U-99% 15N] Calmodulin, 380 uM [U-99% 13C; U-99% 15N] hTRPV5(655-725), 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 380 uM '[U-99% 15N]' $entity_2 380 uM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name AnalysisAssign _Version 3.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name YASARA _Version 15.6 loop_ _Vendor _Address _Electronic_address 'Yasara Biosciences; Krieger et al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_5 _Saveframe_category software _Name NMRPipe _Version 7.9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVI _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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 'ionic strength' 84 0.01 mM pH 7.4 0.1 pH pressure 1 0.1 atm temperature 308 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 HDO H 1 H ppm 4.677 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 3 ALA HA H 4.193 0.008 1 2 1 3 ALA HB H 1.355 0.005 1 3 1 3 ALA CA C 54.368 0.03 1 4 1 3 ALA CB C 20.004 0 1 5 2 4 ASP H H 7.973 0.002 1 6 2 4 ASP HA H 4.541 0.013 1 7 2 4 ASP HB2 H 2.719 0.008 2 8 2 4 ASP HB3 H 2.719 0.008 2 9 2 4 ASP CA C 55.967 0 1 10 2 4 ASP CB C 41.909 0 1 11 2 4 ASP N N 117.259 0.018 1 12 3 5 GLN H H 7.92 0.003 1 13 3 5 GLN HA H 4.379 0.007 1 14 3 5 GLN HB2 H 2.216 0.012 2 15 3 5 GLN HB3 H 2.033 0.014 2 16 3 5 GLN HG2 H 2.38 0.019 2 17 3 5 GLN HG3 H 2.369 0.004 2 18 3 5 GLN CA C 56.738 0.033 1 19 3 5 GLN CB C 30.923 0.037 1 20 3 5 GLN CG C 32.737 0.023 1 21 3 5 GLN N N 117.622 0.03 1 22 4 6 LEU H H 7.855 0.001 1 23 4 6 LEU HB2 H 1.811 0.008 2 24 4 6 LEU HB3 H 1.473 0.015 2 25 4 6 LEU HG H 1.793 0.026 1 26 4 6 LEU HD1 H 0.956 0.008 2 27 4 6 LEU HD2 H 0.926 0.006 2 28 4 6 LEU CB C 44.728 0.046 1 29 4 6 LEU CG C 28.485 0.012 1 30 4 6 LEU CD1 C 28.195 0.017 1 31 4 6 LEU CD2 C 24.846 0.029 1 32 4 6 LEU N N 120.806 0.002 1 33 5 7 THR H H 8.714 0.005 1 34 5 7 THR HA H 4.5 0 1 35 5 7 THR HG2 H 1.385 0.02 1 36 5 7 THR CA C 61.419 0.032 1 37 5 7 THR CG2 C 23.027 0.042 1 38 5 7 THR N N 112.577 0.079 1 39 6 8 GLU H H 9 0.002 1 40 6 8 GLU HA H 3.975 0.003 1 41 6 8 GLU HB2 H 2.016 0.048 2 42 6 8 GLU HB3 H 2.016 0.048 2 43 6 8 GLU HG2 H 2.317 0.022 2 44 6 8 GLU HG3 H 2.317 0.022 2 45 6 8 GLU CA C 61.083 0.037 1 46 6 8 GLU CB C 30.261 0.02 1 47 6 8 GLU CG C 38.035 0.045 1 48 6 8 GLU N N 120.438 0.18 1 49 7 9 GLU H H 8.681 0.003 1 50 7 9 GLU HA H 4.067 0.009 1 51 7 9 GLU HB2 H 1.961 0.018 2 52 7 9 GLU HB3 H 1.962 0.017 2 53 7 9 GLU HG2 H 2.37 0.019 2 54 7 9 GLU HG3 H 2.37 0.019 2 55 7 9 GLU CA C 61.05 0.018 1 56 7 9 GLU CB C 30.066 0.053 1 57 7 9 GLU CG C 38.059 0.033 1 58 7 9 GLU N N 119.36 0.042 1 59 8 10 GLN H H 7.705 0.002 1 60 8 10 GLN HA H 3.805 0.007 1 61 8 10 GLN HB2 H 1.889 0.419 2 62 8 10 GLN HB3 H 1.627 0.3 2 63 8 10 GLN HG2 H 2.264 0.005 2 64 8 10 GLN HG3 H 2.352 0.039 2 65 8 10 GLN HE21 H 7.499 0.005 2 66 8 10 GLN HE22 H 6.723 0.001 2 67 8 10 GLN CA C 59.688 0.008 1 68 8 10 GLN CB C 30.164 0.068 1 69 8 10 GLN CG C 35.89 0.034 1 70 8 10 GLN N N 120.398 0.045 1 71 8 10 GLN NE2 N 112.175 0.007 1 72 9 11 ILE H H 8.254 0.002 1 73 9 11 ILE HA H 3.524 0.002 1 74 9 11 ILE HB H 1.886 0.004 1 75 9 11 ILE HG12 H 1.842 0.007 2 76 9 11 ILE HG13 H 0.762 0.014 2 77 9 11 ILE HG2 H 0.951 0.017 1 78 9 11 ILE HD1 H 1.147 0.001 1 79 9 11 ILE CA C 67.713 0.024 1 80 9 11 ILE CB C 39.171 0.013 1 81 9 11 ILE CG1 C 32.223 0.064 1 82 9 11 ILE CG2 C 18.588 0.031 1 83 9 11 ILE CD1 C 18.373 0.029 1 84 9 11 ILE N N 118.531 0.014 1 85 10 12 ALA H H 7.996 0.002 1 86 10 12 ALA HA H 4.168 0.006 1 87 10 12 ALA HB H 1.538 0.005 1 88 10 12 ALA CA C 56.42 0.034 1 89 10 12 ALA CB C 19.101 0.068 1 90 10 12 ALA N N 120.604 0.038 1 91 11 13 GLU H H 7.787 0 1 92 11 13 GLU HA H 4.171 0.009 1 93 11 13 GLU HB2 H 2.081 0.002 2 94 11 13 GLU HB3 H 2.081 0.002 2 95 11 13 GLU HG2 H 2.428 0.011 2 96 11 13 GLU HG3 H 2.428 0.011 2 97 11 13 GLU CA C 60.455 0.075 1 98 11 13 GLU CB C 30.413 0 1 99 11 13 GLU CG C 37.731 0 1 100 11 13 GLU N N 120.085 0.017 1 101 12 14 PHE H H 8.607 0.003 1 102 12 14 PHE HA H 4.956 0.012 1 103 12 14 PHE HB2 H 3.68 0.005 2 104 12 14 PHE HB3 H 3.538 0.011 2 105 12 14 PHE HD1 H 7.196 0 1 106 12 14 PHE HD2 H 7.196 0 1 107 12 14 PHE HE1 H 7.361 0 1 108 12 14 PHE HE2 H 7.361 0 1 109 12 14 PHE CA C 59.605 0.076 1 110 12 14 PHE CB C 38.152 0.045 1 111 12 14 PHE CD2 C 131.01 0 1 112 12 14 PHE CE2 C 131.291 0 1 113 12 14 PHE N N 120.085 0.023 1 114 13 15 LYS H H 9.287 0.002 1 115 13 15 LYS HA H 3.786 0.012 1 116 13 15 LYS HB2 H 1.819 0.008 1 117 13 15 LYS HB3 H 1.952 0.011 1 118 13 15 LYS HG2 H 1.143 0.008 2 119 13 15 LYS HG3 H 0.826 0.01 2 120 13 15 LYS HD2 H 1.325 0.012 2 121 13 15 LYS HD3 H 1.233 0.014 2 122 13 15 LYS HE2 H 2.688 0.009 2 123 13 15 LYS HE3 H 2.688 0.009 2 124 13 15 LYS CA C 60.802 0.047 1 125 13 15 LYS CB C 33.113 0.073 1 126 13 15 LYS CG C 25.889 0.036 1 127 13 15 LYS CD C 29.733 0.069 1 128 13 15 LYS CE C 43.078 0.053 1 129 13 15 LYS N N 121.912 0.026 1 130 14 16 GLU H H 8.181 0.001 1 131 14 16 GLU HA H 4.077 0 1 132 14 16 GLU HB2 H 2.219 0.006 2 133 14 16 GLU HB3 H 2.22 0.007 2 134 14 16 GLU HG2 H 2.379 0.006 2 135 14 16 GLU HG3 H 2.379 0.006 2 136 14 16 GLU CB C 30.415 0.036 1 137 14 16 GLU CG C 36.945 0.025 1 138 14 16 GLU N N 120.85 0.017 1 139 15 17 ALA H H 7.753 0.003 1 140 15 17 ALA HA H 4.351 0.014 1 141 15 17 ALA HB H 1.755 0.007 1 142 15 17 ALA CA C 56.355 0 1 143 15 17 ALA CB C 20.167 0.019 1 144 15 17 ALA N N 121.107 0.021 1 145 16 18 PHE H H 8.52 0 1 146 16 18 PHE HA H 3.704 0.006 1 147 16 18 PHE HB2 H 3.255 0.008 2 148 16 18 PHE HB3 H 2.961 0.008 2 149 16 18 PHE HE1 H 6.955 0.004 1 150 16 18 PHE HE2 H 6.955 0.004 1 151 16 18 PHE HZ H 7.018 0.005 1 152 16 18 PHE CA C 63.338 0.032 1 153 16 18 PHE CB C 41.724 0.021 1 154 16 18 PHE CE2 C 131.409 0.093 1 155 16 18 PHE CZ C 131.49 0.006 1 156 16 18 PHE N N 117.635 0 1 157 17 19 SER H H 8.503 0.002 1 158 17 19 SER HA H 4.227 0.001 1 159 17 19 SER HB2 H 4.042 0.007 2 160 17 19 SER HB3 H 4.042 0.007 2 161 17 19 SER CA C 62.921 0.035 1 162 17 19 SER CB C 64.244 0.02 1 163 17 19 SER N N 111.414 0.017 1 164 18 20 LEU H H 7.631 0.002 1 165 18 20 LEU HA H 3.941 0.001 1 166 18 20 LEU HB2 H 1.743 0.009 2 167 18 20 LEU HB3 H 1.384 0 2 168 18 20 LEU HG H 1.425 0.005 1 169 18 20 LEU HD1 H 0.837 0.008 2 170 18 20 LEU HD2 H 0.736 0 2 171 18 20 LEU CA C 58.311 0.04 1 172 18 20 LEU CB C 42.81 0.02 1 173 18 20 LEU CG C 27.715 0.066 1 174 18 20 LEU CD1 C 25.309 0.014 1 175 18 20 LEU N N 121.906 0.015 1 176 19 21 PHE H H 7.253 0.004 1 177 19 21 PHE HA H 4.316 0.001 1 178 19 21 PHE HB2 H 2.436 0.004 1 179 19 21 PHE HB3 H 3.059 0.006 1 180 19 21 PHE HD1 H 7.542 0.001 1 181 19 21 PHE HD2 H 7.542 0.001 1 182 19 21 PHE HE1 H 7.442 0.003 1 183 19 21 PHE HE2 H 7.442 0.003 1 184 19 21 PHE HZ H 7.076 0.003 1 185 19 21 PHE CA C 60.49 0.038 1 186 19 21 PHE CB C 40.375 0.019 1 187 19 21 PHE CD2 C 132.38 0.065 1 188 19 21 PHE CE2 