data_17723 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignment and Solution Structure of ChR145 from Cytophaga Hutchinsonii. Northeast Structural Genomics Consortium Target ChR145. ; _BMRB_accession_number 17723 _BMRB_flat_file_name bmr17723.str _Entry_type original _Submission_date 2011-06-21 _Accession_date 2011-06-21 _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 Lee Hsiau-Wei . . 2 Lee Dan . . 3 Ciccosanti Colleen . . 4 Mao Lei R. . 5 Nair R. . . 6 Rost Burkhard . . 7 Acton Thomas B. . 8 Xiao Rong . . 9 Everett John K. . 10 Montelione Gaetano T. . 11 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 5 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 787 "13C chemical shifts" 616 "15N chemical shifts" 152 "residual dipolar couplings" 328 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-12 update BMRB 'update RDC values for NH_PEG' 2011-08-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of ChR145.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Hsiau-Wei . . 2 Montelione Gaetano . . 3 Prestegard James . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ChR145 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ChR145 $ChR145 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ChR145 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ChR145 _Molecular_mass 16816.273 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; MEIKLIAQVKTVINAPIEKV WEALVNPEIIKEYMFGTTVV SDWKEGSQIVWKGEWKGKAY EDKGTILQFNERSILQYSHF SPLTGKPDLPENYHVVTITL TALKKGVEVELTQDNNETEK EQKHSEDNWNTMLEGLKKFL ENKVSA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ILE 4 LYS 5 LEU 6 ILE 7 ALA 8 GLN 9 VAL 10 LYS 11 THR 12 VAL 13 ILE 14 ASN 15 ALA 16 PRO 17 ILE 18 GLU 19 LYS 20 VAL 21 TRP 22 GLU 23 ALA 24 LEU 25 VAL 26 ASN 27 PRO 28 GLU 29 ILE 30 ILE 31 LYS 32 GLU 33 TYR 34 MET 35 PHE 36 GLY 37 THR 38 THR 39 VAL 40 VAL 41 SER 42 ASP 43 TRP 44 LYS 45 GLU 46 GLY 47 SER 48 GLN 49 ILE 50 VAL 51 TRP 52 LYS 53 GLY 54 GLU 55 TRP 56 LYS 57 GLY 58 LYS 59 ALA 60 TYR 61 GLU 62 ASP 63 LYS 64 GLY 65 THR 66 ILE 67 LEU 68 GLN 69 PHE 70 ASN 71 GLU 72 ARG 73 SER 74 ILE 75 LEU 76 GLN 77 TYR 78 SER 79 HIS 80 PHE 81 SER 82 PRO 83 LEU 84 THR 85 GLY 86 LYS 87 PRO 88 ASP 89 LEU 90 PRO 91 GLU 92 ASN 93 TYR 94 HIS 95 VAL 96 VAL 97 THR 98 ILE 99 THR 100 LEU 101 THR 102 ALA 103 LEU 104 LYS 105 LYS 106 GLY 107 VAL 108 GLU 109 VAL 110 GLU 111 LEU 112 THR 113 GLN 114 ASP 115 ASN 116 ASN 117 GLU 118 THR 119 GLU 120 LYS 121 GLU 122 GLN 123 LYS 124 HIS 125 SER 126 GLU 127 ASP 128 ASN 129 TRP 130 ASN 131 THR 132 MET 133 LEU 134 GLU 135 GLY 136 LEU 137 LYS 138 LYS 139 PHE 140 LEU 141 GLU 142 ASN 143 LYS 144 VAL 145 SER 146 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 2LEQ "Chemical Shift Assignment And Solution Structure Of Chr145 From Cytophaga Hutchinsonii, Northeast Structural Genomics Consortiu" 100.00 146 100.00 100.00 1.27e-99 GB ABG59807 "conserved hypothetical protein [Cytophaga hutchinsonii ATCC 33406]" 100.00 146 100.00 100.00 1.27e-99 REF WP_011585917 "ATPase [Cytophaga hutchinsonii]" 100.00 146 100.00 100.00 1.27e-99 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $ChR145 'Cytophaga Hutchinsonii' 985 Bacteria . Cytophaga Hutchinsonii BL21(DE3)+Magic CHU_2554 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 $ChR145 'recombinant technology' . Escherichia coli . BL21+DE3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC1 _Saveframe_category sample _Sample_type solution _Details 'Solution sample for 3D experiments' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ChR145 0.85 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.2 % 'natural abundance' DTT 5 mM 'natural abundance' CaCl2 5 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_Phage _Saveframe_category sample _Sample_type solution _Details 'Solution sample Phage RDC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ChR145 0.57 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.2 % 'natural abundance' DTT 5 mM 'natural abundance' CaCl2 5 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' 'Pf1 phage' 12.5 mg 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_Peg _Saveframe_category sample _Sample_type solution _Details 'Solution sample Peg RDC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ChR145 0.57 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.2 % 'natural abundance' DTT 5 mM 'natural abundance' CaCl2 5 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' C12E5/Hexanol 4 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_Neutral_Gel _Saveframe_category sample _Sample_type solution _Details 'Solution sample for Neutral Stretch Gel RDC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ChR145 0.85 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.2 % 'natural abundance' DTT 5 mM 'natural abundance' CaCl2 5 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' Polyacrylamide 5 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.18 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task Validation stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC1 save_ save_2D_1H-13C_HSQC_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $NC1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $NC1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $NC1 save_ save_NH_J-Modulation_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'NH J-Modulation' _Sample_label $Phage save_ save_NH_J-Modulation_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'NH J-Modulation' _Sample_label $Peg save_ save_NH_J-Modulation_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'NH J-Modulation' _Sample_label $Neutral_Gel save_ save_NC_J-Modulation_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'NC J-Modulation' _Sample_label $Phage save_ save_NC_J-Modulation_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'NC J-Modulation' _Sample_label $Peg 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' 200 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $NC1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ChR145 _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 2 2 GLU H H 8.036 0.000 1 2 2 2 GLU HA H 4.405 0.003 1 3 2 2 GLU HB2 H 1.988 0.000 2 4 2 2 GLU HB3 H 1.988 0.000 2 5 2 2 GLU HG2 H 2.261 0.000 2 6 2 2 GLU HG3 H 2.261 0.000 2 7 2 2 GLU C C 176.150 0.000 1 8 2 2 GLU CA C 56.466 0.030 1 9 2 2 GLU CB C 30.506 0.048 1 10 2 2 GLU CG C 36.261 0.049 1 11 2 2 GLU N N 125.327 0.000 1 12 3 3 ILE H H 8.381 0.001 1 13 3 3 ILE HA H 4.168 0.003 1 14 3 3 ILE HB H 1.851 0.002 1 15 3 3 ILE HG12 H 1.485 0.004 2 16 3 3 ILE HG13 H 1.187 0.001 2 17 3 3 ILE HG2 H 0.903 0.003 1 18 3 3 ILE HD1 H 0.859 0.002 1 19 3 3 ILE C C 176.129 0.015 1 20 3 3 ILE CA C 61.108 0.044 1 21 3 3 ILE CB C 38.866 0.030 1 22 3 3 ILE CG1 C 27.114 0.035 1 23 3 3 ILE CG2 C 17.572 0.014 1 24 3 3 ILE CD1 C 12.520 0.050 1 25 3 3 ILE N N 123.012 0.014 1 26 4 4 LYS H H 8.376 0.001 1 27 4 4 LYS HA H 4.448 0.008 1 28 4 4 LYS HB2 H 1.823 0.000 2 29 4 4 LYS HB3 H 1.823 0.000 2 