C 131.507 0.092 1 189 19 21 PHE CZ C 131.443 0.02 1 190 19 21 PHE N N 114.197 0.026 1 191 20 22 ASP H H 7.664 0.004 1 192 20 22 ASP HA H 5.157 0.003 1 193 20 22 ASP HB2 H 2.77 0.006 2 194 20 22 ASP HB3 H 2.036 0.012 2 195 20 22 ASP CA C 53.381 0.065 1 196 20 22 ASP CB C 40.545 0.03 1 197 20 22 ASP N N 122.161 0.036 1 198 21 23 LYS H H 7.923 0 1 199 21 23 LYS HA H 4.011 0.007 1 200 21 23 LYS HB2 H 1.887 0 2 201 21 23 LYS HB3 H 1.885 0.006 2 202 21 23 LYS HG2 H 1.569 0.005 2 203 21 23 LYS HG3 H 1.515 0.011 2 204 21 23 LYS HD2 H 1.705 0.016 2 205 21 23 LYS HD3 H 1.671 0.013 2 206 21 23 LYS CA C 59.864 0.011 1 207 21 23 LYS CB C 33.208 0.049 1 208 21 23 LYS CG C 26.223 0.017 1 209 21 23 LYS CD C 29.775 0.024 1 210 21 23 LYS N N 122.612 0 1 211 22 24 ASP H H 8.603 0.004 1 212 22 24 ASP HA H 4.544 0.01 1 213 22 24 ASP HB2 H 2.872 0.005 2 214 22 24 ASP HB3 H 2.644 0.025 2 215 22 24 ASP CA C 54.344 0 1 216 22 24 ASP CB C 40.542 0.049 1 217 22 24 ASP N N 113.661 0.04 1 218 23 25 GLY H H 7.548 0.006 1 219 23 25 GLY HA2 H 3.873 0.01 2 220 23 25 GLY HA3 H 3.965 0.01 2 221 23 25 GLY CA C 48.345 0.045 1 222 23 25 GLY N N 108.968 0.081 1 223 24 26 ASP H H 8.426 0.002 1 224 24 26 ASP HB2 H 3.044 0.008 2 225 24 26 ASP HB3 H 2.634 0.008 2 226 24 26 ASP CB C 41.809 0.069 1 227 24 26 ASP N N 119.86 0.015 1 228 25 27 GLY H H 10.374 0.001 1 229 25 27 GLY HA2 H 4.437 0.01 2 230 25 27 GLY HA3 H 3.785 0.008 2 231 25 27 GLY CA C 46.506 0.035 1 232 25 27 GLY N N 112.759 0.018 1 233 26 28 THR H H 8.103 0.004 1 234 26 28 THR HA H 5.683 0.015 1 235 26 28 THR HB H 4.11 0.002 1 236 26 28 THR HG2 H 1.092 0.011 1 237 26 28 THR CA C 60.946 0.049 1 238 26 28 THR CB C 74.124 0.032 1 239 26 28 THR CG2 C 22.449 0 1 240 26 28 THR N N 110.009 0.034 1 241 27 29 ILE H H 8.846 0.003 1 242 27 29 ILE HA H 4.886 0.016 1 243 27 29 ILE HB H 1.821 0.007 1 244 27 29 ILE HG12 H 1.152 0.012 2 245 27 29 ILE HG13 H 0.816 0.01 2 246 27 29 ILE HG2 H -0.008 0.006 1 247 27 29 ILE HD1 H 0.335 0.009 1 248 27 29 ILE CA C 60.821 0.036 1 249 27 29 ILE CB C 42.093 0.027 1 250 27 29 ILE CG1 C 25.574 0.03 1 251 27 29 ILE CG2 C 16.763 0.019 1 252 27 29 ILE CD1 C 14.905 0.043 1 253 27 29 ILE N N 117.069 0.035 1 254 28 30 THR H H 8.64 0.002 1 255 28 30 THR HA H 5.17 0.006 1 256 28 30 THR HB H 4.709 0 1 257 28 30 THR HG2 H 1.311 0.009 1 258 28 30 THR CA C 61.337 0.04 1 259 28 30 THR CG2 C 23.111 0.011 1 260 28 30 THR N N 111.19 0.01 1 261 29 31 THR H H 8.368 0.003 1 262 29 31 THR HA H 3.796 0.003 1 263 29 31 THR HB H 4.302 0 1 264 29 31 THR HG2 H 1.166 0.01 1 265 29 31 THR CA C 66.244 0.097 1 266 29 31 THR CB C 68.349 0.008 1 267 29 31 THR CG2 C 24.638 0.019 1 268 29 31 THR N N 111.683 0.036 1 269 30 32 LYS H H 7.512 0 1 270 30 32 LYS HA H 4.21 0.002 1 271 30 32 LYS HB2 H 1.835 0.01 2 272 30 32 LYS HB3 H 1.835 0.01 2 273 30 32 LYS HG2 H 1.53 0.008 2 274 30 32 LYS HG3 H 1.53 0.008 2 275 30 32 LYS HD2 H 1.677 0.002 2 276 30 32 LYS HD3 H 1.677 0.002 2 277 30 32 LYS HE2 H 3.04 0.004 2 278 30 32 LYS HE3 H 2.993 0.015 2 279 30 32 LYS CA C 59.181 0 1 280 30 32 LYS CB C 33.381 0.05 1 281 30 32 LYS CG C 25.754 0.013 1 282 30 32 LYS CD C 30.198 0 1 283 30 32 LYS CE C 43.377 0 1 284 30 32 LYS N N 119.161 0 1 285 31 33 GLN H H 7.621 0.005 1 286 31 33 GLN HA H 4.335 0.002 1 287 31 33 GLN HB2 H 1.856 0.011 2 288 31 33 GLN HB3 H 2.283 0.011 2 289 31 33 GLN HG2 H 2.246 0.004 2 290 31 33 GLN HG3 H 2.129 0.006 2 291 31 33 GLN HE21 H 7.482 0 2 292 31 33 GLN HE22 H 6.659 0 2 293 31 33 GLN CA C 57.56 0.021 1 294 31 33 GLN CB C 31.431 0.059 1 295 31 33 GLN CG C 34.242 0.01 1 296 31 33 GLN N N 117.01 0.011 1 297 31 33 GLN NE2 N 111.378 0.01 1 298 32 34 LEU H H 7.39 0.003 1 299 32 34 LEU HA H 3.767 0.009 1 300 32 34 LEU HB2 H 1.399 0.001 2 301 32 34 LEU HB3 H 1.399 0 2 302 32 34 LEU HG H 1.573 0.009 1 303 32 34 LEU HD1 H 1.031 0.002 2 304 32 34 LEU HD2 H 0.911 0.001 2 305 32 34 LEU CA C 59.72 0.008 1 306 32 34 LEU CB C 42.934 0.023 1 307 32 34 LEU CG C 28.078 0.043 1 308 32 34 LEU CD1 C 24.632 0.017 1 309 32 34 LEU CD2 C 27.127 0.04 1 310 32 34 LEU N N 120.128 0.016 1 311 33 35 GLY H H 8.807 0.004 1 312 33 35 GLY HA2 H 3.906 0.008 2 313 33 35 GLY HA3 H 3.514 0.007 2 314 33 35 GLY CA C 49.256 0.061 1 315 33 35 GLY N N 105.942 0.031 1 316 34 36 THR H H 7.566 0.004 1 317 34 36 THR HA H 3.825 0.01 1 318 34 36 THR HB H 3.96 0.009 1 319 34 36 THR HG2 H 1.179 0.018 1 320 34 36 THR CA C 67.047 0.065 1 321 34 36 THR CB C 69.322 0.013 1 322 34 36 THR CG2 C 24.323 0.032 1 323 34 36 THR N N 117.542 0.023 1 324 35 37 VAL H H 7.828 0.002 1 325 35 37 VAL HA H 3.21 0.007 1 326 35 37 VAL HB H 1.835 0.01 1 327 35 37 VAL HG1 H 0.465 0.006 2 328 35 37 VAL HG2 H 0.712 0.007 2 329 35 37 VAL CA C 67.177 0.041 1 330 35 37 VAL CB C 32.284 0.039 1 331 35 37 VAL CG1 C 23.321 0.034 1 332 35 37 VAL CG2 C 22.96 0.024 1 333 35 37 VAL N N 122.858 0.031 1 334 36 38 MET H H 8.367 0.003 1 335 36 38 MET HA H 4.08 0.014 1 336 36 38 MET HB2 H 1.892 0.014 1 337 36 38 MET HB3 H 2.125 0.01 1 338 36 38 MET HG2 H 2.705 0.008 2 339 36 38 MET HG3 H 2.649 0 2 340 36 38 MET HE H 2.144 0.007 1 341 36 38 MET CA C 60.763 0.004 1 342 36 38 MET CB C 32.565 0.052 1 343 36 38 MET CG C 33.364 0 1 344 36 38 MET CE C 18.188 0.013 1 345 36 38 MET N N 118.217 0.045 1 346 37 39 ARG H H 8.327 0.002 1 347 37 39 ARG HB2 H 1.996 0 2 348 37 39 ARG HB3 H 1.937 0 2 349 37 39 ARG HG2 H 1.681 0.003 2 350 37 39 ARG HG3 H 1.61 0 2 351 37 39 ARG HD2 H 3.049 0.003 2 352 37 39 ARG HD3 H 3.048 0.004 2 353 37 39 ARG CB C 31.14 0 1 354 37 39 ARG CG C 28.934 0 1 355 37 39 ARG CD C 43.11 0 1 356 37 39 ARG N N 119.582 0.022 1 357 38 40 SER H H 8.069 0.002 1 358 38 40 SER HA H 4.314 0 1 359 38 40 SER HB2 H 4.478 0 2 360 38 40 SER HB3 H 4.478 0 2 361 38 40 SER CA C 62.803 0 1 362 38 40 SER CB C 62.795 0 1 363 38 40 SER N N 119.103 0.007 1 364 39 41 LEU H H 7.369 0.003 1 365 39 41 LEU HA H 1.957 0 1 366 39 41 LEU HB2 H 1.972 0 2 367 39 41 LEU HB3 H 1.972 0.004 2 368 39 41 LEU HD1 H 1.173 0 2 369 39 41 LEU HD2 H 1.111 0.005 2 370 39 41 LEU CB C 43.807 0.052 1 371 39 41 LEU CD1 C 24.681 0.007 1 372 39 41 LEU CD2 C 27.787 0.008 1 373 39 41 LEU N N 120.997 0.013 1 374 40 42 GLY H H 7.937 0.001 1 375 40 42 GLY HA2 H 4.306 0.013 2 376 40 42 GLY HA3 H 3.862 0.009 2 377 40 42 GLY CA C 46.783 0.048 1 378 40 42 GLY N N 107.319 0.02 1 379 41 43 GLN H H 7.805 0.002 1 380 41 43 GLN HB2 H 2.229 0.007 2 381 41 43 GLN HB3 H 2.238 0 2 382 41 43 GLN HG2 H 2.463 0.001 2 383 41 43 GLN HG3 H 2.403 0.002 2 384 41 43 GLN CG C 34.988 0.025 1 385 41 43 GLN N N 118.189 0.015 1 386 43 45 PRO HB2 H 2.113 0.011 2 387 43 45 PRO HB3 H 2.115 0.01 2 388 43 45 PRO HD2 H 3.687 0.012 2 389 43 45 PRO HD3 H 3.348 0.009 2 390 43 45 PRO CB C 32.871 0.019 1 391 43 45 PRO CD C 51.003 0.013 1 392 44 46 THR H H 8.71 0.006 1 393 44 46 THR HA H 4.457 0.004 1 394 44 46 THR HG2 H 1.355 0.005 1 395 44 46 THR CA C 61.869 0 1 396 44 46 THR CG2 C 22.949 0.014 1 397 44 46 THR N N 113.166 0.011 1 398 45 47 GLU H H 8.859 0.004 1 399 45 47 GLU HA H 4.021 0.012 1 400 45 47 GLU HB2 H 2.076 0.008 2 401 45 47 GLU HB3 H 2.076 0.008 2 402 45 47 GLU HG2 H 2.374 0.009 2 403 45 47 GLU HG3 H 2.378 0.007 2 404 45 47 GLU CA C 61.138 0.02 1 405 45 47 GLU CB C 30.172 0.022 1 406 45 47 GLU CG C 37.782 0.003 1 407 45 47 GLU N N 120.793 0.02 1 408 46 48 ALA H H 8.316 0.002 1 409 46 48 ALA HA H 4.132 0.011 1 410 46 48 ALA HB H 1.42 0.007 1 411 46 48 ALA CA C 56.064 0.037 1 412 46 48 ALA CB C 19.402 0.006 1 413 46 48 ALA N N 121.101 0.01 1 414 47 49 GLU H H 7.72 0.002 1 415 47 49 GLU HA H 4.066 0.008 1 416 47 49 GLU HB2 H 2.292 0.007 2 417 47 49 GLU HB3 H 1.931 0.012 2 418 47 49 GLU HG2 H 2.532 0.006 2 419 47 49 GLU HG3 H 2.532 0.006 2 420 47 49 GLU CA C 59.895 0.024 1 421 47 49 GLU CB C 31.204 0.046 1 422 47 49 GLU CG C 37.377 0.033 1 423 47 49 GLU N N 119.211 0.028 1 424 48 50 LEU H H 8.489 0.002 1 425 48 50 LEU HA H 4.075 0.012 1 426 48 50 LEU HB2 H 1.704 0.005 2 427 48 50 LEU HB3 H 1.67 0.003 2 428 48 50 LEU HG H 1.638 0.009 1 429 48 50 LEU HD1 H 0.865 0.003 2 430 48 50 LEU HD2 H 0.854 0.002 2 431 48 50 LEU CA C 59.039 0.025 1 432 48 50 LEU CB C 42.905 0.024 1 433 48 50 LEU CG C 28.228 0.013 1 434 48 50 LEU CD1 C 25.693 0.017 1 435 48 50 LEU CD2 C 25.668 0.012 1 436 48 50 LEU N N 120.521 0.019 1 437 49 51 GLN H H 8.085 0.001 1 438 49 51 GLN HA H 3.928 0.006 1 439 49 51 GLN HB2 H 2.187 0.003 2 440 49 51 GLN HB3 H 2.186 0.004 2 441 49 51 GLN HG2 H 2.459 0.011 2 442 49 51 GLN HG3 H 2.465 0.006 2 443 49 51 GLN HE21 H 7.464 0 2 444 49 51 GLN HE22 H 6.837 0 2 445 49 51 GLN CA C 59.801 0.038 1 446 49 51 GLN CB C 29.185 0.013 1 447 49 51 GLN CG C 35.129 0 1 448 49 51 GLN N N 117.865 0.01 1 449 49 51 GLN NE2 N 113.214 0.002 1 450 50 52 ASP H H 7.78 0.003 1 451 50 52 ASP HA H 4.465 0.003 1 452 50 52 ASP HB2 H 2.846 0.005 2 453 50 52 ASP HB3 H 2.7 0.008 2 454 50 52 ASP CA C 58.514 0.06 1 455 50 52 ASP CB C 41.551 0.021 1 456 50 52 ASP N N 119.243 0.008 1 457 51 53 MET H H 8.104 0.002 1 458 51 53 MET HA H 4.095 0.015 1 459 51 53 MET HB2 H 2.059 0.017 2 460 51 53 MET HB3 H 2.34 0.01 2 461 51 53 MET HG2 H 2.845 0.008 2 462 51 53 MET HG3 H 2.573 0.009 2 463 51 53 MET HE H 1.954 0.001 1 464 51 53 MET CA C 60.828 0 1 465 51 53 MET CB C 35.121 0.026 1 466 51 53 MET CG C 34.034 0.034 1 467 51 53 MET CE C 19.336 0.013 1 468 51 53 MET N N 119.364 0.031 1 469 52 54 ILE H H 8.552 0.002 1 470 52 54 ILE HA H 3.44 0.005 1 471 52 54 ILE HB H 1.903 0.013 1 472 52 54 ILE HG12 H 1.624 0 2 473 52 54 ILE HG13 H 1.906 0.013 2 474 52 54 ILE HG2 H 0.857 0.004 1 475 52 54 ILE HD1 H 0.808 0.014 1 476 52 54 ILE CA C 67.044 0.017 1 477 52 54 ILE CB C 39.062 0.007 1 478 52 54 ILE CG1 C 31.779 0.007 1 479 52 54 ILE CG2 C 14.871 0.038 1 480 52 54 ILE CD1 C 14.793 0.052 1 481 52 54 ILE N N 120.372 0.021 1 482 53 55 ASN H H 8.174 0.004 1 483 53 55 ASN HA H 4.386 0.005 1 484 53 55 ASN HB2 H 2.846 0.008 2 485 53 55 ASN HB3 H 2.968 0.011 2 486 53 55 ASN HD21 H 7.744 0.003 2 487 53 55 ASN HD22 H 6.887 0 2 488 53 55 ASN CA C 56.364 0.019 1 489 53 55 ASN CB C 39.131 0.036 1 490 53 55 ASN N N 117.239 0.016 1 491 53 55 ASN ND2 N 111.74 0.007 1 492 54 56 GLU H H 7.508 0.004 1 493 54 56 GLU HA H 4.225 0.006 1 494 54 56 GLU HB2 H 2.135 0.005 2 495 54 56 GLU HB3 H 2.137 0.009 2 496 54 56 GLU HG2 H 2.359 0.004 2 497 54 56 GLU HG3 H 2.359 0.004 2 498 54 56 GLU CA C 59.437 0.065 1 499 54 56 GLU CB C 31.54 0.018 1 500 54 56 GLU CG C 37.407 0 1 501 54 56 GLU N N 117.208 0.045 1 502 55 57 VAL H H 8.289 0.008 1 503 55 57 VAL HA H 4.293 0.011 1 504 55 57 VAL HB H 2.243 0.006 1 505 55 57 VAL HG1 H 1.051 0.003 2 506 55 57 VAL HG2 H 1.089 0.007 2 507 55 57 VAL CA C 64.141 0.01 1 508 55 57 VAL CB C 33.754 0.071 1 509 55 57 VAL CG1 C 22.516 0.004 1 510 55 57 VAL CG2 C 23.365 0.031 1 511 55 57 VAL N N 115.416 0.036 1 512 56 58 ASP H H 8.557 0.002 1 513 56 58 ASP HA H 5.296 0.014 1 514 56 58 ASP HB2 H 2.874 0.01 2 515 56 58 ASP HB3 H 2.042 0.008 2 516 56 58 ASP CA C 54.251 0.052 1 517 56 58 ASP CB C 42.581 0.036 1 518 56 58 ASP N N 122.959 0.022 1 519 57 59 ALA H H 7.533 0.008 1 520 57 59 ALA HA H 4.177 0.007 1 521 57 59 ALA HB H 1.528 0.002 1 522 57 59 ALA CA C 55.973 0 1 523 57 59 ALA CB C 19.518 0.048 1 524 57 59 ALA N N 124.854 0.016 1 525 58 60 ASP H H 8.335 0.003 1 526 58 60 ASP HA H 4.444 0.001 1 527 58 60 ASP HB2 H 2.819 0.002 2 528 58 60 ASP HB3 H 2.69 0.005 2 529 58 60 ASP CB C 41.203 0 1 530 58 60 ASP N N 112.874 0.032 1 531 59 61 GLY H H 7.736 0.008 1 532 59 61 GLY HA2 H 3.99 0.011 2 533 59 61 GLY HA3 H 3.888 0.006 2 534 59 61 GLY CA C 47.683 0.024 1 535 59 61 GLY N N 107.587 0.023 1 536 60 62 ASN H H 8.26 0.003 1 537 60 62 ASN HB2 H 3.309 0.009 2 538 60 62 ASN HB3 H 2.919 0 2 539 60 62 ASN CB C 39.254 0.003 1 540 60 62 ASN N N 118.224 0.019 1 541 61 63 GLY H H 9.978 0.006 1 542 61 63 GLY HA2 H 4.223 0.011 2 543 61 63 GLY HA3 H 3.823 0.009 2 544 61 63 GLY CA C 47.144 0.048 1 545 61 63 GLY N N 112.003 0.06 1 546 62 64 THR H H 7.877 0.002 1 547 62 64 THR HA H 5.25 0.021 1 548 62 64 THR HB H 4.111 0.008 1 549 62 64 THR HG2 H 1.086 0.005 1 550 62 64 THR CA C 60.791 0.045 1 551 62 64 THR CB C 73.315 0.019 1 552 62 64 THR CG2 C 22.784 0.064 1 553 62 64 THR N N 111.425 0.029 1 554 63 65 ILE H H 9.184 0.003 1 555 63 65 ILE HB H 1.874 0.008 1 556 63 65 ILE HG12 H 0.997 0.007 2 557 63 65 ILE HG13 H 1.514 0.009 2 558 63 65 ILE HG2 H 1.107 0.004 1 559 63 65 ILE HD1 H 0.872 0.013 1 560 63 65 ILE CB C 43.149 0.043 1 561 63 65 ILE CG1 C 27.835 0.03 1 562 63 65 ILE CG2 C 19.07 0.009 1 563 63 65 ILE CD1 C 16.904 0.033 1 564 63 65 ILE N N 121.129 0.038 1 565 64 66 ASP H H 8.314 0.007 1 566 64 66 ASP HA H 5.577 0.011 1 567 64 66 ASP HB2 H 3.213 0.008 2 568 64 66 ASP HB3 H 2.71 0.009 2 569 64 66 ASP CA C 53.063 0.033 1 570 64 66 ASP CB C 43.38 0.013 1 571 64 66 ASP N N 124.355 0.02 1 572 65 67 PHE H H 8.674 0.002 1 573 65 67 PHE HB2 H 2.93 0.001 2 574 65 67 PHE HB3 H 2.93 0.001 2 575 65 67 PHE CB C 37.356 0.013 1 576 65 67 PHE N N 118.208 0.013 1 577 66 68 PRO HG2 H 2.238 0.003 1 578 66 68 PRO HG3 H 1.935 0.012 1 579 66 68 PRO HD2 H 3.855 0.002 2 580 66 68 PRO HD3 H 3.855 0.002 2 581 66 68 PRO CG C 29.616 0.027 1 582 66 68 PRO CD C 50.305 0.015 1 583 67 69 GLN H H 8.206 0.008 1 584 67 69 GLN HA H 4.029 0 1 585 67 69 GLN HB2 H 2.632 0.007 2 586 67 69 GLN HB3 H 1.85 0.007 2 587 67 69 GLN HG2 H 2.967 0.008 2 588 67 69 GLN HG3 H 2.53 0.009 2 589 67 69 GLN HE21 H 6.722 0 2 590 67 69 GLN HE22 H 7.494 0 2 591 67 69 GLN CB C 29.659 0.059 1 592 67 69 GLN CG C 35.69 0.119 1 593 67 69 GLN N N 117.041 0.029 1 594 67 69 GLN NE2 N 111.11 0.004 1 595 68 70 PHE H H 8.427 0.004 1 596 68 70 PHE HA H 4.035 0.01 1 597 68 70 PHE HB2 H 3.314 0.007 2 598 68 70 PHE HB3 H 3.15 0.009 2 599 68 70 PHE HD1 H 7.05 0 1 600 68 70 PHE HD2 H 7.05 0 1 601 68 70 PHE HE1 H 7.44 0.009 1 602 68 70 PHE