30 4 4 LYS HG2 H 1.465 0.000 2 31 4 4 LYS HG3 H 1.465 0.000 2 32 4 4 LYS HD2 H 1.640 0.000 2 33 4 4 LYS HD3 H 1.640 0.000 2 34 4 4 LYS HE2 H 2.972 0.008 2 35 4 4 LYS HE3 H 2.972 0.008 2 36 4 4 LYS C C 176.204 0.033 1 37 4 4 LYS CA C 55.618 0.013 1 38 4 4 LYS CB C 33.389 0.015 1 39 4 4 LYS CG C 25.074 0.049 1 40 4 4 LYS CD C 28.911 0.037 1 41 4 4 LYS CE C 42.485 0.008 1 42 4 4 LYS N N 124.551 0.018 1 43 5 5 LEU H H 8.602 0.001 1 44 5 5 LEU HA H 4.497 0.006 1 45 5 5 LEU HB2 H 1.631 0.004 2 46 5 5 LEU HB3 H 1.322 0.004 2 47 5 5 LEU HG H 1.559 0.003 1 48 5 5 LEU HD1 H 0.659 0.014 1 49 5 5 LEU HD2 H 0.782 0.002 1 50 5 5 LEU C C 177.341 0.000 1 51 5 5 LEU CA C 54.579 0.012 1 52 5 5 LEU CB C 42.782 0.043 1 53 5 5 LEU CG C 26.879 0.128 1 54 5 5 LEU CD1 C 25.046 0.072 2 55 5 5 LEU CD2 C 22.778 0.057 2 56 5 5 LEU N N 121.619 0.032 1 57 6 6 ILE H H 8.671 0.001 1 58 6 6 ILE HA H 4.288 0.006 1 59 6 6 ILE HB H 1.819 0.007 1 60 6 6 ILE HG12 H 1.127 0.003 2 61 6 6 ILE HG13 H 1.127 0.003 2 62 6 6 ILE HG2 H 0.771 0.003 1 63 6 6 ILE HD1 H 0.850 0.000 1 64 6 6 ILE C C 176.346 0.010 1 65 6 6 ILE CA C 60.383 0.095 1 66 6 6 ILE CB C 39.478 0.081 1 67 6 6 ILE CG1 C 27.881 0.050 1 68 6 6 ILE CG2 C 17.647 0.040 1 69 6 6 ILE CD1 C 12.138 0.000 1 70 6 6 ILE N N 123.560 0.040 1 71 7 7 ALA H H 8.681 0.003 1 72 7 7 ALA HA H 4.963 0.005 1 73 7 7 ALA HB H 1.484 0.003 1 74 7 7 ALA C C 176.026 0.039 1 75 7 7 ALA CA C 50.518 0.057 1 76 7 7 ALA CB C 20.840 0.067 1 77 7 7 ALA N N 131.092 0.025 1 78 8 8 GLN H H 9.437 0.002 1 79 8 8 GLN HA H 5.358 0.010 1 80 8 8 GLN HB2 H 2.005 0.000 2 81 8 8 GLN HB3 H 1.759 0.000 2 82 8 8 GLN HG2 H 2.189 0.000 2 83 8 8 GLN HG3 H 2.020 0.000 2 84 8 8 GLN C C 174.089 0.037 1 85 8 8 GLN CA C 54.959 0.041 1 86 8 8 GLN CB C 32.316 0.012 1 87 8 8 GLN CG C 33.501 0.106 1 88 8 8 GLN N N 124.485 0.023 1 89 9 9 VAL H H 8.937 0.002 1 90 9 9 VAL HA H 4.560 0.006 1 91 9 9 VAL HB H 2.115 0.004 1 92 9 9 VAL HG1 H 0.986 0.002 1 93 9 9 VAL HG2 H 0.858 0.005 1 94 9 9 VAL C C 173.969 0.014 1 95 9 9 VAL CA C 60.181 0.033 1 96 9 9 VAL CB C 36.197 0.009 1 97 9 9 VAL CG1 C 23.077 0.035 2 98 9 9 VAL CG2 C 21.522 0.004 2 99 9 9 VAL N N 120.822 0.019 1 100 10 10 LYS H H 8.399 0.003 1 101 10 10 LYS HA H 5.546 0.007 1 102 10 10 LYS HB2 H 1.675 0.002 2 103 10 10 LYS HB3 H 1.675 0.002 2 104 10 10 LYS HG2 H 1.251 0.000 2 105 10 10 LYS HG3 H 1.251 0.000 2 106 10 10 LYS HD2 H 1.505 0.000 2 107 10 10 LYS HD3 H 1.505 0.000 2 108 10 10 LYS HE2 H 2.748 0.000 2 109 10 10 LYS HE3 H 2.748 0.000 2 110 10 10 LYS C C 176.012 0.014 1 111 10 10 LYS CA C 55.037 0.043 1 112 10 10 LYS CB C 36.868 0.043 1 113 10 10 LYS CG C 24.312 0.024 1 114 10 10 LYS CD C 29.498 0.020 1 115 10 10 LYS CE C 42.019 0.138 1 116 10 10 LYS N N 120.462 0.044 1 117 11 11 THR H H 8.766 0.004 1 118 11 11 THR HA H 4.628 0.003 1 119 11 11 THR HB H 3.963 0.007 1 120 11 11 THR HG2 H 0.959 0.008 1 121 11 11 THR C C 171.474 0.047 1 122 11 11 THR CA C 61.242 0.098 1 123 11 11 THR CB C 69.640 0.036 1 124 11 11 THR CG2 C 20.296 0.122 1 125 11 11 THR N N 117.316 0.044 1 126 12 12 VAL H H 7.961 0.006 1 127 12 12 VAL HA H 4.905 0.005 1 128 12 12 VAL HB H 1.847 0.002 1 129 12 12 VAL HG1 H 0.699 0.004 1 130 12 12 VAL HG2 H 0.866 0.000 1 131 12 12 VAL C C 175.329 0.019 1 132 12 12 VAL CA C 61.425 0.044 1 133 12 12 VAL CB C 33.642 0.054 1 134 12 12 VAL CG1 C 21.065 0.022 2 135 12 12 VAL CG2 C 21.392 0.000 2 136 12 12 VAL N N 124.303 0.035 1 137 13 13 ILE H H 9.240 0.004 1 138 13 13 ILE HA H 4.218 0.004 1 139 13 13 ILE HB H 1.584 0.005 1 140 13 13 ILE HG2 H 0.863 0.002 1 141 13 13 ILE HD1 H 0.669 0.002 1 142 13 13 ILE C C 175.651 0.048 1 143 13 13 ILE CA C 60.305 0.045 1 144 13 13 ILE CB C 40.708 0.080 1 145 13 13 ILE CG1 C 27.661 0.000 1 146 13 13 ILE CG2 C 18.340 0.039 1 147 13 13 ILE CD1 C 13.666 0.152 1 148 13 13 ILE N N 126.096 0.026 1 149 14 14 ASN H H 10.653 0.006 1 150 14 14 ASN HA H 4.876 0.002 1 151 14 14 ASN HB2 H 2.753 0.019 2 152 14 14 ASN HB3 H 2.619 0.000 2 153 14 14 ASN C C 172.859 0.046 1 154 14 14 ASN CA C 52.341 0.004 1 155 14 14 ASN CB C 36.646 0.045 1 156 14 14 ASN N N 130.983 0.035 1 157 15 15 ALA H H 7.837 0.003 1 158 15 15 ALA HA H 4.690 0.000 1 159 15 15 ALA HB H 1.071 0.002 1 160 15 15 ALA C C 173.420 0.000 1 161 15 15 ALA CA C 50.148 0.000 1 162 15 15 ALA CB C 20.479 0.059 1 163 15 15 ALA N N 123.377 0.015 1 164 16 16 PRO HA H 4.542 0.006 1 165 16 16 PRO HB2 H 2.596 0.006 2 166 16 16 PRO HB3 H 1.832 0.003 2 167 16 16 PRO HG2 H 2.051 0.000 2 168 16 16 PRO HG3 H 2.051 0.000 2 169 16 16 PRO HD2 H 3.822 0.000 2 170 16 16 PRO HD3 H 3.338 0.000 2 171 16 16 PRO C C 179.799 0.011 1 172 16 16 PRO CA C 62.521 0.039 1 173 16 16 PRO CB C 33.226 0.059 1 174 16 16 PRO CG C 27.986 0.066 1 175 16 16 PRO CD C 50.589 0.037 1 176 17 17 ILE H H 9.197 0.003 1 177 17 17 ILE HA H 3.852 0.008 1 178 17 17 ILE HB H 1.842 0.005 1 179 17 17 ILE HG12 H 1.123 0.000 2 180 17 17 ILE HG13 H 1.123 0.000 2 181 17 17 ILE HG2 H 1.010 0.000 1 182 17 17 ILE HD1 H 0.948 0.003 1 183 17 17 ILE C C 176.135 0.039 1 184 17 17 ILE CA C 66.209 0.059 1 185 17 17 ILE CB C 38.310 0.069 1 186 17 17 ILE CG1 C 31.125 0.065 1 187 17 17 ILE CG2 C 16.644 0.076 1 188 17 17 ILE CD1 C 14.877 0.052 1 189 17 17 ILE N N 125.935 0.026 1 190 18 18 GLU H H 9.915 0.005 1 191 18 18 GLU HA H 3.981 0.007 1 192 18 18 GLU HB2 H 2.067 0.006 2 193 18 18 GLU HB3 H 2.067 0.006 2 194 18 18 GLU HG2 H 2.309 0.026 2 195 18 18 GLU HG3 H 2.309 0.026 2 196 18 18 GLU C C 179.741 0.013 1 197 18 18 GLU CA C 60.286 0.044 1 198 18 18 GLU CB C 28.306 0.047 1 199 18 18 GLU CG C 36.174 0.146 1 200 18 18 GLU N N 121.366 0.045 1 201 19 19 LYS H H 7.325 0.003 1 202 19 19 LYS HA H 4.302 0.004 1 203 19 19 LYS HB2 H 1.916 0.000 2 204 19 19 LYS HB3 H 1.916 0.000 2 205 19 19 LYS HE2 H 2.932 0.000 2 206 19 19 LYS HE3 H 2.932 0.000 2 207 19 19 LYS C C 179.107 0.035 1 208 19 19 LYS CA C 57.366 0.015 1 209 19 19 LYS CB C 32.099 0.013 1 210 19 19 LYS CG C 24.840 0.000 1 211 19 19 LYS CD C 28.012 0.000 1 212 19 19 LYS CE C 42.141 0.069 1 213 19 19 LYS N N 118.407 0.033 1 214 20 20 VAL H H 7.715 0.002 1 215 20 20 VAL HA H 3.455 0.004 1 216 20 20 VAL HB H 2.032 0.000 1 217 20 20 VAL HG1 H 0.747 0.000 2 218 20 20 VAL C C 176.394 0.005 1 219 20 20 VAL CA C 66.372 0.044 1 220 20 20 VAL CB C 31.324 0.134 1 221 20 20 VAL CG1 C 22.175 0.050 2 222 20 20 VAL N N 120.396 0.043 1 223 21 21 TRP H H 8.228 0.005 1 224 21 21 TRP HA H 4.058 0.008 1 225 21 21 TRP HB2 H 3.114 0.000 2 226 21 21 TRP HB3 H 2.889 0.000 2 227 21 21 TRP HD1 H 7.351 0.001 1 228 21 21 TRP HE1 H 10.550 0.005 1 229 21 21 TRP HZ2 H 5.808 0.005 1 230 21 21 TRP C C 177.171 0.034 1 231 21 21 TRP CA C 60.300 0.019 1 232 21 21 TRP CB C 30.454 0.018 1 233 21 21 TRP CD1 C 128.606 0.005 1 234 21 21 TRP CZ2 C 115.220 0.112 1 235 21 21 TRP N N 115.091 0.023 1 236 21 21 TRP NE1 N 131.946 0.006 1 237 22 22 GLU H H 7.501 0.002 1 238 22 22 GLU HA H 3.729 0.005 1 239 22 22 GLU HB2 H 2.093 0.000 2 240 22 22 GLU HB3 H 2.093 0.000 2 241 22 22 GLU HG2 H 2.362 0.007 2 242 22 22 GLU HG3 H 2.362 0.007 2 243 22 22 GLU C C 177.558 0.014 1 244 22 22 GLU CA C 59.018 0.026 1 245 22 22 GLU CB C 29.835 0.044 1 246 22 22 GLU CG C 36.393 0.078 1 247 22 22 GLU N N 115.239 0.018 1 248 23 23 ALA H H 7.433 0.007 1 249 23 23 ALA HA H 4.036 0.004 1 250 23 23 ALA HB H 1.512 0.003 1 251 23 23 ALA C C 178.505 0.008 1 252 23 23 ALA CA C 53.720 0.053 1 253 23 23 ALA CB C 19.766 0.050 1 254 23 23 ALA N N 116.168 0.025 1 255 24 24 LEU H H 7.386 0.004 1 256 24 24 LEU HA H 4.045 0.002 1 257 24 24 LEU HB2 H 1.567 0.008 2 258 24 24 LEU HB3 H 0.974 0.008 2 259 24 24 LEU HG H 0.649 0.002 1 260 24 24 LEU HD1 H 0.720 0.000 2 261 24 24 LEU C C 177.148 0.026 1 262 24 24 LEU CA C 55.949 0.033 1 263 24 24 LEU CB C 43.110 0.039 1 264 24 24 LEU CG C 26.991 0.051 1 265 24 24 LEU CD1 C 22.501 0.003 2 266 24 24 LEU N N 116.261 0.034 1 267 25 25 VAL H H 6.330 0.004 1 268 25 25 VAL HA H 3.706 0.005 1 269 25 25 VAL HB H 1.196 0.001 1 270 25 25 VAL HG1 H -0.228 0.005 1 271 25 25 VAL HG2 H 0.211 0.004 1 272 25 25 VAL C C 174.152 0.034 1 273 25 25 VAL CA C 59.466 0.013 1 274 25 25 VAL CB C 32.045 0.069 1 275 25 25 VAL CG1 C 20.423 0.029 2 276 25 25 VAL CG2 C 17.000 0.053 2 277 25 25 VAL N N 103.614 0.037 1 278 26 26 ASN H H 7.338 0.008 1 279 26 26 ASN HA H 5.077 0.006 1 280 26 26 ASN HB2 H 2.989 0.004 2 281 26 26 ASN HB3 H 2.751 0.004 2 282 26 26 ASN HD21 H 7.821 0.002 2 283 26 26 ASN HD22 H 7.261 0.000 2 284 26 26 ASN C C 175.746 0.000 1 285 26 26 ASN CA C 49.339 0.020 1 286 26 26 ASN CB C 39.797 0.054 1 287 26 26 ASN N N 118.603 0.017 1 288 26 26 ASN ND2 N 112.914 0.065 1 289 27 27 PRO HA H 4.220 0.007 1 290 27 27 PRO HB2 H 2.787 0.005 2 291 27 27 PRO HB3 H 2.242 0.008 2 292 27 27 PRO HG2 H 2.443 0.004 2 293 27 27 PRO HG3 H 2.162 0.000 2 294 27 27 PRO HD2 H 4.251 0.000 2 295 27 27 PRO HD3 H 4.014 0.004 2 296 27 27 PRO C C 178.630 0.000 1 297 27 27 PRO CA C 65.247 0.038 1 298 27 27 PRO CB C 33.399 0.063 1 299 27 27 PRO CG C 28.362 0.046 1 300 27 27 PRO CD C 51.586 0.032 1 301 28 28 GLU H H 8.150 0.003 1 302 28 28 GLU HA H 4.083 0.008 1 303 28 28 GLU HB2 H 2.017 0.000 2 304 28 28 GLU HB3 H 2.017 0.000 2 305 28 28 GLU HG2 H 2.344 0.000 2 306 28 28 GLU HG3 H 2.344 0.000 2 307 28 28 GLU C C 177.543 0.010 1 308 28 28 GLU CA C 58.401 0.033 1 309 28 28 GLU CB C 29.443 0.016 1 310 28 28 GLU CG C 36.529 0.000 1 311 28 28 GLU N N 115.880 0.039 1 312 29 29 ILE H H 7.607 0.002 1 313 29 29 ILE HA H 3.839 0.005 1 314 29 29 ILE HB H 1.915 0.014 1 315 29 29 ILE HG12 H 2.049 0.009 2 316 29 29 ILE HG13 H 2.049 0.009 2 317 29 29 ILE HG2 H 0.944 0.005 1 318 29 29 ILE HD1 H 0.853 0.009 1 319 29 29 ILE C C 177.779 0.020 1 320 29 29 ILE CA C 63.234 0.061 1 321 29 29 ILE CB C 38.523 0.052 1 322 29 29 ILE CG1 C 27.849 0.107 1 323 29 29 ILE CG2 C 18.922 0.023 1 324 29 29 ILE CD1 C 12.101 0.041 1 325 29 29 ILE N N 119.071 0.020 1 326 30 30 ILE H H 8.129 0.003 1 327 30 30 ILE HA H 3.143 0.004 1 328 30 30 ILE HB H 1.449 0.006 1 329 30 30 ILE HG12 H 1.815 0.000 2 330 30 30 ILE HG13 H 1.815 0.000 2 331 30 30 ILE HG2 H 0.667 0.005 1 332 30 30 ILE C C 177.633 0.050 1 333 30 30 ILE CA C 65.179 0.054 1 334 30 30 ILE CB C 38.988 0.053 1 335 30 30 ILE CG1 C 26.794 0.000 1 336 30 30 ILE CG2 C 18.308 0.077 1 337 30 30 ILE N N 121.288 0.026 1 338 31 31 LYS H H 6.833 0.004 1 339 31 31 LYS HA H 3.952 0.003 1 340 31 31 LYS HB2 H 1.748 0.003 2 341 31 31 LYS HB3 H 1.748 0.003 2 342 31 31 LYS HG2 H 1.183 0.014 2 343 31 31 LYS HG3 H 1.183 0.014 2 344 31 31 LYS HD2 H 1.658 0.000 2 345 31 31 LYS HD3 H 1.658 0.000 2 346 31 31 LYS C C 177.559 0.018 1 347 31 31 LYS CA C 58.279 0.038 1 348 31 31 LYS CB C 32.625 0.016 1 349 31 31 LYS CG C 23.913 0.036 1 350 31 31 LYS CD C 29.674 0.000 1 351 31 31 LYS CE C 42.173 0.000 1 352 31 31 LYS N N 112.242 0.055 1 353 32 32 GLU H H 7.613 0.002 1 354 32 32 GLU HA H 4.107 0.000 1 355 32 32 GLU HB2 H 1.901 0.000 2 356 32 32 GLU HB3 H 1.688 0.000 2 357 32 32 GLU HG2 H 2.171 0.000 2 358 32 32 GLU HG3 H 2.171 0.000 2 359 32 32 GLU C C 177.907 0.029 1 360 32 32 GLU CA C 57.476 0.018 1 361 32 32 GLU CB C 29.386 0.025 1 362 32 32 GLU CG C 35.450 0.056 1 363 32 32 GLU N N 116.586 0.035 1 364 33 33 TYR H H 6.735 0.003 1 365 33 33 TYR HA H 4.813 0.006 1 366 33 33 TYR HB2 H 3.120 0.000 2 367 33 33 TYR HB3 H 2.153 0.000 2 368 33 33 TYR HD1 H 6.600 0.000 3 369 33 33 TYR HD2 H 6.600 0.000 3 370 33 33 TYR HE1 H 6.738 0.000 3 371 33 33 TYR HE2 H 6.738 0.000 3 372 33 33 TYR C C 174.329 0.031 1 373 33 33 TYR CA C 56.918 0.047 1 374 33 33 TYR CB C 38.934 0.031 1 375 33 33 TYR CD1 C 133.786 0.000 3 376 33 33 TYR CE1 C 118.241 0.000 3 377 33 33 TYR N N 111.217 0.016 1 378 34 34 MET H H 7.630 0.001 1 379 34 34 MET HA H 4.469 0.002 1 380 34 34 MET HB2 H 1.888 0.005 2 381 34 34 MET HB3 H 1.453 0.003 2 382 34 34 MET HG2 H 2.252 0.007 2 383 34 34 MET HG3 H 2.252 0.007 2 384 34 34 MET C C 175.854 0.027 1 385 34 34 MET CA C 54.214 0.010 1 386 34 34 MET CB C 31.316 0.102 1 387 34 34 MET CG C 33.092 0.000 1 388 34 34 MET N N 124.790 0.022 1 389 35 35 PHE H H 7.629 0.002 1 390 35 35 PHE HA H 4.239 0.007 1 391 35 35 PHE HB2 H 3.088 0.004 2 392 35 35 PHE HB3 H 3.088 0.004 2 393 35 35 PHE HD1 H 7.176 0.002 3 394 35 35 PHE HD2 H 7.176 0.002 3 395 35 35 PHE HE1 H 7.331 0.002 3 396 35 35 PHE HE2 H 7.331 0.002 3 397 35 35 PHE C C 177.639 0.021 1 398 35 35 PHE CA C 58.992 0.033 1 399 35 35 PHE CB C 37.543 0.035 1 400 35 35 PHE CD1 C 131.858 0.083 3 401 35 35 PHE CE1 C 131.580 0.114 3 402 35 35 PHE N N 118.213 0.043 1 403 36 36 GLY H H 8.535 0.001 1 404 36 36 GLY HA2 H 4.136 0.003 2 405 36 36 GLY HA3 H 3.606 0.002 2 406 36 36 GLY C C 174.991 0.000 1 407 36 36 GLY CA C 45.801 0.037 1 408 36 36 GLY N N 108.723 0.021 1 409 37 37 THR H H 7.592 0.001 1 410 37 37 THR HA H 4.583 0.007 1 411 37 37 THR HB H 3.956 0.006 1 412 37 37 THR HG2 H 1.184 0.004 1 413 37 37 THR C C 173.936 0.032 1 414 37 37 THR CA C 63.438 0.082 1 415 37 37 THR CB C 70.166 0.039 1 416 37 37 THR CG2 C 21.926 0.066 1 417 37 37 THR N N 117.647 0.036 1 418 38 38 THR H H 8.811 0.004 1 419 38 38 THR HA H 4.433 0.003 1 420 38 38 THR HB H 4.000 0.002 1 421 38 38 THR HG2 H 1.093 0.004 1 422 38 38 THR C C 173.476 0.011 1 423 38 38 THR CA C 62.130 0.056 1 424 38 38 THR CB C 70.488 0.084 1 425 38 38 THR CG2 C 21.280 0.000 1 426 38 38 THR N N 123.022 0.026 1 427 39 39 VAL H H 8.370 0.002 1 428 39 39 VAL HA H 4.795 0.009 1 429 39 39 VAL HB H 1.705 0.008 1 430 39 39 VAL HG1 H 0.448 0.003 1 431 39 39 VAL HG2 H 0.776 0.004 1 432 39 39 VAL C C 175.640 0.050 1 433 39 39 VAL CA C 61.044 0.036 1 434 39 39 VAL CB C 33.379 0.076 1 435 39 39 VAL CG1 C 21.538 0.052 2 436 39 39 VAL CG2 C 23.495 0.051 2 437 39 39 VAL N N 127.920 0.033 1 438 40 40 VAL H H 8.637 0.002 1 439 40 40 VAL HA H 4.214 0.004 1 440 40 40 VAL HB H 1.747 0.010 1 441 40 40 VAL HG1 H 0.746 0.004 1 442 40 40 VAL HG2 H 0.704 0.002 1 443 40 40 VAL C C 175.841 0.000 1 444 40 40 VAL CA C 61.422 0.059 1 445 40 40 VAL CB C 33.807 0.067 1 446 40 40 VAL CG1 C 20.593 0.029 2 447 40 40 VAL