HE2 H 7.44 0.009 1 603 68 70 PHE CA C 62.456 0.044 1 604 68 70 PHE CB C 40.644 0.052 1 605 68 70 PHE CE1 C 129.839 0.038 1 606 68 70 PHE N N 122.337 0.036 1 607 69 71 LEU H H 8.576 0.001 1 608 69 71 LEU HA H 3.323 0.009 1 609 69 71 LEU HB2 H 1.332 0.011 2 610 69 71 LEU HB3 H 1.249 0.006 2 611 69 71 LEU HG H 1.034 0.013 1 612 69 71 LEU HD1 H 0.8 0.001 2 613 69 71 LEU HD2 H 0.753 0.01 2 614 69 71 LEU CA C 58.79 0.024 1 615 69 71 LEU CB C 42.384 0.024 1 616 69 71 LEU CG C 26.765 0.047 1 617 69 71 LEU CD1 C 25.593 0 1 618 69 71 LEU CD2 C 26.629 0.034 1 619 69 71 LEU N N 119.007 0.019 1 620 70 72 THR H H 7.757 0.002 1 621 70 72 THR HA H 3.751 0.011 1 622 70 72 THR HB H 4.284 0 1 623 70 72 THR HG2 H 1.235 0.008 1 624 70 72 THR CA C 67.8 0.068 1 625 70 72 THR CB C 69.612 0.051 1 626 70 72 THR N N 114.827 0.023 1 627 71 73 MET H H 7.6 0.002 1 628 71 73 MET HA H 4.002 0.002 1 629 71 73 MET HB2 H 2.025 0.005 2 630 71 73 MET HB3 H 2.021 0.01 2 631 71 73 MET HG2 H 2.648 0 2 632 71 73 MET HG3 H 2.586 0.001 2 633 71 73 MET CA C 59.745 0.002 1 634 71 73 MET CB C 33.774 0.011 1 635 71 73 MET CG C 33.122 0.006 1 636 71 73 MET N N 120.977 0.022 1 637 72 74 MET H H 7.991 0.002 1 638 72 74 MET HA H 4.061 0.006 1 639 72 74 MET HB2 H 1.4 0.009 2 640 72 74 MET HB3 H 1.272 0.01 2 641 72 74 MET HG2 H 2.72 0.001 2 642 72 74 MET HG3 H 2.72 0.001 2 643 72 74 MET CA C 56.904 0.06 1 644 72 74 MET CB C 31.763 0.085 1 645 72 74 MET CG C 33.575 0.039 1 646 72 74 MET N N 117.593 0.014 1 647 73 75 ALA H H 8.376 0.002 1 648 73 75 ALA HA H 4.021 0.006 1 649 73 75 ALA HB H 1.414 0.002 1 650 73 75 ALA CA C 55.947 0.023 1 651 73 75 ALA CB C 19.205 0.021 1 652 73 75 ALA N N 121.266 0.036 1 653 74 76 ARG H H 7.53 0.001 1 654 74 76 ARG HA H 4.078 0.013 1 655 74 76 ARG HB2 H 1.967 0.007 2 656 74 76 ARG HB3 H 1.949 0.015 2 657 74 76 ARG HG2 H 1.616 0.003 2 658 74 76 ARG HG3 H 1.615 0.001 2 659 74 76 ARG HD2 H 3.154 0.002 2 660 74 76 ARG HD3 H 3.154 0.002 2 661 74 76 ARG CA C 59.715 0.003 1 662 74 76 ARG CB C 31.256 0.022 1 663 74 76 ARG CG C 28.778 0.013 1 664 74 76 ARG N N 116.668 0.006 1 665 75 77 LYS H H 7.797 0.004 1 666 75 77 LYS HA H 4.251 0.006 1 667 75 77 LYS HB2 H 1.818 0.003 2 668 75 77 LYS HB3 H 1.819 0.002 2 669 75 77 LYS HG2 H 1.417 0.014 2 670 75 77 LYS HG3 H 1.417 0.014 2 671 75 77 LYS HD2 H 1.717 0.008 2 672 75 77 LYS HD3 H 1.628 0.006 2 673 75 77 LYS HE2 H 2.978 0.009 2 674 75 77 LYS HE3 H 2.886 0.009 2 675 75 77 LYS CA C 57.918 0.067 1 676 75 77 LYS CB C 32.865 0.013 1 677 75 77 LYS CG C 25.764 0.002 1 678 75 77 LYS CD C 29.21 0.052 1 679 75 77 LYS CE C 42.864 0.023 1 680 75 77 LYS N N 118.414 0.024 1 681 76 78 MET H H 8.002 0.003 1 682 76 78 MET HA H 4.338 0.008 1 683 76 78 MET HB2 H 2.124 0.015 2 684 76 78 MET HB3 H 2.124 0.015 2 685 76 78 MET HG2 H 2.587 0.012 2 686 76 78 MET HG3 H 2.587 0.012 2 687 76 78 MET HE H 2.131 0 1 688 76 78 MET CA C 57.801 0.016 1 689 76 78 MET CB C 33.977 0.029 1 690 76 78 MET CG C 32.797 0 1 691 76 78 MET N N 117.921 0.016 1 692 77 79 LYS H H 7.73 0.004 1 693 77 79 LYS HA H 4.35 0.008 1 694 77 79 LYS HB2 H 1.949 0.002 2 695 77 79 LYS HB3 H 1.894 0.009 2 696 77 79 LYS HG2 H 1.523 0.022 2 697 77 79 LYS HG3 H 1.494 0.019 2 698 77 79 LYS HD2 H 1.724 0.015 2 699 77 79 LYS HD3 H 1.677 0.005 2 700 77 79 LYS HE2 H 3.018 0.002 2 701 77 79 LYS HE3 H 3.018 0.002 2 702 77 79 LYS CA C 57.865 0.01 1 703 77 79 LYS CB C 33.898 0.025 1 704 77 79 LYS CG C 25.983 0.018 1 705 77 79 LYS CD C 30.033 0 1 706 77 79 LYS CE C 43.463 0 1 707 77 79 LYS N N 119.966 0.041 1 708 78 80 ASP H H 8.216 0.006 1 709 78 80 ASP HB2 H 2.744 0 2 710 78 80 ASP HB3 H 2.847 0 2 711 78 80 ASP CB C 42.155 0 1 712 78 80 ASP N N 121.616 0.006 1 713 79 81 THR H H 8.121 0.001 1 714 79 81 THR HA H 4.376 0.001 1 715 79 81 THR HB H 4.347 0.004 1 716 79 81 THR HG2 H 1.255 0.011 1 717 79 81 THR CA C 63.508 0.009 1 718 79 81 THR CB C 70.747 0 1 719 79 81 THR CG2 C 22.824 0.038 1 720 79 81 THR N N 114.91 0.027 1 721 80 82 ASP H H 8.424 0.002 1 722 80 82 ASP N N 123.359 0.018 1 723 82 84 GLU H H 8.322 0.007 1 724 82 84 GLU HA H 4.158 0.01 1 725 82 84 GLU HB2 H 2.16 0.005 2 726 82 84 GLU HB3 H 2.161 0.006 2 727 82 84 GLU HG2 H 2.325 0.005 2 728 82 84 GLU HG3 H 2.325 0.004 2 729 82 84 GLU CB C 30.552 0.025 1 730 82 84 GLU CG C 37.199 0.011 1 731 82 84 GLU N N 121.999 0.012 1 732 83 85 GLU H H 8.261 0 1 733 83 85 GLU HA H 4.088 0.004 1 734 83 85 GLU HB2 H 2.145 0.007 2 735 83 85 GLU HB3 H 2.145 0.007 2 736 83 85 GLU HG2 H 2.526 0.005 2 737 83 85 GLU HG3 H 2.526 0.005 2 738 83 85 GLU CA C 60.686 0 1 739 83 85 GLU CB C 30.356 0.038 1 740 83 85 GLU CG C 37.488 0.005 1 741 83 85 GLU N N 119.668 0.01 1 742 84 86 GLU H H 8.392 0.001 1 743 84 86 GLU HA H 4.174 0.007 1 744 84 86 GLU HB2 H 2.166 0.003 2 745 84 86 GLU HB3 H 2.166 0.002 2 746 84 86 GLU HG2 H 2.452 0.002 2 747 84 86 GLU HG3 H 2.452 0.002 2 748 84 86 GLU CA C 60.561 0.037 1 749 84 86 GLU CB C 30.469 0 1 750 84 86 GLU CG C 37.213 0.006 1 751 84 86 GLU N N 118.761 0.02 1 752 85 87 ILE H H 8.013 0.004 1 753 85 87 ILE HA H 3.806 0.005 1 754 85 87 ILE HB H 2.179 0.006 1 755 85 87 ILE HG12 H 2.134 0.008 2 756 85 87 ILE HG13 H 0.991 0.007 2 757 85 87 ILE HG2 H 1.13 0.006 1 758 85 87 ILE HD1 H 0.832 0.029 1 759 85 87 ILE CA C 66.724 0.05 1 760 85 87 ILE CB C 38.801 0.007 1 761 85 87 ILE CG1 C 31.499 0.009 1 762 85 87 ILE CG2 C 20.278 0.012 1 763 85 87 ILE CD1 C 14.476 0.059 1 764 85 87 ILE N N 121.068 0.008 1 765 86 88 ARG H H 8.439 0.002 1 766 86 88 ARG HA H 4.206 0.006 1 767 86 88 ARG HB2 H 2.097 0.009 2 768 86 88 ARG HB3 H 2.095 0.012 2 769 86 88 ARG HG2 H 1.883 0.016 2 770 86 88 ARG HG3 H 1.883 0.016 2 771 86 88 ARG HD2 H 3.05 0.002 2 772 86 88 ARG HD3 H 3.05 0.002 2 773 86 88 ARG CA C 61.17 0.052 1 774 86 88 ARG CB C 31.146 0.017 1 775 86 88 ARG CG C 28.702 0.008 1 776 86 88 ARG CD C 44.265 0.02 1 777 86 88 ARG N N 121.766 0.024 1 778 87 89 GLU H H 8.191 0.002 1 779 87 89 GLU HA H 4.148 0.008 1 780 87 89 GLU HB2 H 2.105 0 2 781 87 89 GLU HB3 H 2.105 0 2 782 87 89 GLU CA C 59.814 0.048 1 783 87 89 GLU CB C 30.234 0 1 784 87 89 GLU N N 118.691 0.029 1 785 88 90 ALA H H 7.842 0.004 1 786 88 90 ALA HA H 3.794 0.005 1 787 88 90 ALA HB H 1.493 0.008 1 788 88 90 ALA CA C 55.815 0.031 1 789 88 90 ALA CB C 19.265 0.015 1 790 88 90 ALA N N 121.264 0.032 1 791 89 91 PHE H H 8.28 0.002 1 792 89 91 PHE HA H 3.092 0.011 1 793 89 91 PHE HB2 H 3.229 0.01 2 794 89 91 PHE HB3 H 3.083 0.007 2 795 89 91 PHE HD1 H 7.414 0 1 796 89 91 PHE HD2 H 7.414 0 1 797 89 91 PHE HE1 H 7.494 0 1 798 89 91 PHE HE2 H 7.494 0 1 799 89 91 PHE CA C 63.633 0.042 1 800 89 91 PHE CB C 40.148 0.043 1 801 89 91 PHE CE2 C 129.676 0.008 1 802 89 91 PHE N N 116.822 0.023 1 803 90 92 ARG H H 7.651 0.003 1 804 90 92 ARG HA H 3.952 0.006 1 805 90 92 ARG HB2 H 1.99 0.001 2 806 90 92 ARG HB3 H 1.99 0.001 2 807 90 92 ARG HG2 H 1.686 0.01 2 808 90 92 ARG HG3 H 1.686 0.01 2 809 90 92 ARG HD2 H 3.271 0.005 2 810 90 92 ARG HD3 H 3.212 0.028 2 811 90 92 ARG CA C 60.031 0.037 1 812 90 92 ARG CB C 31.207 0 1 813 90 92 ARG CG C 28.789 0.013 1 814 90 92 ARG CD C 44.686 0.009 1 815 90 92 ARG N N 114.764 0.035 1 816 91 93 VAL H H 7.538 0.004 1 817 91 93 VAL HA H 3.625 0.007 1 818 91 93 VAL HB H 2.045 0.009 1 819 91 93 VAL HG1 H 1.033 0.005 2 820 91 93 VAL HG2 H 0.955 0.005 2 821 91 93 VAL CA C 66.291 0.012 1 822 91 93 VAL CB C 32.633 0.056 1 823 91 93 VAL CG1 C 23.681 0.038 1 824 91 93 VAL CG2 C 22.448 0.031 1 825 91 93 VAL N N 117.861 0.031 1 826 92 94 PHE H H 7.997 0.003 1 827 92 94 PHE HA H 4.45 0.001 1 828 92 94 PHE HB2 H 2.798 0.016 2 829 92 94 PHE HB3 H 2.801 0.016 2 830 92 94 PHE HD1 H 7.062 0.003 1 831 92 94 PHE HD2 H 7.062 0.003 1 832 92 94 PHE HE1 H 7.458 0.007 1 833 92 94 PHE HE2 H 7.458 0.007 1 834 92 94 PHE CA C 57.836 0.035 1 835 92 94 PHE CB C 39.147 0.007 1 836 92 94 PHE CD2 C 130.338 0.055 1 837 92 94 PHE CE2 C 131.234 0.132 1 838 92 94 PHE N N 119.21 0.019 1 839 93 95 ASP H H 7.942 0.002 1 840 93 95 ASP HA H 4.52 0.003 1 841 93 95 ASP HB2 H 2.47 0.008 2 842 93 95 ASP HB3 H 1.956 0.504 2 843 93 95 ASP CA C 53.35 0.029 1 844 93 95 ASP CB C 39.245 0.021 1 845 93 95 ASP N N 117.933 0.022 1 846 94 96 LYS H H 7.428 0.004 1 847 94 96 LYS HA H 3.953 0.008 1 848 94 96 LYS HB2 H 1.893 0.008 2 849 94 96 LYS HB3 H 1.894 0.007 2 850 94 96 LYS HG2 H 1.475 0.015 2 851 94 96 LYS HG3 H 1.475 0.015 2 852 94 96 LYS HD2 H 1.696 0.006 2 853 94 96 LYS HD3 H 1.699 0.004 2 854 94 96 LYS HE2 H 2.898 0.011 2 855 94 96 LYS HE3 H 2.865 0.018 2 856 94 96 LYS CA C 60.175 0.031 1 857 94 96 LYS CB C 34.103 0.016 1 858 94 96 LYS CG C 25.644 0.048 1 859 94 96 LYS CD C 29.885 0 1 860 94 96 LYS CE C 43.3 0 1 861 94 96 LYS N N 126.15 0.039 1 862 95 97 ASP H H 8.213 0.004 1 863 95 97 ASP HA H 4.601 0 1 864 95 97 ASP HB2 H 3.129 0.016 2 865 95 97 ASP HB3 H 2.892 0.224 2 866 95 97 ASP CA C 54.081 0 1 867 95 97 ASP CB C 40.724 0.046 1 868 95 97 ASP N N 114.038 0.032 1 869 96 98 GLY H H 7.873 0.002 1 870 96 98 GLY HA2 H 3.875 0.018 2 871 96 98 GLY HA3 H 3.867 0.013 2 872 96 98 GLY CA C 48.187 0.022 1 873 96 98 GLY N N 109.532 0.009 1 874 97 99 ASN H H 8.351 0.003 1 875 97 99 ASN HA H 4.686 0 1 876 97 99 ASN HB2 H 3.462 0.011 2 877 97 99 ASN HB3 H 2.715 0.008 2 878 97 99 ASN HD21 H 8.062 0.004 2 879 97 99 ASN HD22 H 7.41 0.001 2 880 97 99 ASN CA C 53.78 0 1 881 97 99 ASN CB C 39.255 0.054 1 882 97 99 ASN N N 119.619 0.039 1 883 97 99 ASN ND2 N 116.649 0.117 1 884 98 100 GLY H H 10.704 0.002 1 885 98 100 GLY HA2 H 3.897 0.299 2 886 98 100 GLY HA3 H 3.633 0.266 2 887 98 100 GLY CA C 46.034 0.037 1 888 98 100 GLY N N 113.015 0.039 1 889 99 101 TYR H H 7.63 0.004 1 890 99 101 TYR HA H 5.146 0.013 1 891 99 101 TYR HB2 H 2.539 0.01 2 892 99 101 TYR HB3 H 2.539 0.01 2 893 99 101 TYR HD1 H 6.84 0.005 1 894 99 101 TYR HD2 H 6.84 0.005 1 895 99 101 TYR HE1 H 7.025 0.002 1 896 99 101 TYR HE2 H 7.025 0.002 1 897 99 101 TYR CA C 57.053 0.109 1 898 99 101 TYR CB C 44.193 0.021 1 899 99 101 TYR CD1 C 133.544 0.054 1 900 99 101 TYR CE1 C 118.423 0.061 1 901 99 101 TYR N N 115.644 0.025 1 902 100 102 ILE H H 10.223 0.003 1 903 100 102 ILE HA H 4.877 0 1 904 100 102 ILE HB H 1.948 0.009 1 905 100 102 ILE HG12 H 1.309 0.005 1 906 100 102 ILE HG13 H 1.55 0.092 1 907 100 102 ILE HG2 H 0.978 0.008 1 908 100 102 ILE HD1 H 0.526 0.008 1 909 100 102 ILE CA C 61.872 0 1 910 100 102 ILE CB C 39.855 0.027 1 911 100 102 ILE CG1 C 28.424 0.089 1 912 100 102 ILE CG2 C 18.993 0.022 1 913 100 102 ILE CD1 C 16.445 0.059 1 914 100 102 ILE N N 127.152 0.025 1 915 101 103 SER H H 8.993 0.004 1 916 101 103 SER HA H 4.502 0 1 917 101 103 SER HB2 H 4.058 0.006 2 918 101 103 SER HB3 H 4.058 0.006 2 919 101 103 SER CB C 67.844 0.073 1 920 101 103 SER N N 124.178 0.023 1 921 102 104 ALA H H 9.279 0.007 1 922 102 104 ALA HA H 3.929 0.007 1 923 102 104 ALA HB H 1.502 0.009 1 924 102 104 ALA CA C 57.09 0.064 1 925 102 104 ALA CB C 19.01 0.011 1 926 102 104 ALA N N 122.908 0.018 1 927 103 105 ALA H H 8.295 0.002 1 928 103 105 ALA HA H 4.03 0.009 1 929 103 105 ALA HB H 1.445 0.009 1 930 103 105 ALA CA C 56.484 0 1 931 103 105 ALA CB C 19.447 0.03 1 932 103 105 ALA N N 118.708 0.046 1 933 104 106 GLU H H 7.827 0.003 1 934 104 106 GLU HA H 4.068 0.009 1 935 104 106 GLU HB2 H 2.361 0.011 2 936 104 106 GLU HB3 H 2.36 0.012 2 937 104 106 GLU HG2 H 2.552 0.004 2 938 104 106 GLU HG3 H 2.551 0.005 2 939 104 106 GLU CA C 60.186 0.052 1 940 104 106 GLU CB C 30.258 0.049 1 941 104 106 GLU CG C 37.586 0 1 942 104 106 GLU N N 119.312 0.026 1 943 105 107 LEU H H 8.701 0.009 1 944 105 107 LEU HA H 3.926 0.008 1 945 105 107 LEU HB2 H 1.691 0.007 1 946 105 107 LEU HB3 H 1.493 0.006 1 947 105 107 LEU HG H 1.425 0.021 1 948 105 107 LEU HD1 H 0.576 0.007 2 949 105 107 LEU HD2 H 0.662 0.008 2 950 105 107 LEU CA C 58.52 0.015 1 951 105 107 LEU CB C 42.94 0.022 1 952 105 107 LEU CG C 27.428 0.006 1 953 105 107 LEU CD1 C 24.177 0.027 1 954 105 107 LEU CD2 C 26.574 0.024 1 955 105 107 LEU N N 122.046 0.029 1 956 106 108 ARG H H 8.739 0.011 1 957 106 108 ARG HA H 3.756 0.011 1 958 106 108 ARG HB2 H 1.97 0.004 2 959 106 108 ARG HB3 H 1.963 0.005 2 960 106 108 ARG HG2 H 1.687 0.002 2 961 106 108 ARG HG3 H 1.679 0.015 2 962 106 108 ARG HD2 H 3.265 0.003 2 963 106 108 ARG HD3 H 3.167 0.002 2 964 106 108 ARG CA C 61.184 0.057 1 965 106 108 ARG CB C 31.315 0.026 1 966 106 108 ARG CG C 28.684 0.036 1 967 106 108 ARG CD C 44.989 0 1 968 106 108 ARG N N 119.192 0.018 1 969 107 109 HIS H H 7.677 0.007 1 970 107 109 HIS HA H 4.295 0.014 1 971 107 109 HIS HB2 H 3.232 0.008 2 972 107 109 HIS HB3 H 3.341 0.007 2 973 107 109 HIS HD2 H 7.007 0.003 1 974 107 109 HIS HE1 H 7.837 0.001 1 975 107 109 HIS CA C 60.913 0.04 1 976 107 109 HIS CB C 31.656 0.077 1 977 107 109 HIS CD2 C 120.438 0.007 1 978 107 109 HIS CE1 C 139.361 0.03 1 979 107 109 HIS N N 119.368 0.011 1 980 108 110 VAL H H 7.792 0.001 1 981 108 110 VAL HA H 3.464 0.009 1 982 108 110 VAL HB H 1.938 0.015 1 983 108 110 VAL HG1 H 0.283 0.01 1 984 108 110 VAL HG2 H 0.814 0.013 1 985 108 110 VAL CA C 67.247 0.045 1 986 108 110 VAL CB C 32.824 0.042 1 987 108 110 VAL CG1 C 21.826 0.021 1 988 108 110 VAL CG2 C 24.114 0.069 1 989 108 110 VAL N N 119.33 0.023 1 990 109 111 MET H H 8.08 0.003 1 991 109 111 MET HA H 4.253 0.009 1 992 109 111 MET HB2 H 2.022 0 2 993 109 111 MET HB3 H 2.022 0 2 994 109 111 MET HG2 H 2.581 0.002 2 995 109 111 MET HG3 H 2.581 0.002 2 996 109 111 MET CA C 57.837 0.025 1 997 109 111 MET CG C 32.948 0 1 998 109 111 MET N N 115.469 0.03 1 999 110 112 THR H H 8.237 0.003 1 1000 110 112 THR HA H 4.055 0.008 1 1001 110 112 THR HB H 4.265 0.005 1 1002 110 112 THR HG2 H 1.249 0.007 1 1003 110 112 THR CA C 67.529 0.072 1 1004 110 112 THR CG2 C 22.689 0.01 1 1005 110 112 THR N N 116.515 0.049 1 1006 111 113 ASN H H 7.945 0.007 1 1007 111 113 ASN HA H 4.492 