CG2 C 20.764 0.000 2 448 40 40 VAL N N 127.980 0.044 1 449 41 41 SER H H 8.184 0.003 1 450 41 41 SER HA H 4.092 0.009 1 451 41 41 SER HB2 H 2.958 0.001 2 452 41 41 SER HB3 H 2.958 0.001 2 453 41 41 SER C C 172.755 0.040 1 454 41 41 SER CA C 57.647 0.025 1 455 41 41 SER CB C 63.258 0.052 1 456 41 41 SER N N 120.276 0.019 1 457 42 42 ASP H H 8.314 0.003 1 458 42 42 ASP HA H 4.815 0.000 1 459 42 42 ASP HB2 H 2.661 0.000 2 460 42 42 ASP HB3 H 2.661 0.000 2 461 42 42 ASP C C 177.699 0.036 1 462 42 42 ASP CA C 54.629 0.019 1 463 42 42 ASP CB C 40.612 0.052 1 464 42 42 ASP N N 121.824 0.058 1 465 43 43 TRP H H 8.337 0.003 1 466 43 43 TRP HA H 3.492 0.002 1 467 43 43 TRP HB2 H 3.083 0.001 2 468 43 43 TRP HB3 H 3.083 0.001 2 469 43 43 TRP HD1 H 6.905 0.001 1 470 43 43 TRP HE1 H 9.324 0.002 1 471 43 43 TRP HZ2 H 6.754 0.000 1 472 43 43 TRP C C 172.828 0.027 1 473 43 43 TRP CA C 58.564 0.046 1 474 43 43 TRP CB C 25.314 0.152 1 475 43 43 TRP CD1 C 128.191 0.002 1 476 43 43 TRP CZ2 C 113.991 0.010 1 477 43 43 TRP N N 112.170 0.023 1 478 43 43 TRP NE1 N 126.333 0.000 1 479 44 44 LYS H H 6.827 0.002 1 480 44 44 LYS HA H 4.302 0.001 1 481 44 44 LYS HG2 H 1.283 0.000 2 482 44 44 LYS HG3 H 1.283 0.000 2 483 44 44 LYS HD2 H 1.600 0.000 2 484 44 44 LYS HD3 H 1.600 0.000 2 485 44 44 LYS C C 177.215 0.005 1 486 44 44 LYS CA C 53.784 0.011 1 487 44 44 LYS CB C 34.487 0.030 1 488 44 44 LYS CG C 24.200 0.000 1 489 44 44 LYS CD C 28.863 0.073 1 490 44 44 LYS CE C 42.442 0.000 1 491 44 44 LYS N N 113.833 0.026 1 492 45 45 GLU H H 8.969 0.002 1 493 45 45 GLU HA H 3.634 0.003 1 494 45 45 GLU HB2 H 1.999 0.000 2 495 45 45 GLU HB3 H 1.999 0.000 2 496 45 45 GLU HG2 H 2.471 0.007 2 497 45 45 GLU HG3 H 2.085 0.003 2 498 45 45 GLU C C 178.015 0.010 1 499 45 45 GLU CA C 59.499 0.042 1 500 45 45 GLU CB C 28.968 0.007 1 501 45 45 GLU CG C 37.565 0.046 1 502 45 45 GLU N N 121.782 0.041 1 503 46 46 GLY H H 9.198 0.004 1 504 46 46 GLY HA2 H 4.376 0.004 2 505 46 46 GLY HA3 H 3.639 0.000 2 506 46 46 GLY C C 174.906 0.000 1 507 46 46 GLY CA C 45.107 0.027 1 508 46 46 GLY N N 114.365 0.015 1 509 47 47 SER H H 8.310 0.005 1 510 47 47 SER HA H 4.513 0.006 1 511 47 47 SER HB2 H 3.933 0.007 2 512 47 47 SER HB3 H 3.933 0.007 2 513 47 47 SER C C 173.893 0.030 1 514 47 47 SER CA C 58.755 0.046 1 515 47 47 SER CB C 64.208 0.051 1 516 47 47 SER N N 117.398 0.025 1 517 48 48 GLN H H 8.607 0.004 1 518 48 48 GLN HA H 4.820 0.007 1 519 48 48 GLN HB2 H 2.039 0.003 2 520 48 48 GLN HB3 H 2.039 0.003 2 521 48 48 GLN HG2 H 2.406 0.001 2 522 48 48 GLN HG3 H 2.406 0.001 2 523 48 48 GLN HE22 H 6.776 0.000 2 524 48 48 GLN C C 175.999 0.008 1 525 48 48 GLN CA C 56.326 0.017 1 526 48 48 GLN CB C 30.518 0.005 1 527 48 48 GLN CG C 34.635 0.027 1 528 48 48 GLN N N 121.023 0.022 1 529 48 48 GLN NE2 N 110.472 0.000 1 530 49 49 ILE H H 8.490 0.006 1 531 49 49 ILE HA H 4.304 0.006 1 532 49 49 ILE HB H 0.835 0.003 1 533 49 49 ILE HG12 H -1.212 0.007 2 534 49 49 ILE HG13 H -1.212 0.007 2 535 49 49 ILE C C 171.984 0.055 1 536 49 49 ILE CA C 59.695 0.043 1 537 49 49 ILE CB C 40.374 0.068 1 538 49 49 ILE CG1 C 26.897 0.059 1 539 49 49 ILE N N 125.359 0.035 1 540 50 50 VAL H H 7.466 0.006 1 541 50 50 VAL HA H 4.999 0.006 1 542 50 50 VAL HB H 1.864 0.004 1 543 50 50 VAL HG1 H 0.940 0.003 1 544 50 50 VAL HG2 H 0.859 0.008 1 545 50 50 VAL C C 174.197 0.025 1 546 50 50 VAL CA C 59.858 0.047 1 547 50 50 VAL CB C 36.252 0.045 1 548 50 50 VAL CG1 C 21.415 0.000 2 549 50 50 VAL CG2 C 21.084 0.000 2 550 50 50 VAL N N 122.381 0.038 1 551 51 51 TRP H H 8.569 0.007 1 552 51 51 TRP HA H 4.975 0.005 1 553 51 51 TRP HB2 H 3.315 0.007 2 554 51 51 TRP HB3 H 2.944 0.005 2 555 51 51 TRP HD1 H 6.871 0.007 1 556 51 51 TRP HE1 H 10.173 0.013 1 557 51 51 TRP HZ2 H 6.459 0.004 1 558 51 51 TRP C C 175.410 0.003 1 559 51 51 TRP CA C 56.995 0.046 1 560 51 51 TRP CB C 32.402 0.069 1 561 51 51 TRP CD1 C 127.316 0.005 1 562 51 51 TRP CZ2 C 114.948 0.041 1 563 51 51 TRP N N 125.077 0.018 1 564 51 51 TRP NE1 N 128.420 0.016 1 565 52 52 LYS H H 9.155 0.006 1 566 52 52 LYS HA H 4.840 0.008 1 567 52 52 LYS HB2 H 1.826 0.000 2 568 52 52 LYS HB3 H 1.826 0.000 2 569 52 52 LYS C C 175.973 0.071 1 570 52 52 LYS CA C 55.360 0.015 1 571 52 52 LYS CB C 34.081 0.017 1 572 52 52 LYS CG C 25.071 0.000 1 573 52 52 LYS CD C 29.716 0.000 1 574 52 52 LYS CE C 42.055 0.000 1 575 52 52 LYS N N 122.510 0.024 1 576 53 53 GLY H H 7.472 0.005 1 577 53 53 GLY HA2 H 4.458 0.001 2 578 53 53 GLY HA3 H 3.508 0.008 2 579 53 53 GLY C C 172.469 0.000 1 580 53 53 GLY CA C 44.794 0.023 1 581 53 53 GLY N N 110.795 0.038 1 582 54 54 GLU H H 8.558 0.001 1 583 54 54 GLU HA H 5.122 0.007 1 584 54 54 GLU HB2 H 1.806 0.003 2 585 54 54 GLU HB3 H 1.806 0.003 2 586 54 54 GLU HG2 H 1.996 0.000 2 587 54 54 GLU HG3 H 1.996 0.000 2 588 54 54 GLU C C 175.365 0.024 1 589 54 54 GLU CA C 55.544 0.042 1 590 54 54 GLU CB C 33.496 0.087 1 591 54 54 GLU CG C 36.458 0.043 1 592 54 54 GLU N N 120.304 0.015 1 593 55 55 TRP H H 9.281 0.003 1 594 55 55 TRP HA H 4.990 0.007 1 595 55 55 TRP HB2 H 3.037 0.007 2 596 55 55 TRP HB3 H 3.037 0.007 2 597 55 55 TRP HD1 H 7.076 0.005 1 598 55 55 TRP HE1 H 10.031 0.003 1 599 55 55 TRP HZ2 H 7.356 0.000 1 600 55 55 TRP C C 175.619 0.049 1 601 55 55 TRP CA C 56.557 0.019 1 602 55 55 TRP CB C 31.679 0.072 1 603 55 55 TRP CD1 C 127.259 0.017 1 604 55 55 TRP CZ2 C 114.144 0.018 1 605 55 55 TRP N N 125.905 0.023 1 606 55 55 TRP NE1 N 128.794 0.008 1 607 56 56 LYS H H 8.950 0.004 1 608 56 56 LYS HA H 3.473 0.004 1 609 56 56 LYS HB2 H 1.549 0.004 2 610 56 56 LYS HB3 H 1.303 0.005 2 611 56 56 LYS HG2 H 0.373 0.004 2 612 56 56 LYS HG3 H 0.131 0.008 2 613 56 56 LYS HD2 H 1.182 0.003 2 614 56 56 LYS HD3 H 1.182 0.003 2 615 56 56 LYS HE2 H 2.596 0.007 2 616 56 56 LYS HE3 H 2.491 0.000 2 617 56 56 LYS C C 177.014 0.026 1 618 56 56 LYS CA C 56.790 0.064 1 619 56 56 LYS CB C 29.624 0.044 1 620 56 56 LYS CG C 24.118 0.031 1 621 56 56 LYS CD C 28.770 0.083 1 622 56 56 LYS CE C 42.075 0.024 1 623 56 56 LYS N N 126.990 0.022 1 624 57 57 GLY H H 8.574 0.002 1 625 57 57 GLY HA2 H 4.072 0.004 2 626 57 57 GLY HA3 H 3.557 0.009 2 627 57 57 GLY C C 174.173 0.000 1 628 57 57 GLY CA C 45.249 0.041 1 629 57 57 GLY N N 103.623 0.082 1 630 58 58 LYS H H 7.849 0.004 1 631 58 58 LYS HA H 4.692 0.006 1 632 58 58 LYS HB2 H 1.927 0.007 2 633 58 58 LYS HB3 H 1.927 0.007 2 634 58 58 LYS HG2 H 1.477 0.000 2 635 58 58 LYS HG3 H 1.477 0.000 2 636 58 58 LYS HD2 H 1.745 0.000 2 637 58 58 LYS HD3 H 1.745 0.000 2 638 58 58 LYS C C 175.704 0.023 1 639 58 58 LYS CA C 54.645 0.011 1 640 58 58 LYS CB C 34.566 0.020 1 641 58 58 LYS CG C 24.468 0.001 1 642 58 58 LYS CD C 29.096 0.056 1 643 58 58 LYS CE C 42.270 0.000 1 644 58 58 LYS N N 121.121 0.020 1 645 59 59 ALA H H 8.640 0.001 1 646 59 59 ALA HA H 4.892 0.004 1 647 59 59 ALA HB H 1.451 0.002 1 648 59 59 ALA C C 177.808 0.024 1 649 59 59 ALA CA C 52.480 0.054 1 650 59 59 ALA CB C 19.438 0.049 1 651 59 59 ALA N N 128.610 0.026 1 652 60 60 TYR H H 8.503 0.006 