0 1 1008 111 113 ASN HB2 H 2.814 0.006 2 1009 111 113 ASN HB3 H 2.814 0.005 2 1010 111 113 ASN HD21 H 7.933 0.003 2 1011 111 113 ASN HD22 H 6.907 0.003 2 1012 111 113 ASN CA C 56.781 0.026 1 1013 111 113 ASN CB C 39.208 0.02 1 1014 111 113 ASN N N 122.526 0.021 1 1015 111 113 ASN ND2 N 115.188 0.017 1 1016 112 114 LEU H H 7.601 0.003 1 1017 112 114 LEU HA H 4.387 0.001 1 1018 112 114 LEU HB2 H 1.734 0.004 2 1019 112 114 LEU HB3 H 1.685 0.018 2 1020 112 114 LEU HG H 1.379 0.005 1 1021 112 114 LEU HD1 H 0.84 0.004 2 1022 112 114 LEU HD2 H 0.754 0.007 2 1023 112 114 LEU CA C 56.198 0 1 1024 112 114 LEU CB C 43.186 0.034 1 1025 112 114 LEU CG C 27.499 0.007 1 1026 112 114 LEU CD1 C 25.187 0 1 1027 112 114 LEU CD2 C 25.018 0.014 1 1028 112 114 LEU N N 118.418 0.023 1 1029 113 115 GLY H H 7.864 0.003 1 1030 113 115 GLY HA2 H 4.264 0.012 2 1031 113 115 GLY HA3 H 3.753 0.009 2 1032 113 115 GLY CA C 46.413 0.054 1 1033 113 115 GLY N N 107.02 0.012 1 1034 114 116 GLU H H 7.735 0.002 1 1035 114 116 GLU HA H 4.447 0 1 1036 114 116 GLU HB2 H 1.92 0.01 2 1037 114 116 GLU HB3 H 1.621 0.008 2 1038 114 116 GLU CA C 55.628 0 1 1039 114 116 GLU CB C 31.681 0.067 1 1040 114 116 GLU N N 119.934 0.033 1 1041 115 117 LYS H H 8.605 0.002 1 1042 115 117 LYS HA H 4.373 0.01 1 1043 115 117 LYS HB2 H 1.675 0.011 2 1044 115 117 LYS HB3 H 1.777 0.006 2 1045 115 117 LYS HG2 H 1.318 0.013 2 1046 115 117 LYS HG3 H 1.389 0.003 2 1047 115 117 LYS HD2 H 1.666 0.005 2 1048 115 117 LYS HD3 H 1.726 0 2 1049 115 117 LYS HE2 H 2.988 0.009 2 1050 115 117 LYS HE3 H 3.04 0.001 2 1051 115 117 LYS CA C 56.471 0 1 1052 115 117 LYS CB C 32.878 0.026 1 1053 115 117 LYS CG C 25.587 0.016 1 1054 115 117 LYS CD C 30.491 0 1 1055 115 117 LYS CE C 43.21 0.058 1 1056 115 117 LYS N N 124.392 0.028 1 1057 116 118 LEU H H 8.091 0.002 1 1058 116 118 LEU HA H 4.749 0 1 1059 116 118 LEU HB2 H 1.664 0.011 2 1060 116 118 LEU HB3 H 1.367 0.008 2 1061 116 118 LEU HG H 1.666 0 1 1062 116 118 LEU HD1 H 0.731 0.009 2 1063 116 118 LEU HD2 H 0.723 0.002 2 1064 116 118 LEU CB C 45.207 0.034 1 1065 116 118 LEU CG C 29.658 0 1 1066 116 118 LEU CD1 C 25.936 0.046 1 1067 116 118 LEU CD2 C 27.752 0.032 1 1068 116 118 LEU N N 125.825 0.027 1 1069 117 119 THR H H 9.241 0.003 1 1070 117 119 THR HA H 4.445 0.004 1 1071 117 119 THR HB H 4.771 0 1 1072 117 119 THR HG2 H 1.363 0.007 1 1073 117 119 THR CA C 61.79 0.019 1 1074 117 119 THR CB C 72.165 0 1 1075 117 119 THR CG2 C 22.934 0.015 1 1076 117 119 THR N N 114.373 0.027 1 1077 118 120 ASP H H 8.887 0.002 1 1078 118 120 ASP HA H 4.224 0.002 1 1079 118 120 ASP HB2 H 2.694 0.004 2 1080 118 120 ASP HB3 H 2.698 0 2 1081 118 120 ASP CA C 59.027 0.029 1 1082 118 120 ASP CB C 40.468 0 1 1083 118 120 ASP N N 121.057 0.015 1 1084 119 121 GLU H H 8.668 0.004 1 1085 119 121 GLU HA H 4.145 0.005 1 1086 119 121 GLU HB2 H 2.046 0.003 2 1087 119 121 GLU HB3 H 2.046 0.003 2 1088 119 121 GLU HG2 H 2.366 0.002 2 1089 119 121 GLU HG3 H 2.366 0.002 2 1090 119 121 GLU CA C 61.078 0.02 1 1091 119 121 GLU CG C 37.608 0 1 1092 119 121 GLU N N 119.544 0.004 1 1093 120 122 GLU H H 7.754 0.002 1 1094 120 122 GLU HA H 4.104 0.002 1 1095 120 122 GLU HB2 H 2.453 0.012 2 1096 120 122 GLU HB3 H 1.861 0.004 2 1097 120 122 GLU HG2 H 2.303 0.009 2 1098 120 122 GLU HG3 H 2.506 0.011 2 1099 120 122 GLU CA C 60.356 0 1 1100 120 122 GLU CB C 31.854 0.074 1 1101 120 122 GLU CG C 39.326 0.023 1 1102 120 122 GLU N N 120.532 0.015 1 1103 121 123 VAL H H 8.052 0.011 1 1104 121 123 VAL HA H 3.459 0.009 1 1105 121 123 VAL HB H 2.185 0.01 1 1106 121 123 VAL HG1 H 0.884 0.006 2 1107 121 123 VAL HG2 H 0.98 0.007 2 1108 121 123 VAL CA C 67.849 0.046 1 1109 121 123 VAL CB C 32.17 0.068 1 1110 121 123 VAL CG1 C 24.641 0.04 1 1111 121 123 VAL CG2 C 23.4 0.012 1 1112 121 123 VAL N N 120.998 0.019 1 1113 122 124 ASP H H 7.985 0.004 1 1114 122 124 ASP HA H 4.405 0.005 1 1115 122 124 ASP HB2 H 2.726 0.047 2 1116 122 124 ASP HB3 H 2.827 0.009 2 1117 122 124 ASP CA C 58.874 0.048 1 1118 122 124 ASP CB C 41.508 0.024 1 1119 122 124 ASP N N 120.423 0.01 1 1120 123 125 GLU H H 8.096 0.004 1 1121 123 125 GLU HA H 4.065 0.005 1 1122 123 125 GLU HB2 H 2.192 0.008 2 1123 123 125 GLU HB3 H 2.192 0.008 2 1124 123 125 GLU HG2 H 2.389 0.009 2 1125 123 125 GLU HG3 H 2.389 0.009 2 1126 123 125 GLU CA C 60.471 0.062 1 1127 123 125 GLU CB C 30.648 0 1 1128 123 125 GLU CG C 37.288 0.009 1 1129 123 125 GLU N N 120.036 0.021 1 1130 124 126 MET H H 7.872 0.002 1 1131 124 126 MET HA H 4.048 0.01 1 1132 124 126 MET HB2 H 2.245 0.003 2 1133 124 126 MET HB3 H 1.909 0.003 2 1134 124 126 MET HG2 H 2.217 0 2 1135 124 126 MET HG3 H 1.884 0 2 1136 124 126 MET CA C 61.546 0.026 1 1137 124 126 MET CB C 33.91 0.054 1 1138 124 126 MET N N 119.542 0.029 1 1139 125 127 ILE H H 8.104 0.002 1 1140 125 127 ILE HA H 3.686 0.011 1 1141 125 127 ILE HB H 2.269 0.023 1 1142 125 127 ILE HG12 H 1.298 0.007 1 1143 125 127 ILE HG13 H 1.686 0.008 1 1144 125 127 ILE HG2 H 0.781 0.006 1 1145 125 127 ILE HD1 H 0.824 0.007 1 1146 125 127 ILE CA C 65.733 0.041 1 1147 125 127 ILE CB C 37.297 0.072 1 1148 125 127 ILE CG1 C 29.563 0.023 1 1149 125 127 ILE CG2 C 17.313 0.016 1 1150 125 127 ILE CD1 C 12.242 0.055 1 1151 125 127 ILE N N 120.197 0.033 1 1152 126 128 ARG H H 8.417 0.002 1 1153 126 128 ARG HA H 4.121 0 1 1154 126 128 ARG HB2 H 1.968 0.011 2 1155 126 128 ARG HB3 H 1.968 0.011 2 1156 126 128 ARG HG2 H 1.679 0.006 2 1157 126 128 ARG HG3 H 1.679 0.006 2 1158 126 128 ARG HD2 H 3.262 0.006 2 1159 126 128 ARG HD3 H 3.197 0.001 2 1160 126 128 ARG CA C 60.914 0 1 1161 126 128 ARG CB C 31.292 0.002 1 1162 126 128 ARG CG C 28.498 0.014 1 1163 126 128 ARG CD C 44.609 0.034 1 1164 126 128 ARG N N 118.704 0.024 1 1165 127 129 GLU H H 7.962 0.005 1 1166 127 129 GLU HA H 4.041 0.007 1 1167 127 129 GLU HB2 H 2.324 0.017 2 1168 127 129 GLU HB3 H 2.134 0.004 2 1169 127 129 GLU HG2 H 2.331 0.005 2 1170 127 129 GLU HG3 H 2.331 0.005 2 1171 127 129 GLU CA C 59.986 0.005 1 1172 127 129 GLU CB C 31.407 0.04 1 1173 127 129 GLU CG C 37.641 0 1 1174 127 129 GLU N N 116.601 0.022 1 1175 128 130 ALA H H 7.222 0.004 1 1176 128 130 ALA HA H 4.479 0.033 1 1177 128 130 ALA HB H 1.327 0.003 1 1178 128 130 ALA CA C 53.099 0.044 1 1179 128 130 ALA CB C 23.942 0.03 1 1180 128 130 ALA N N 117.502 0.019 1 1181 129 131 ASP H H 7.931 0.002 1 1182 129 131 ASP HA H 4.571 0 1 1183 129 131 ASP HB2 H 2.899 0.005 2 1184 129 131 ASP HB3 H 2.668 0.009 2 1185 129 131 ASP CA C 55.562 0 1 1186 129 131 ASP CB C 41.682 0.017 1 1187 129 131 ASP N N 117.503 0.048 1 1188 130 132 ILE H H 8.578 0.004 1 1189 130 132 ILE HA H 3.966 0.01 1 1190 130 132 ILE HB H 2.018 0.009 1 1191 130 132 ILE HG12 H 1.309 0.008 2 1192 130 132 ILE HG13 H 1.691 0.009 2 1193 130 132 ILE HG2 H 0.968 0.002 1 1194 130 132 ILE HD1 H 0.903 0.006 1 1195 130 132 ILE CA C 64.374 0.035 1 1196 130 132 ILE CB C 39.831 0.023 1 1197 130 132 ILE CG1 