1 653 60 60 TYR HA H 4.948 0.006 1 654 60 60 TYR HB2 H 2.882 0.018 2 655 60 60 TYR HB3 H 2.882 0.018 2 656 60 60 TYR HD1 H 6.885 0.003 3 657 60 60 TYR HD2 H 6.885 0.003 3 658 60 60 TYR HE1 H 6.592 0.005 3 659 60 60 TYR HE2 H 6.592 0.005 3 660 60 60 TYR C C 173.382 0.038 1 661 60 60 TYR CA C 56.584 0.022 1 662 60 60 TYR CB C 42.059 0.047 1 663 60 60 TYR CD1 C 133.768 0.011 3 664 60 60 TYR CE1 C 117.756 0.015 3 665 60 60 TYR N N 119.201 0.020 1 666 61 61 GLU H H 8.133 0.003 1 667 61 61 GLU HA H 5.269 0.006 1 668 61 61 GLU HB2 H 1.901 0.004 2 669 61 61 GLU HB3 H 1.901 0.004 2 670 61 61 GLU HG2 H 2.125 0.000 2 671 61 61 GLU HG3 H 2.125 0.000 2 672 61 61 GLU C C 175.960 0.000 1 673 61 61 GLU CA C 55.060 0.092 1 674 61 61 GLU CB C 32.893 0.176 1 675 61 61 GLU CG C 36.888 0.024 1 676 61 61 GLU N N 120.055 0.036 1 677 62 62 ASP H H 9.218 0.005 1 678 62 62 ASP HA H 5.387 0.007 1 679 62 62 ASP HB2 H 2.977 0.008 2 680 62 62 ASP HB3 H 2.633 0.004 2 681 62 62 ASP C C 176.698 0.032 1 682 62 62 ASP CA C 53.478 0.037 1 683 62 62 ASP CB C 42.859 0.044 1 684 62 62 ASP N N 126.446 0.063 1 685 63 63 LYS H H 8.792 0.005 1 686 63 63 LYS HA H 5.822 0.007 1 687 63 63 LYS HB2 H 2.084 0.013 2 688 63 63 LYS HB3 H 2.084 0.013 2 689 63 63 LYS HG2 H 1.655 0.010 2 690 63 63 LYS HG3 H 1.655 0.010 2 691 63 63 LYS HD2 H 1.806 0.006 2 692 63 63 LYS HD3 H 1.806 0.006 2 693 63 63 LYS C C 175.216 0.023 1 694 63 63 LYS CA C 55.459 0.040 1 695 63 63 LYS CB C 37.237 0.043 1 696 63 63 LYS CG C 24.051 0.033 1 697 63 63 LYS CD C 29.440 0.032 1 698 63 63 LYS CE C 42.262 0.000 1 699 63 63 LYS N N 117.346 0.061 1 700 64 64 GLY H H 8.541 0.002 1 701 64 64 GLY HA2 H 5.051 0.011 2 702 64 64 GLY HA3 H 4.394 0.001 2 703 64 64 GLY C C 173.992 0.000 1 704 64 64 GLY CA C 46.183 0.031 1 705 64 64 GLY N N 106.379 0.020 1 706 65 65 THR H H 8.392 0.003 1 707 65 65 THR HA H 4.978 0.007 1 708 65 65 THR HB H 3.701 0.005 1 709 65 65 THR HG2 H 1.010 0.002 1 710 65 65 THR C C 174.024 0.033 1 711 65 65 THR CA C 61.522 0.044 1 712 65 65 THR CB C 72.461 0.077 1 713 65 65 THR CG2 C 21.671 0.000 1 714 65 65 THR N N 116.954 0.027 1 715 66 66 ILE H H 8.943 0.004 1 716 66 66 ILE HA H 4.218 0.006 1 717 66 66 ILE HB H 2.384 0.007 1 718 66 66 ILE HG12 H 2.390 0.000 2 719 66 66 ILE HG13 H 2.390 0.000 2 720 66 66 ILE HG2 H 0.985 0.003 1 721 66 66 ILE HD1 H 0.645 0.006 1 722 66 66 ILE C C 175.749 0.018 1 723 66 66 ILE CA C 61.988 0.096 1 724 66 66 ILE CB C 35.870 0.064 1 725 66 66 ILE CG1 C 27.337 0.106 1 726 66 66 ILE CG2 C 17.761 0.053 1 727 66 66 ILE CD1 C 11.334 0.020 1 728 66 66 ILE N N 124.457 0.032 1 729 67 67 LEU H H 9.562 0.004 1 730 67 67 LEU HA H 4.652 0.005 1 731 67 67 LEU HB2 H 1.645 0.000 2 732 67 67 LEU HB3 H 1.645 0.000 2 733 67 67 LEU C C 178.142 0.035 1 734 67 67 LEU CA C 55.908 0.022 1 735 67 67 LEU CB C 43.590 0.045 1 736 67 67 LEU CG C 26.514 0.000 1 737 67 67 LEU CD1 C 21.985 0.000 2 738 67 67 LEU N N 131.772 0.038 1 739 68 68 GLN H H 8.398 0.002 1 740 68 68 GLN HA H 4.816 0.004 1 741 68 68 GLN HB2 H 1.905 0.000 2 742 68 68 GLN HB3 H 1.905 0.000 2 743 68 68 GLN HG2 H 2.383 0.000 2 744 68 68 GLN HG3 H 2.226 0.005 2 745 68 68 GLN C C 173.997 0.029 1 746 68 68 GLN CA C 56.231 0.033 1 747 68 68 GLN CB C 34.323 0.040 1 748 68 68 GLN CG C 34.664 0.019 1 749 68 68 GLN N N 115.472 0.025 1 750 69 69 PHE H H 10.053 0.005 1 751 69 69 PHE HA H 5.006 0.012 1 752 69 69 PHE HB2 H 3.602 0.003 2 753 69 69 PHE HB3 H 2.654 0.006 2 754 69 69 PHE HD1 H 7.499 0.003 3 755 69 69 PHE HD2 H 7.499 0.003 3 756 69 69 PHE HE1 H 7.569 0.002 3 757 69 69 PHE HE2 H 7.569 0.002 3 758 69 69 PHE C C 173.104 0.028 1 759 69 69 PHE CA C 58.227 0.070 1 760 69 69 PHE CB C 41.517 0.033 1 761 69 69 PHE CD1 C 132.420 0.069 3 762 69 69 PHE CE1 C 132.081 0.000 3 763 69 69 PHE N N 128.412 0.029 1 764 70 70 ASN H H 8.911 0.004 1 765 70 70 ASN HA H 5.074 0.007 1 766 70 70 ASN HB2 H 2.812 0.000 2 767 70 70 ASN HB3 H 2.812 0.000 2 768 70 70 ASN C C 173.468 0.161 1 769 70 70 ASN CA C 51.610 0.024 1 770 70 70 ASN CB C 39.035 0.055 1 771 70 70 ASN N N 126.014 0.038 1 772 71 71 GLU H H 8.755 0.004 1 773 71 71 GLU HA H 2.079 0.004 1 774 71 71 GLU C C 175.337 0.027 1 775 71 71 GLU CA C 58.481 0.079 1 776 71 71 GLU CB C 29.568 0.010 1 777 71 71 GLU CG C 36.632 0.000 1 778 71 71 GLU N N 123.048 0.030 1 779 72 72 ARG H H 3.566 0.002 1 780 72 72 ARG HA H 2.697 0.004 1 781 72 72 ARG C C 172.764 0.051 1 782 72 72 ARG CA C 58.228 0.057 1 783 72 72 ARG CB C 26.964 0.022 1 784 72 72 ARG CD C 43.350 0.000 1 785 72 72 ARG N N 110.378 0.024 1 786 73 73 SER H H 7.497 0.003 1 787 73 73 SER HA H 4.775 0.008 1 788 73 73 SER HB2 H 3.380 0.008 2 789 73 73 SER HB3 H 3.380 0.008 2 790 73 73 SER C C 173.145 0.062 1 791 73 73 SER CA C 60.724 0.068 1 792 73 73 SER CB C 64.854 0.039 1 793 73 73 SER N N 110.715 0.026 1 794 74 74 ILE H H 8.346 0.002 1 795 74 74 ILE HA H 5.419 0.005 1 796 74 74 ILE HB H 1.628 0.004 1 797 74 74 ILE HG12 H 1.644 0.002 2 798 74 74 ILE HG13 H 0.863 0.000 2 799 74 74 ILE HG2 H 0.747 0.000 1 800 74 74 ILE HD1 H 0.724 0.007 1 801 74 74 ILE C C 172.963 0.060 1 802 74 74 ILE CA C 60.596 0.049 1 803 74 74 ILE CB C 43.145 0.048 1 804 74 74 ILE CG1 C 27.593 0.018 1 805 74 74 ILE CG2 C 16.741 0.050 1 806 74 74 ILE CD1 C 13.783 0.109 1 807 74 74 ILE N N 118.079 0.023 1 808 75 75 LEU H H 9.126 0.004 1 809 75 75 LEU HA H 5.192 0.007 1 810 75 75 LEU HB2 H 1.841 0.009 2 811 75 75 LEU HB3 H 1.499 0.007 2 812 75 75 LEU HG H 0.944 0.004 1 813 75 75 LEU HD1 H 1.453 0.001 1 814 75 75 LEU CA C 53.407 0.052 1 815 75 75 LEU CB C 45.680 0.031 1 816 75 75 LEU CG C 26.898 0.011 1 817 75 75 LEU CD1 C 23.283 0.069 2 818 75 75 LEU N N 129.169 0.029 1 819 76 76 GLN H H 9.366 0.006 1 820 76 76 GLN HA H 5.936 0.012 1 821 76 76 GLN C C 175.262 0.000 1 822 76 76 GLN CA C 53.410 0.038 1 823 76 76 GLN CB C 35.097 0.022 1 824 76 76 GLN CG C 35.039 0.000 1 825 76 76 GLN N N 126.835 0.027 1 826 77 77 TYR H H 9.328 0.004 1 827 77 77 TYR HA H 5.736 0.010 1 828 77 77 TYR HB2 H 3.473 0.005 2 829 77 77 TYR HB3 H 3.122 0.006 2 830 77 77 TYR HD1 H 7.119 0.005 3 831 77 77 TYR HD2 H 7.119 0.005 3 832 77 77 TYR HE1 H 6.645 0.008 3 833 77 77 TYR HE2 H 6.645 0.008 3 834 77 77 TYR C C 173.760 0.046 1 835 77 77 TYR CA C 55.387 0.036 1 836 77 77 TYR CB C 40.948 0.040 1 837 77 77 TYR CD1 C 134.048 0.013 3 838 77 77 TYR CE1 C 117.704 0.000 3 839 77 77 TYR N N 125.474 0.055 1 840 78 78 SER H H 9.549 0.005 1 841 78 78 SER HA H 5.856 0.009 1 842 78 78 SER HB2 H 4.370 0.008 2 843 78 78 SER HB3 H 4.122 0.007 2 844 78 78 SER C C 175.108 0.032 1 845 78 78 SER CA C 56.396 0.067 1 846 78 78 SER CB C 66.202 0.077 1 847 78 78 SER N N 116.786 0.027 1 848 79 79 HIS H H 9.274 0.008 1 849 79 79 HIS HA H 5.415 0.010 1 850 79 79 HIS HB2 H 3.362 0.009 2 851 79 79 HIS HB3 H 2.973 0.007 2 852 79 79 HIS HD2 H 5.990 0.003 1 853 79 79 HIS C C 172.674 0.013 1 854 79 79 HIS CA C 58.053 0.075 1 855 79 79 HIS CB C 34.435 0.062 1 856 79 79 HIS CD2 C 118.241 0.044 1 857 79 79 HIS N N 117.903 0.052 1 858 80 80 PHE H H 8.803 0.007 1 859 80 80 PHE HA H 4.186 0.005 1 860 80 80 PHE HB2 H 1.842 0.007 2 861 80 80 PHE HB3 H 0.981 0.010 2 862 80 80 PHE C C 173.144 0.071 1 863 80 80 PHE CA C 56.586 0.036 1 864 80 80 PHE CB C 41.088 0.046 1 865 80 80 PHE N N 128.993 0.042 1 866 81 81 SER H H 7.107 0.005 1 867 81 81 SER HA H 5.149 0.008 1 868 81 81 SER HB2 H 3.236 0.009 2 869 81 81 SER HB3 H 3.191 0.000 2 870 81 81 SER C C 174.636 0.000 1 871 81 81 SER CA C 51.600 0.061 1 872 81 81 SER CB C 65.842 0.037 1 873 81 81 SER N N 117.753 0.028 1 874 82 82 PRO HA H 4.268 0.004 1 875 82 82 PRO HB2 H 2.468 0.017 2 876 82 82 PRO HB3 H 2.092 0.005 2 877 82 82 PRO HG2 H 2.386 0.003 2 878 82 82 PRO HG3 H 1.949 0.009 2 879 82 82 PRO HD2 H 3.634 0.012 2 880 82 82 PRO HD3 H 3.634 0.012 2 881 82 82 PRO C C 178.977 0.000 1 882 82 82 PRO CA C 63.702 0.094 1 883 82 82 PRO CB C 32.346 0.059 1 884 82 82 PRO CG C 27.190 0.070 1 885 82 82 PRO CD C 52.404 0.041 1 886 83 83 LEU H H 7.513 0.007 1 887 83 83 LEU HA H 3.806 0.003 1 888 83 83 LEU HB2 H 1.217 0.004 2 889 83 83 LEU HB3 H 0.938 0.005 2 890 83 83 LEU HG H 0.834 0.004 1 891 83 83 LEU HD1 H -0.131 0.007 1 892 83 83 LEU HD2 H 0.218 0.007 1 893 83 83 LEU C C 178.676 0.022 1 894 83 83 LEU CA C 56.689 0.043 1 895 83 83 LEU CB C 40.528 0.041 1 896 83 83 LEU CG C 26.848 0.099 1 897 83 83 LEU CD1 C 23.873 0.050 2 898 83 83 LEU CD2 C 21.297 0.065 2 899 83 83 LEU N N 119.297 0.032 1 900 84 84 THR H H 7.190 0.017 1 901 84 84 THR HA H 3.983 0.000 1 902 84 84 THR HB H 4.248 0.002 1 903 84 84 THR HG2 H 1.210 0.000 1 904 84 84 THR C C 176.477 0.020 1 905 84 84 THR CA C 63.093 0.061 1 906 84 84 THR CB C 70.202 0.040 1 907 84 84 THR CG2 C 22.047 0.000 1 908 84 84 THR N N 107.807 0.014 1 909 85 85 GLY H H 7.705 0.003 1 910 85 85 GLY HA2 H 4.137 0.006 2 911 85 85 GLY HA3 H 3.720 0.003 2 912 85 85 GLY C C 174.357 0.000 1 913 85 85 GLY CA C 45.644 0.022 1 914 85 85 GLY N N 108.038 0.037 1 915 86 86 LYS H H 7.767 0.001 1 916 86 86 LYS HA H 4.622 0.000 1 917 86 86 LYS C C 174.698 0.000 1 918 86 86 LYS CA C 54.302 0.000 1 919 86 86 LYS CB C 32.927 0.000 1 920 86 86 LYS N N 120.785 0.016 1 921 87 87 PRO HA H 4.467 0.004 1 922 87 87 PRO HB2 H 1.648 0.002 2 923 87 87 PRO HG2 H 1.981 0.000 2 924 87 87 PRO HG3 H 1.981 0.000 2 925 87 87 PRO C C 176.401 0.000 1 926 87 87 PRO CA C 62.400 0.083 1 927 87 87 PRO CB C 32.558 0.037 1 928 87 87 PRO CG C 27.645 0.072 1 929 87 87 PRO CD C 50.040 0.000 1 930 88 88 ASP H H 8.378 0.006 1 931 88 88 ASP HA H 3.293 0.004 1 932 88 88 ASP HB2 H 2.675 0.004 2 933 88 88 ASP HB3 H 2.146 0.004 2 934 88 88 ASP C C 174.169 0.077 1 935 88 88 ASP CA C 53.265 0.069 1 936 88 88 ASP CB C 38.612 0.059 1 937 88 88 ASP N N 120.132 0.049 1 938 89 89 LEU H H 7.267 0.002 1 939 89 89 LEU HA H 4.766 0.004 1 940 89 89 LEU HB2 H 1.669 0.002 2 941 89 89 LEU HB3 H 1.235 0.012 2 942 89 89 LEU HD1 H 0.959 0.000 2 943 89 89 LEU HD2 H 0.831 0.001 2 944 89 89 LEU C C 175.952 0.000 1 945 89 89 LEU CA C 51.767 0.013 1 946 89 89 LEU CB C 45.450 0.030 1 947 89 89 LEU N N 127.936 0.020 1 948 90 90 PRO HA H 3.856 0.008 1 949 90 90 PRO HB2 H 2.161 0.001 2 950 90 90 PRO HB3 H 1.844 0.003 2 951 90 90 PRO HD3 H 3.570 0.000 2 952 90 90 PRO C C 179.063 0.000 1 953 90 90 PRO CA C 65.817 0.044 1 954 90 90 PRO CB C 31.959 0.150 1 955 90 90 PRO CG C 27.144 0.000 1 956 90 90 PRO CD C 50.138 0.046 1 957 91 91 GLU H H 9.394 0.002 1 958 91 91 GLU HA H 4.282 0.002 1 959 91 91 GLU HB2 H 2.077 0.000 2 960 91 91 GLU HB3 H 2.077 0.000 2 961 91 91 GLU C C 176.588 0.014 1 962 91 91 GLU CA C 58.161 0.025 1 963 91 91 GLU CB C 28.569 0.009 1 964 91 91 GLU CG C 35.460 0.000 1 965 91 91 GLU N N 115.497 0.033 1 966 92 92 ASN H H 8.447 0.003 1 967 92 92 ASN HA H 5.205 0.006 1 968 92 92 ASN HB2 H 3.253 0.007 2 969 92 92 ASN HB3 H 2.919 0.003 2 970 92 92 ASN C C 174.793 0.029 1 971 92 92 ASN CA C 52.753 0.037 1 972 92 92 ASN CB C 39.240 0.048 1 973 92 92 ASN N N 116.626 0.017 1 974 93 93 TYR H H 7.752 0.007 1 975 93 93 TYR HA H 5.062 0.002 1 976 93 93 TYR HB2 H 3.311 0.000 2 977 93 93 TYR HB3 H 2.732 0.012 2 978 93 93 TYR HD1 H 7.271 0.010 3 979 93 93 TYR HD2 H 7.271 0.010 3 980 93 93 TYR HE1 H 6.449 0.003 3 981 93 93 TYR HE2 H 6.449 0.003 3 982 93 93 TYR C C 176.772 0.013 1 983 93 93 TYR CA C 58.323 0.057 1 984 93 93 TYR CB C 38.940 0.047 1 985 93 93 TYR CD1 C 132.761 0.020 3 986 93 93 TYR CE1 C 118.897 0.036 3 987 93 93 TYR N N 122.121 0.024 1 988 94 94 HIS H H 9.198 0.005 1 989 94 94 HIS HA H 5.040 0.012 1 990 94 94 HIS HB2 H 3.343 0.007 2 991 94 94 HIS HB3 H 3.343 0.007 2 992 94 94 HIS HD2 H 7.412 0.013 1 993 94 94 HIS HE1 H 8.398 0.004 1 994 94 94 HIS C C 174.520 0.001 1 995 94 94 HIS CA C 53.849 0.023 1 996 94 94 HIS CB C 32.149 0.072 1 997 94 94 HIS CD2 C 122.474 0.060 1 998 94 94 HIS CE1 C 137.563 0.078 1 999 94 94 HIS N N 119.463 0.050 1 1000 95 95 VAL H H 9.583 0.004 1 1001 95 95 VAL HA H 4.425 0.005 1 1002 95 95 VAL HB H 2.042 0.007 1 1003 95 95 VAL HG1 H 0.885 0.006 2 1004 95 95 VAL HG2 H 0.614 0.004 2 1005 95 95 VAL C C 176.546 0.007 1 1006 95 95 VAL CA C 63.739 0.062 1 1007 95 95 VAL CB C 31.824 0.148 1 1008 95 95 VAL CG1 C 21.862 0.021 2 1009 95 95 VAL CG2 C 21.680 0.010 2 1010 95 95 VAL N N 123.524 0.015 1 1011 96 96 VAL H H 9.433 0.003 1 1012 96 96 VAL HA H 4.753 0.006 1 1013 96 96 VAL HB H 1.102 0.005 1 1014 96 96 VAL HG1 H 0.144 0.004 1 1015 96 96 VAL HG2 H 0.753 0.000 1 1016 96 96 VAL C C 174.557 0.039 1 1017 96 96 VAL CA C 60.936 0.060 1 1018 96 96 VAL CB C 32.535 0.050 1 1019 96 96 VAL CG1 C 19.774 0.043 2 1020 96 96 VAL CG2 C 21.495 0.000 2 1021 96 96 VAL N N 134.616 0.019 1 1022 97 97 THR H H 8.832 0.006 1 1023 97 97 THR HA H 4.582 0.010 1 1024 97 97 THR HB H 4.021 0.005 1 1025 97 97 THR HG2 H 1.024 0.000 1 1026 97 97 THR C C 173.629 0.031 1 1027 97 97 THR CA C 62.375 0.069 1 1028 97 97 THR CB C 69.452 0.065 1 1029 97 97 THR CG2 C 21.472 0.000 1 1030 97 97 THR N N 122.181 0.042 1 1031 98 98 ILE H H 9.547 0.004 1 1032 98 98 ILE HA H 4.986 0.006 1 1033 98 98 ILE HB H 1.907 0.004 1 1034 98 98 ILE HG12 H 1.416 0.001 2 1035 98 98 ILE HG13 H 1.416 0.001 2 1036 98 98 ILE HG2 H 0.678 0.007 1 1037 98 98 ILE HD1 H 0.823 0.007 1 1038 98 98 ILE C C 174.782 0.015 1 1039 98 98 ILE CA C 60.784 0.020 1 1040 98 98 ILE CB C 39.708 0.064 1 1041 98 98 ILE CG1 C 27.992 0.053 1 1042 98 98 ILE CG2 C 18.310 0.032 1 1043 98 98 ILE CD1 C 14.410 0.073 1 1044 98 98 ILE N N 129.776 0.029 1 1045 99 99 THR H H 9.136 0.003 1 1046 99 99 THR HA H 5.199 0.008 1 1047 99 99 THR HB H 4.040 0.005 1 1048 99 99 THR HG2 H 1.101 0.009 1 1049 99 99 THR C C 174.732 0.020 1 1050 99 99 THR CA C 60.602 0.105 1 1051 99 99 THR CB C 70.680 0.137 1 1052 99 99 THR CG2 C 21.319 0.168 1 1053 99 99 THR N N 119.943 0.019 1 1054 100 100 LEU H H 8.639 0.003 1 1055 100 100 LEU HA H 5.258 0.009 1 1056 100 100 LEU HB2 H 1.693 0.000 2 1057 100 100 LEU HB3 H 1.207 0.005 2 1058 100 100 LEU HG H 1.582 0.004 1 1059 100 100 LEU HD1 H 0.896 0.001 1 1060 100 100 LEU HD2 H 0.833 0.002 1 1061 100 100 LEU C C 176.691 0.016 1 1062 