C 28.901 0.059 1 1198 130 132 ILE CG2 C 18.459 0.006 1 1199 130 132 ILE CD1 C 13.659 0.034 1 1200 130 132 ILE N N 128.277 0.021 1 1201 131 133 ASP H H 8.224 0 1 1202 131 133 ASP HA H 4.598 0 1 1203 131 133 ASP HB2 H 2.676 0.009 2 1204 131 133 ASP HB3 H 3.123 0.01 2 1205 131 133 ASP CA C 54.86 0 1 1206 131 133 ASP CB C 40.875 0.002 1 1207 131 133 ASP N N 116.61 0 1 1208 132 134 GLY H H 7.542 0 1 1209 132 134 GLY HA2 H 3.861 0.008 2 1210 132 134 GLY HA3 H 4.011 0.007 2 1211 132 134 GLY CA C 48.515 0.072 1 1212 132 134 GLY N N 108.394 0 1 1213 133 135 ASP H H 8.358 0.004 1 1214 133 135 ASP HA H 4.533 0 1 1215 133 135 ASP HB2 H 2.981 0.012 2 1216 133 135 ASP HB3 H 2.514 0.007 2 1217 133 135 ASP CA C 54.639 0 1 1218 133 135 ASP CB C 41.373 0.074 1 1219 133 135 ASP N N 120.787 0.04 1 1220 134 136 GLY H H 10.433 0.005 1 1221 134 136 GLY HA2 H 4.062 0.01 2 1222 134 136 GLY HA3 H 3.469 0.008 2 1223 134 136 GLY CA C 47.01 0.019 1 1224 134 136 GLY N N 112.887 0.005 1 1225 135 137 GLN H H 8.037 0.003 1 1226 135 137 GLN HA H 4.902 0.014 1 1227 135 137 GLN HB2 H 2.099 0.003 2 1228 135 137 GLN HB3 H 1.762 0.008 2 1229 135 137 GLN HG2 H 2.716 0.005 2 1230 135 137 GLN HG3 H 2.558 0.016 2 1231 135 137 GLN CA C 54.314 0.085 1 1232 135 137 GLN CB C 33.137 0.028 1 1233 135 137 GLN CG C 34.14 0.046 1 1234 135 137 GLN N N 115.117 0.033 1 1235 136 138 VAL H H 9.185 0.002 1 1236 136 138 VAL HA H 5.258 0.011 1 1237 136 138 VAL HB H 2.539 0.006 1 1238 136 138 VAL HG1 H 1.454 0.008 2 1239 136 138 VAL HG2 H 1.172 0.007 2 1240 136 138 VAL CA C 62.849 0.049 1 1241 136 138 VAL CB C 34.714 0.036 1 1242 136 138 VAL CG1 C 23.228 0.028 1 1243 136 138 VAL CG2 C 23.775 0.021 1 1244 136 138 VAL N N 125.385 0.03 1 1245 137 139 ASN H H 9.687 0.005 1 1246 137 139 ASN HA H 5.322 0.009 1 1247 137 139 ASN HB2 H 3.37 0.015 2 1248 137 139 ASN HB3 H 3.392 0.027 2 1249 137 139 ASN HD21 H 7.197 0.008 1 1250 137 139 ASN HD22 H 6.781 0.021 1 1251 137 139 ASN CA C 52.234 0.043 1 1252 137 139 ASN CB C 39.348 0.011 1 1253 137 139 ASN N N 129.324 0.019 1 1254 137 139 ASN ND2 N 108.131 0.002 1 1255 138 140 TYR H H 8.483 0.004 1 1256 138 140 TYR HA H 3.363 0.011 1 1257 138 140 TYR HB2 H 2.409 0.012 2 1258 138 140 TYR HB3 H 2.128 0.092 2 1259 138 140 TYR HD1 H 6.41 0.035 1 1260 138 140 TYR HD2 H 6.41 0.035 1 1261 138 140 TYR HE1 H 6.625 0.014 1 1262 138 140 TYR HE2 H 6.625 0.014 1 1263 138 140 TYR CA C 63.588 0.037 1 1264 138 140 TYR CB C 38.756 0.041 1 1265 138 140 TYR CD1 C 132.554 0.035 1 1266 138 140 TYR CE1 C 118.058 0.027 1 1267 138 140 TYR N N 118.686 0.01 1 1268 139 141 GLU H H 8.116 0.004 1 1269 139 141 GLU HA H 3.645 0.006 1 1270 139 141 GLU HB2 H 2.088 0.009 2 1271 139 141 GLU HB3 H 2.091 0.009 2 1272 139 141 GLU HG2 H 2.313 0.004 2 1273 139 141 GLU HG3 H 2.375 0.005 2 1274 139 141 GLU CA C 61.321 0.041 1 1275 139 141 GLU CB C 30.007 0.028 1 1276 139 141 GLU CG C 38.18 0.026 1 1277 139 141 GLU N N 118.698 0.027 1 1278 140 142 GLU H H 8.789 0.003 1 1279 140 142 GLU HA H 3.989 0.006 1 1280 140 142 GLU HB2 H 2.6 0.009 2 1281 140 142 GLU HB3 H 2.145 0.007 2 1282 140 142 GLU HG2 H 2.313 0.005 2 1283 140 142 GLU HG3 H 2.313 0.005 2 1284 140 142 GLU CA C 59.558 0.025 1 1285 140 142 GLU CB C 30.911 0.068 1 1286 140 142 GLU CG C 37.467 0.013 1 1287 140 142 GLU N N 119.799 0.037 1 1288 141 143 PHE H H 8.656 0.008 1 1289 141 143 PHE HA H 3.881 0.006 1 1290 141 143 PHE HB2 H 3.333 0.008 2 1291 141 143 PHE HB3 H 3.476 0.015 2 1292 141 143 PHE HD1 H 7.31 0.014 1 1293 141 143 PHE HD2 H 7.31 0.014 1 1294 141 143 PHE HE1 H 6.659 0.011 1 1295 141 143 PHE HE2 H 6.659 0.011 1 1296 141 143 PHE HZ H 7.294 0.005 1 1297 141 143 PHE CA C 62.951 0.072 1 1298 141 143 PHE CB C 41.2 0.04 1 1299 141 143 PHE CD2 C 129.668 0.037 1 1300 141 143 PHE CE2 C 131.952 0.091 1 1301 141 143 PHE CZ C 132.012 0.038 1 1302 141 143 PHE N N 122.639 0.054 1 1303 142 144 VAL H H 8.854 0.007 1 1304 142 144 VAL HA H 3.074 0.008 1 1305 142 144 VAL HB H 1.809 0.012 1 1306 142 144 VAL HG1 H 0.714 0.09 2 1307 142 144 VAL HG2 H 0.489 0.007 2 1308 142 144 VAL CA C 68.183 0.032 1 1309 142 144 VAL CB C 32.499 0.06 1 1310 142 144 VAL CG1 C 22.478 0.032 1 1311 142 144 VAL CG2 C 24.261 0.024 1 1312 142 144 VAL N N 119.897 0.112 1 1313 143 145 GLN H H 7.548 0.002 1 1314 143 145 GLN HA H 3.83 0.006 1 1315 143 145 GLN HB2 H 2.047 0.006 2 1316 143 145 GLN HB3 H 2.047 0.006 2 1317 143 145 GLN HG2 H 2.389 0.01 2 1318 143 145 GLN HG3 H 2.389 0.01 2 1319 143 145 GLN CA C 59.874 0.041 1 1320 143 145 GLN CB C 29.012 0.013 1 1321 143 145 GLN CG C 35.212 0 1 1322 143 145 GLN N N 118.252 0.029 1 1323 144 146 MET H H 7.111 0.004 1 1324 144 146 MET HA H 4.218 0.013 1 1325 144 146 MET HB2 H 0.974 0.006 2 1326 144 146 MET HB3 H 1.387 0.01 2 1327 144 146 MET HG2 H 2.401 0.003 2 1328 144 146 MET HG3 H 2.401 0.003 2 1329 144 146 MET HE H 1.904 0.004 1 1330 144 146 MET CA C 56.573 0.065 1 1331 144 146 MET CB C 32.785 0.048 1 1332 144 146 MET CG C 34.711 0.061 1 1333 144 146 MET CE C 18.379 0.029 1 1334 144 146 MET N N 114.924 0.042 1 1335 145 147 MET H H 7.904 0.004 1 1336 145 147 MET HA H 4.392 0.002 1 1337 145 147 MET HB2 H 1.775 0.009 1 1338 145 147 MET HB3 H 1.743 0.031 1 1339 145 147 MET HG2 H 2.3 0.001 2 1340 145 147 MET HG3 H 2.3 0.001 2 1341 145 147 MET HE H 2.016 0.005 1 1342 145 147 MET CA C 56.53 0.001 1 1343 145 147 MET CB C 34.186 0.082 1 1344 145 147 MET CG C 33.166 0.049 1 1345 145 147 MET CE C 18.433 0.037 1 1346 145 147 MET N N 116.508 0.041 1 1347 146 148 THR H H 7.495 0.009 1 1348 146 148 THR HA H 4.038 0.001 1 1349 146 148 THR HB H 4.295 0 1 1350 146 148 THR HG2 H 1.11 0.015 1 1351 146 148 THR CA C 62.616 0 1 1352 146 148 THR CB C 71.175 0 1 1353 146 148 THR CG2 C 22.491 0.02 1 1354 146 148 THR N N 108.366 0.011 1 1355 147 149 ALA H H 7.421 0.007 1 1356 147 149 ALA HA H 4.274 0.011 1 1357 147 149 ALA HB H 1.398 0.008 1 1358 147 149 ALA CA C 53.914 0.006 1 1359 147 149 ALA CB C 20.179 0.005 1 1360 147 149 ALA N N 126.572 0.009 1 1361 148 150 LYS H H 7.798 0.001 1 1362 148 150 LYS HA H 4.181 0.007 1 1363 148 150 LYS HB2 H 1.834 0.008 2 1364 148 150 LYS HB3 H 1.692 0.002 2 1365 148 150 LYS HG2 H 1.405 0.003 2 1366 148 150 LYS HG3 H 1.405 0.004 2 1367 148 150 LYS HD2 H 1.68 0.007 2 1368 148 150 LYS HD3 H 1.678 0.006 2 1369 148 150 LYS HE2 H 3 0.006 2 1370 148 150 LYS HE3 H 2.996 0.004 2 1371 148 150 LYS CA C 58.372 0.028 1 1372 148 150 LYS CB C 34.986 0.032 1 1373 148 150 LYS CG C 25.916 0 1 1374 148 150 LYS CD C 30.116 0.01 1 1375 148 150 LYS CE C 43.489 0 1 1376 148 150 LYS N N 125.338 0.025 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 654 2 ALA H H 8.23 0 1 2 654 2 ALA HA H 4.369 0 1 3 654 2 ALA HB H 1.424 0.001 1 4 654 2 ALA CB C 19.26 0 1 5 654 2 ALA N N 124.741 0 1 6 657 5 GLU HB2 H 2.102 0.004 2 7 657 5 GLU HB3 H 1.95 0.003 2 8 657 5 GLU CB C 30.188 0 1 9 658 6 ASP HA H 4.621 0 1 10 658 6 ASP HB2 H 2.713 0 2 11 658 6 