100 100 LEU CA C 54.350 0.041 1 1063 100 100 LEU CB C 44.187 0.052 1 1064 100 100 LEU CG C 28.959 0.000 1 1065 100 100 LEU CD1 C 25.790 0.096 2 1066 100 100 LEU CD2 C 27.004 0.092 2 1067 100 100 LEU N N 125.131 0.019 1 1068 101 101 THR H H 8.778 0.003 1 1069 101 101 THR HA H 4.425 0.006 1 1070 101 101 THR HB H 3.921 0.007 1 1071 101 101 THR HG2 H 1.114 0.007 1 1072 101 101 THR C C 173.467 0.041 1 1073 101 101 THR CA C 61.930 0.086 1 1074 101 101 THR CB C 71.370 0.059 1 1075 101 101 THR CG2 C 20.945 0.111 1 1076 101 101 THR N N 118.060 0.020 1 1077 102 102 ALA H H 9.228 0.005 1 1078 102 102 ALA HA H 4.386 0.003 1 1079 102 102 ALA HB H 1.448 0.004 1 1080 102 102 ALA C C 176.517 0.020 1 1081 102 102 ALA CA C 53.486 0.065 1 1082 102 102 ALA CB C 18.493 0.046 1 1083 102 102 ALA N N 130.832 0.026 1 1084 103 103 LEU H H 8.289 0.006 1 1085 103 103 LEU HA H 4.657 0.013 1 1086 103 103 LEU HB2 H 1.638 0.000 2 1087 103 103 LEU HB3 H 1.638 0.000 2 1088 103 103 LEU HG H 0.847 0.009 1 1089 103 103 LEU HD1 H 0.768 0.009 2 1090 103 103 LEU C C 177.611 0.025 1 1091 103 103 LEU CA C 52.861 0.031 1 1092 103 103 LEU CB C 43.077 0.050 1 1093 103 103 LEU CG C 26.533 0.077 1 1094 103 103 LEU CD1 C 21.717 0.056 2 1095 103 103 LEU N N 124.885 0.017 1 1096 104 104 LYS H H 8.334 0.002 1 1097 104 104 LYS HA H 3.983 0.002 1 1098 104 104 LYS HB2 H 1.799 0.000 2 1099 104 104 LYS HB3 H 1.799 0.000 2 1100 104 104 LYS HG2 H 1.451 0.000 2 1101 104 104 LYS HG3 H 1.451 0.000 2 1102 104 104 LYS HD2 H 1.665 0.004 2 1103 104 104 LYS HD3 H 1.665 0.004 2 1104 104 104 LYS HE2 H 2.966 0.001 2 1105 104 104 LYS HE3 H 2.966 0.001 2 1106 104 104 LYS C C 178.360 0.047 1 1107 104 104 LYS CA C 59.592 0.045 1 1108 104 104 LYS CB C 31.799 0.012 1 1109 104 104 LYS CG C 24.876 0.002 1 1110 104 104 LYS CD C 28.919 0.069 1 1111 104 104 LYS CE C 42.071 0.086 1 1112 104 104 LYS N N 120.603 0.021 1 1113 105 105 LYS H H 7.391 0.003 1 1114 105 105 LYS HA H 4.353 0.003 1 1115 105 105 LYS HB2 H 1.653 0.004 2 1116 105 105 LYS HB3 H 1.653 0.004 2 1117 105 105 LYS HG2 H 1.257 0.000 2 1118 105 105 LYS HG3 H 1.257 0.000 2 1119 105 105 LYS HD2 H 1.608 0.003 2 1120 105 105 LYS HD3 H 1.608 0.003 2 1121 105 105 LYS HE2 H 2.893 0.003 2 1122 105 105 LYS HE3 H 2.893 0.003 2 1123 105 105 LYS C C 175.422 0.023 1 1124 105 105 LYS CA C 55.870 0.027 1 1125 105 105 LYS CB C 33.833 0.050 1 1126 105 105 LYS CG C 24.479 0.034 1 1127 105 105 LYS CD C 29.018 0.046 1 1128 105 105 LYS CE C 42.072 0.021 1 1129 105 105 LYS N N 115.264 0.021 1 1130 106 106 GLY H H 7.861 0.002 1 1131 106 106 GLY HA2 H 4.048 0.000 2 1132 106 106 GLY HA3 H 4.048 0.000 2 1133 106 106 GLY C C 172.263 0.068 1 1134 106 106 GLY CA C 44.587 0.009 1 1135 106 106 GLY N N 110.795 0.020 1 1136 107 107 VAL H H 8.795 0.001 1 1137 107 107 VAL HA H 4.561 0.005 1 1138 107 107 VAL HB H 1.971 0.006 1 1139 107 107 VAL HG1 H 0.778 0.003 2 1140 107 107 VAL HG2 H 0.997 0.000 2 1141 107 107 VAL C C 175.089 0.022 1 1142 107 107 VAL CA C 61.064 0.025 1 1143 107 107 VAL CB C 35.937 0.015 1 1144 107 107 VAL CG1 C 21.849 0.040 2 1145 107 107 VAL N N 119.159 0.020 1 1146 108 108 GLU H H 9.327 0.003 1 1147 108 108 GLU HA H 4.862 0.000 1 1148 108 108 GLU HB2 H 2.049 0.000 2 1149 108 108 GLU HB3 H 2.049 0.000 2 1150 108 108 GLU C C 175.370 0.061 1 1151 108 108 GLU CA C 55.699 0.011 1 1152 108 108 GLU CB C 32.241 0.007 1 1153 108 108 GLU CG C 37.734 0.000 1 1154 108 108 GLU N N 128.205 0.023 1 1155 109 109 VAL H H 9.129 0.002 1 1156 109 109 VAL HA H 4.657 0.009 1 1157 109 109 VAL HB H 1.878 0.011 1 1158 109 109 VAL HG1 H 0.630 0.000 2 1159 109 109 VAL C C 174.216 0.000 1 1160 109 109 VAL CA C 61.205 0.018 1 1161 109 109 VAL CB C 33.023 0.072 1 1162 109 109 VAL CG1 C 21.474 0.092 2 1163 109 109 VAL N N 129.938 0.032 1 1164 110 110 GLU H H 8.676 0.003 1 1165 110 110 GLU HA H 4.964 0.008 1 1166 110 110 GLU HB2 H 2.061 0.007 2 1167 110 110 GLU HB3 H 1.715 0.005 2 1168 110 110 GLU HG2 H 1.999 0.011 2 1169 110 110 GLU HG3 H 1.999 0.011 2 1170 110 110 GLU C C 173.701 0.022 1 1171 110 110 GLU CA C 54.438 0.061 1 1172 110 110 GLU CB C 32.762 0.115 1 1173 110 110 GLU CG C 37.108 0.029 1 1174 110 110 GLU N N 126.734 0.017 1 1175 111 111 LEU H H 9.110 0.006 1 1176 111 111 LEU HA H 5.484 0.005 1 1177 111 111 LEU HB2 H 1.276 0.002 2 1178 111 111 LEU HB3 H 1.075 0.013 2 1179 111 111 LEU HG H 0.938 0.001 1 1180 111 111 LEU HD1 H -0.088 0.009 1 1181 111 111 LEU HD2 H -0.447 0.008 1 1182 111 111 LEU C C 175.879 0.010 1 1183 111 111 LEU CA C 53.755 0.044 1 1184 111 111 LEU CB C 46.252 0.027 1 1185 111 111 LEU CG C 27.354 0.000 1 1186 111 111 LEU CD1 C 27.401 0.015 2 1187 111 111 LEU CD2 C 22.113 0.033 2 1188 111 111 LEU N N 130.950 0.035 1 1189 112 112 THR H H 8.950 0.002 1 1190 112 112 THR HA H 5.519 0.014 1 1191 112 112 THR HB H 3.984 0.005 1 1192 112 112 THR HG2 H 1.076 0.000 1 1193 112 112 THR C C 174.046 0.030 1 1194 112 112 THR CA C 58.822 0.041 1 1195 112 112 THR CB C 72.132 0.114 1 1196 112 112 THR CG2 C 21.522 0.000 1 1197 112 112 THR N N 115.459 0.024 1 1198 113 113 GLN H H 8.885 0.006 1 1199 113 113 GLN HA H 5.376 0.004 1 1200 113 113 GLN HB2 H 1.784 0.003 2 1201 113 113 GLN HB3 H 1.784 0.003 2 1202 113 113 GLN HG2 H 2.324 0.008 2 1203 113 113 GLN HG3 H 2.076 0.000 2 1204 113 113 GLN HE21 H 7.401 0.001 2 1205 113 113 GLN HE22 H 6.577 0.002 2 1206 113 113 GLN C C 175.760 0.047 1 1207 113 113 GLN CA C 54.910 0.042 1 1208 113 113 GLN CB C 32.395 0.015 1 1209 113 113 GLN CG C 34.624 0.058 1 1210 113 113 GLN N N 121.021 0.022 1 1211 113 113 GLN NE2 N 112.992 0.082 1 1212 114 114 ASP H H 8.416 0.002 1 1213 114 114 ASP HA H 4.834 0.005 1 1214 114 114 ASP HB2 H 3.286 0.004 2 1215 114 114 ASP HB3 H 2.615 0.002 2 1216 114 114 ASP C C 175.645 0.030 1 1217 114 114 ASP CA C 52.858 0.023 1 1218 114 114 ASP CB C 42.279 0.057 1 1219 114 114 ASP N N 130.828 0.024 1 1220 115 115 ASN H H 8.634 0.002 1 1221 115 115 ASN HA H 4.293 0.004 1 1222 115 115 ASN HB2 H 3.310 0.004 2 1223 115 115 ASN HB3 H 2.627 0.002 2 1224 115 115 ASN HD21 H 7.184 0.001 2 1225 115 115 ASN HD22 H 6.718 0.002 2 1226 115 115 ASN C C 174.440 0.060 1 1227 115 115 ASN CA C 53.746 0.020 1 1228 115 115 ASN CB C 37.218 0.063 1 1229 115 115 ASN N N 111.040 0.030 1 1230 115 115 ASN ND2 N 109.255 0.001 1 1231 116 116 ASN H H 8.017 0.005 1 1232 116 116 ASN HA H 5.105 0.006 1 1233 116 116 ASN HB2 H 2.813 0.009 2 1234 116 116 ASN HB3 H 2.203 0.004 2 1235 116 116 ASN HD21 H 7.685 0.011 2 1236 116 116 ASN HD22 H 5.841 0.003 2 1237 116 116 ASN C C 175.411 0.043 1 1238 116 116 ASN CA C 52.816 0.079 1 1239 116 116 ASN CB C 39.703 0.042 1 1240 116 116 ASN N N 114.579 0.016 1 1241 116 116 ASN ND2 N 113.741 0.012 1 1242 117 117 GLU H H 9.385 0.003 1 1243 117 117 GLU HA H 4.175 0.007 1 1244 117 117 GLU HB2 H 2.163 0.002 2 1245 117 117 GLU HB3 H 2.163 0.002 2 1246 117 117 GLU HG2 H 2.384 0.000 2 1247 117 117 GLU HG3 H 2.384 0.000 2 1248 117 117 GLU C C 176.521 0.035 1 1249 117 117 GLU CA C 59.153 0.029 1 1250 117 117 GLU CB C 31.370 0.039 1 1251 