ASP HB3 H 2.713 0 2 12 658 6 ASP CB C 41.326 0 1 13 659 7 ASP H H 8.249 0 1 14 659 7 ASP HA H 4.614 0 1 15 659 7 ASP CA C 54.411 0.011 1 16 659 7 ASP CB C 41.184 0 1 17 659 7 ASP N N 120.834 0 1 18 660 8 GLN H H 8.224 0 1 19 660 8 GLN CB C 29.642 0 1 20 660 8 GLN N N 119.857 0.021 1 21 677 25 ALA HA H 4.353 0.002 1 22 677 25 ALA HB H 1.382 0.001 1 23 677 25 ALA CA C 52.767 0.081 1 24 677 25 ALA CB C 19.212 0 1 25 680 28 SER HA H 4.444 0 1 26 680 28 SER HB2 H 3.892 0.002 2 27 680 28 SER HB3 H 3.892 0.002 2 28 680 28 SER CA C 58.366 0 1 29 680 28 SER CB C 63.826 0.022 1 30 681 29 LEU HA H 4.318 0.037 1 31 681 29 LEU HB2 H 1.646 0.002 2 32 681 29 LEU HB3 H 1.646 0.002 2 33 681 29 LEU CA C 55.401 0.167 1 34 681 29 LEU CB C 42.454 0.029 1 35 682 30 ALA H H 8.107 0.002 1 36 682 30 ALA HA H 4.346 0 1 37 682 30 ALA HB H 1.358 0 1 38 682 30 ALA CA C 52.113 0.014 1 39 682 30 ALA CB C 19.198 0.015 1 40 682 30 ALA N N 124.518 0.044 1 41 683 31 LEU H H 8.069 0.002 1 42 683 31 LEU N N 122.725 0.015 1 43 700 48 GLY H H 10.014 0.032 1 44 700 48 GLY HA2 H 3.579 0.004 1 45 700 48 GLY HA3 H 4.173 0.007 1 46 700 48 GLY CA C 47.203 0.035 1 47 701 49 TRP H H 8.045 0.005 1 48 701 49 TRP HA H 4.402 0.003 1 49 701 49 TRP HB2 H 3.261 0.01 2 50 701 49 TRP HB3 H 3.267 0.008 2 51 701 49 TRP HD1 H 7.512 0.007 1 52 701 49 TRP HE1 H 10.686 0.004 1 53 701 49 TRP HE3 H 7.419 0.003 1 54 701 49 TRP HZ2 H 7.075 0.006 1 55 701 49 TRP HH2 H 7.007 0.007 1 56 701 49 TRP CA C 60.563 0.033 1 57 701 49 TRP CB C 29.141 0 1 58 701 49 TRP N N 120.238 0.02 1 59 701 49 TRP NE1 N 129.412 0.014 1 60 702 50 GLU H H 7.916 0.004 1 61 702 50 GLU HA H 4.185 0.004 1 62 702 50 GLU HB2 H 2.211 0.002 2 63 702 50 GLU HB3 H 2.208 0.004 2 64 702 50 GLU HG2 H 2.23 0.008 2 65 702 50 GLU HG3 H 2.23 0.007 2 66 702 50 GLU CA C 59.591 0.029 1 67 702 50 GLU CB C 29.274 0.029 1 68 702 50 GLU CG C 36.263 0 1 69 702 50 GLU N N 120.488 0.014 1 70 703 51 ILE H H 8.063 0.003 1 71 703 51 ILE HA H 3.756 0.007 1 72 703 51 ILE HB H 1.907 0.004 1 73 703 51 ILE HG12 H 1.135 0.004 2 74 703 51 ILE HG13 H 1.66 0.005 2 75 703 51 ILE HG2 H 0.829 0.004 1 76 703 51 ILE CA C 64.67 0.022 1 77 703 51 ILE CB C 38.059 0.018 1 78 703 51 ILE CG1 C 28.883 0.02 1 79 703 51 ILE CG2 C 17.443 0.02 1 80 703 51 ILE N N 119.978 0.013 1 81 704 52 LEU H H 7.899 0.006 1 82 704 52 LEU HA H 4.074 0.008 1 83 704 52 LEU HB2 H 1.683 0.009 1 84 704 52 LEU HB3 H 1.848 0.006 1 85 704 52 LEU HG H 1.656 0.011 1 86 704 52 LEU HD1 H 0.756 0.007 1 87 704 52 LEU HD2 H 0.604 0.007 1 88 704 52 LEU CA C 58.442 0.02 1 89 704 52 LEU CB C 41.98 0.098 1 90 704 52 LEU CG C 27.012 0.038 1 91 704 52 LEU CD1 C 24.541 0.028 1 92 704 52 LEU CD2 C 25.486 0.04 1 93 704 52 LEU N N 120.709 0.02 1 94 705 53 ARG H H 8.891 0.005 1 95 705 53 ARG HA H 4.059 0.006 1 96 705 53 ARG HB2 H 2.056 0.002 2 97 705 53 ARG HB3 H 2.054 0.004 2 98 705 53 ARG HG2 H 1.902 0.011 2 99 705 53 ARG HG3 H 1.805 0.027 2 100 705 53 ARG HD2 H 3.205 0.004 2 101 705 53 ARG HD3 H 3.21 0 2 102 705 53 ARG CA C 60.903 0.022 1 103 705 53 ARG CB C 31.086 0.012 1 104 705 53 ARG CG C 30.85 0.037 1 105 705 53 ARG N N 122.348 0.007 1 106 706 54 GLN H H 8.402 0.006 1 107 706 54 GLN HA H 4.073 0.007 1 108 706 54 GLN HB2 H 2.172 0.006 1 109 706 54 GLN HB3 H 2.219 0.006 1 110 706 54 GLN HG2 H 2.563 0.011 2 111 706 54 GLN HG3 H 2.493 0.003 2 112 706 54 GLN HE21 H 7.575 0.004 2 113 706 54 GLN HE22 H 6.811 0.008 2 114 706 54 GLN CA C 58.586 0.058 1 115 706 54 GLN CB C 28.4 0.013 1 116 706 54 GLN CG C 33.932 0.018 1 117 706 54 GLN N N 117.815 0.017 1 118 706 54 GLN NE2 N 112.738 0.021 1 119 707 55 ASN H H 7.934 0.008 1 120 707 55 ASN HA H 4.657 0.017 1 121 707 55 ASN HB2 H 2.79 0.004 1 122 707 55 ASN HB3 H 2.82 0.011 1 123 707 55 ASN HD21 H 7.689 0.003 1 124 707 55 ASN HD22 H 7.371 0.005 1 125 707 55 ASN CA C 55.879 0 1 126 707 55 ASN CB C 40.904 0.026 1 127 707 55 ASN N N 115.22 0.008 1 128 707 55 ASN ND2 N 114.457 0.013 1 129 708 56 THR H H 7.976 0.002 1 130 708 56 THR HA H 4.334 0.003 1 131 708 56 THR HB H 4.231 0.022 1 132 708 56 THR HG2 H 1.302 0.01 1 133 708 56 THR CA C 65.255 0.037 1 134 708 56 THR CB C 69.896 0.055 1 135 708 56 THR CG2 C 21.99 0.038 1 136 708 56 THR N N 113.869 0.019 1 137 709 57 LEU H H 8.182 0.007 1 138 709 57 LEU HA H 4.493 0.011 1 139 709 57 LEU HB2 H 1.79 0.003 2 140 709 57 LEU HB3 H 1.611 0.005 2 141 709 57 LEU HD1 H 0.914 0.003 2 142 709 57 LEU HD2 H 0.866 0 2 143 709 57 LEU CA C 55.174 0.026 1 144 709 57 LEU CB C 41.937 0.071 1 145 709 57 LEU N N 119.282 0.02 1 146 710 58 GLY H H 8.292 0.002 1 147 710 58 GLY CA C 46.454 0 1 148 710 58 GLY N N 109.444 0.015 1 149 711 59 HIS HA H 4.589 0 1 150 711 59 HIS HB2 H 3.161 0 2 151 711 59 HIS HB3 H 3.161 0 2 152 711 59 HIS CB C 30.259 0 1 153 711 59 HIS N N 119.87 0 1 154 712 60 LEU H H 7.899 0.004 1 155 712 60 LEU HA H 4.354 0.004 1 156 712 60 LEU HB2 H 1.609 0.002 2 157 712 60 LEU HB3 H 1.609 0.002 2 158 712 60 LEU CA C 55.138 0.014 1 159 712 60 LEU CB C 42.518 0 1 160 712 60 LEU N N 121.629 0.018 1 161 713 61 ASN H H 8.48 0.005 1 162 713 61 ASN HA H 4.622 0.001 1 163 713 61 ASN CA C 53.023 0.007 1 164 713 61 ASN N N 119.361 0.003 1 165 714 62 LEU H H 8.18 0.006 1 166 714 62 LEU HB2 H 1.671 0.002 2 167 714 62 LEU HB3 H 1.671 0.002 2 168 714 62 LEU HD1 H 0.981 0 2 169 714 62 LEU HD2 H 0.981 0 2 170 714 62 LEU CA C 55.609 0.026 1 171 714 62 LEU CB C 42.306 0.016 1 172 714 62 LEU N N 121.792 0.023 1 173 715 63 GLY H H 8.356 0.001 1 174 715 63 GLY HA2 H 3.937 0 2 175 715 63 GLY HA3 H 3.937 0 2 176 715 63 GLY CA C 45.624 0.01 1 177 715 63 GLY N N 108.349 0.011 1 178 716 64 LEU H H 7.916 0.002 1 179 716 64 LEU HB2 H 1.656 0.004 2 180 716 64 LEU HB3 H 1.558 0.008 2 181 716 64 LEU CB C 42.202 0.055 1 182 716 64 LEU N N 120.921 0.015 1 183 717 65 ASN H H 8.369 0.005 1 184 717 65 ASN HA H 4.732 0.004 1 185 717 65 ASN HB2 H 2.88 0.006 2 186 717 65 ASN HB3 H 2.734 0.005 2 187 717 65 ASN CA C 53.25 0.013 1 188 717 65 ASN CB C 38.702 0.005 1 189 717 65 ASN N N 118.897 0.012 1 190 718 66 LEU H H 8.222 0.003 1 191 718 66 LEU HA H 4.394 0.001 1 192 718 66 LEU HB2 H 1.654 0.001 2 193 718 66 LEU HB3 H 1.654 0.001 2 194 718 66 LEU CA C 55.243 0.003 1 195 718 66 LEU CB C 42.289 0 1 196 718 66 LEU N N 122.669 0.011 1 197 719 67 SER H H 8.277 0 1 198 719 67 SER N N 116.153 0 1 199 720 68 GLU HA H 4.366 0.003 1 200 720 68 GLU HB2 H 2.107 0.007 2 201 720 68 GLU HB3 H 1.969 0.01 2 202 720 68 GLU CA C 56.66 0 1 203 720 68 GLU CB C 30.378 0.019 1 204 721 69 GLY CA C 45.313 0 1 205 722 70 ASP H H 8.009 0 1 206 722 70 ASP HB2 H 2.856 0 2 207 722 70 ASP HB3 H 2.745 0 2 208 722 70 ASP CB C 40.928 0.008 1 209 722 70 ASP N N 124.191 0 1 210 723 71 GLY HA2 H 4.006 0.003 2 211 723 71 GLY HA3 H 4.006 0.003 2 212 723 71 GLY CA C 45.441 0.014 1 213 724 72 GLU H H 8.242 0 1 214 724 72 GLU N N 120.91 0 1 215 725 73 GLU H H 8.062 0 1 216 725 73 GLU N N 127.109 0 1 stop_ save_