117 117 GLU CG C 36.694 0.094 1 1252 117 117 GLU N N 123.290 0.021 1 1253 118 118 THR H H 7.112 0.003 1 1254 118 118 THR HA H 4.718 0.012 1 1255 118 118 THR HG2 H 1.246 0.003 1 1256 118 118 THR C C 175.154 0.042 1 1257 118 118 THR CA C 58.560 0.055 1 1258 118 118 THR CB C 73.770 0.089 1 1259 118 118 THR CG2 C 21.950 0.072 1 1260 118 118 THR N N 103.186 0.018 1 1261 119 119 GLU H H 9.312 0.002 1 1262 119 119 GLU HA H 4.051 0.008 1 1263 119 119 GLU HB2 H 2.061 0.000 2 1264 119 119 GLU HB3 H 2.061 0.000 2 1265 119 119 GLU HG2 H 2.325 0.001 2 1266 119 119 GLU HG3 H 2.325 0.001 2 1267 119 119 GLU C C 178.392 0.007 1 1268 119 119 GLU CA C 59.562 0.049 1 1269 119 119 GLU CB C 29.409 0.023 1 1270 119 119 GLU CG C 37.038 0.074 1 1271 119 119 GLU N N 123.167 0.043 1 1272 120 120 LYS H H 8.104 0.004 1 1273 120 120 LYS HA H 3.971 0.004 1 1274 120 120 LYS C C 179.466 0.009 1 1275 120 120 LYS CA C 59.795 0.051 1 1276 120 120 LYS CB C 32.363 0.047 1 1277 120 120 LYS N N 119.748 0.023 1 1278 121 121 GLU H H 7.847 0.002 1 1279 121 121 GLU HA H 4.112 0.000 1 1280 121 121 GLU HB2 H 2.202 0.001 2 1281 121 121 GLU HB3 H 2.202 0.001 2 1282 121 121 GLU C C 179.377 0.029 1 1283 121 121 GLU CA C 59.610 0.002 1 1284 121 121 GLU CB C 30.269 0.030 1 1285 121 121 GLU CG C 36.816 0.000 1 1286 121 121 GLU N N 120.125 0.023 1 1287 122 122 GLN H H 8.314 0.002 1 1288 122 122 GLN HA H 3.651 0.003 1 1289 122 122 GLN HB2 H 2.644 0.004 2 1290 122 122 GLN HB3 H 1.703 0.000 2 1291 122 122 GLN HG2 H 2.050 0.000 2 1292 122 122 GLN HG3 H 2.050 0.000 2 1293 122 122 GLN C C 177.676 0.015 1 1294 122 122 GLN CA C 59.794 0.049 1 1295 122 122 GLN CB C 28.656 0.047 1 1296 122 122 GLN CG C 32.191 0.095 1 1297 122 122 GLN N N 121.528 0.030 1 1298 123 123 LYS H H 8.579 0.002 1 1299 123 123 LYS HA H 4.063 0.008 1 1300 123 123 LYS HB2 H 1.923 0.008 2 1301 123 123 LYS HB3 H 1.923 0.008 2 1302 123 123 LYS HG2 H 1.528 0.000 2 1303 123 123 LYS HG3 H 1.528 0.000 2 1304 123 123 LYS HD2 H 1.657 0.000 2 1305 123 123 LYS HD3 H 1.657 0.000 2 1306 123 123 LYS C C 179.082 0.007 1 1307 123 123 LYS CA C 58.650 0.027 1 1308 123 123 LYS CB C 31.615 0.056 1 1309 123 123 LYS CG C 24.846 0.042 1 1310 123 123 LYS CD C 27.992 0.006 1 1311 123 123 LYS CE C 42.337 0.000 1 1312 123 123 LYS N N 118.895 0.022 1 1313 124 124 HIS H H 8.223 0.007 1 1314 124 124 HIS HA H 4.383 0.005 1 1315 124 124 HIS HB2 H 3.204 0.004 2 1316 124 124 HIS HB3 H 3.204 0.004 2 1317 124 124 HIS HD2 H 7.055 0.001 1 1318 124 124 HIS C C 178.144 0.004 1 1319 124 124 HIS CA C 59.244 0.045 1 1320 124 124 HIS CB C 29.433 0.025 1 1321 124 124 HIS CD2 C 120.640 0.044 1 1322 124 124 HIS N N 119.152 0.042 1 1323 125 125 SER H H 8.354 0.002 1 1324 125 125 SER HA H 4.085 0.004 1 1325 125 125 SER HB2 H 3.779 0.002 2 1326 125 125 SER HB3 H 3.779 0.002 2 1327 125 125 SER C C 176.323 0.002 1 1328 125 125 SER CA C 61.914 0.000 1 1329 125 125 SER CB C 62.679 0.000 1 1330 125 125 SER N N 115.513 0.026 1 1331 126 126 GLU H H 8.404 0.004 1 1332 126 126 GLU HA H 3.746 0.003 1 1333 126 126 GLU HB2 H 2.297 0.000 2 1334 126 126 GLU HB3 H 1.978 0.000 2 1335 126 126 GLU HG2 H 2.697 0.000 2 1336 126 126 GLU HG3 H 2.100 0.000 2 1337 126 126 GLU C C 178.371 0.020 1 1338 126 126 GLU CA C 60.717 0.047 1 1339 126 126 GLU CB C 29.190 0.014 1 1340 126 126 GLU CG C 38.210 0.069 1 1341 126 126 GLU N N 121.335 0.032 1 1342 127 127 ASP H H 8.343 0.001 1 1343 127 127 ASP HA H 4.420 0.002 1 1344 127 127 ASP HB2 H 2.728 0.000 2 1345 127 127 ASP HB3 H 2.728 0.000 2 1346 127 127 ASP C C 179.329 0.001 1 1347 127 127 ASP CA C 57.652 0.027 1 1348 127 127 ASP CB C 40.305 0.038 1 1349 127 127 ASP N N 119.241 0.024 1 1350 128 128 ASN H H 7.960 0.003 1 1351 128 128 ASN HA H 4.248 0.002 1 1352 128 128 ASN HB2 H 2.428 0.008 2 1353 128 128 ASN HB3 H 2.298 0.005 2 1354 128 128 ASN HD21 H 6.521 0.001 2 1355 128 128 ASN HD22 H 6.041 0.000 2 1356 128 128 ASN C C 178.920 0.028 1 1357 128 128 ASN CA C 56.280 0.013 1 1358 128 128 ASN CB C 38.164 0.035 1 1359 128 128 ASN N N 119.123 0.020 1 1360 128 128 ASN ND2 N 110.641 0.021 1 1361 129 129 TRP H H 8.709 0.006 1 1362 129 129 TRP HA H 4.759 0.003 1 1363 129 129 TRP HB2 H 3.083 0.000 2 1364 129 129 TRP HB3 H 3.083 0.000 2 1365 129 129 TRP HD1 H 6.670 0.005 1 1366 129 129 TRP HE1 H 10.164 0.008 1 1367 129 129 TRP HZ2 H 6.979 0.000 1 1368 129 129 TRP C C 179.077 0.022 1 1369 129 129 TRP CA C 59.905 0.028 1 1370 129 129 TRP CB C 30.687 0.016 1 1371 129 129 TRP CD1 C 127.756 0.025 1 1372 129 129 TRP CZ2 C 114.693 0.044 1 1373 129 129 TRP N N 120.397 0.025 1 1374 129 129 TRP NE1 N 127.397 0.001 1 1375 130 130 ASN H H 9.205 0.003 1 1376 130 130 ASN HA H 4.533 0.006 1 1377 130 130 ASN HB2 H 3.088 0.004 2 1378 130 130 ASN HB3 H 2.897 0.003 2 1379 130 130 ASN HD21 H 7.697 0.001 2 1380 130 130 ASN HD22 H 7.018 0.001 2 1381 130 130 ASN C C 178.506 0.008 1 1382 130 130 ASN CA C 57.274 0.020 1 1383 130 130 ASN CB C 38.826 0.036 1 1384 130 130 ASN N N 119.917 0.043 1 1385 130 130 ASN ND2 N 114.169 0.074 1 1386 131 131 THR H H 7.997 0.002 1 1387 131 131 THR HA H 4.025 0.003 1 1388 131 131 THR HB H 4.407 0.005 1 1389 131 131 THR HG2 H 1.325 0.001 1 1390 131 131 THR C C 177.544 0.020 1 1391 131 131 THR CA C 67.032 0.092 1 1392 131 131 THR CB C 68.736 0.124 1 1393 131 131 THR CG2 C 22.211 0.000 1 1394 131 131 THR N N 116.580 0.015 1 1395 132 132 MET H H 7.757 0.007 1 1396 132 132 MET HA H 4.316 0.008 1 1397 132 132 MET HB2 H 2.395 0.006 2 1398 132 132 MET HB3 H 2.395 0.006 2 1399 132 132 MET HG2 H 2.878 0.001 2 1400 132 132 MET HG3 H 2.623 0.005 2 1401 132 132 MET C C 178.442 0.054 1 1402 132 132 MET CA C 60.044 0.027 1 1403 132 132 MET CB C 33.126 0.067 1 1404 132 132 MET N N 123.080 0.035 1 1405 133 133 LEU H H 8.766 0.005 1 1406 133 133 LEU HA H 4.003 0.009 1 1407 133 133 LEU HB2 H 1.367 0.002 2 1408 133 133 LEU HB3 H 2.086 0.001 2 1409 133 133 LEU HG H 0.745 0.008 1 1410 133 133 LEU HD2 H 0.698 0.003 2 1411 133 133 LEU C C 179.501 0.012 1 1412 133 133 LEU CA C 58.046 0.028 1 1413 133 133 LEU CB C 41.064 0.025 1 1414 133 133 LEU CG C 25.595 0.089 1 1415 133 133 LEU CD2 C 22.529 0.080 2 1416 133 133 LEU N N 119.024 0.032 1 1417 134 134 GLU H H 8.543 0.006 1 1418 134 134 GLU HA H 4.130 0.000 1 1419 134 134 GLU HB2 H 2.145 0.000 2 1420 134 134 GLU HB3 H 2.145 0.000 2 1421 134 134 GLU HG2 H 2.370 0.000 2 1422 134 134 GLU HG3 H 2.370 0.000 2 1423 134 134 GLU C C 179.956 0.046 1 1424 134 134 GLU CA C 59.458 0.022 1 1425 134 134 GLU CB C 29.365 0.018 1 1426 134 134 GLU CG C 36.519 0.000 1 1427 134 134 GLU N N 119.901 0.033 1 1428 135 135 GLY H H 7.978 0.002 1 1429 135 135 GLY HA2 H 4.200 0.002 2 1430 135 135 GLY HA3 H 4.039 0.000 2 1431 135 135 GLY C C 177.073 0.000 1 1432 135 135 GLY CA C 47.349 0.027 1 1433 135 135 GLY N N 108.276 0.021 1 1434 136 136 LEU H H 8.305 0.003 1 1435 136 136 LEU HA H 3.347 0.004 1 1436 136 136 LEU HB2 H 1.855 0.004 2 1437 136 136 LEU HB3 H 0.807 0.008 2 1438 136 136 LEU HG H 0.558 0.011 1 1439 136 136 LEU HD1 H 0.317 0.004 1 1440 136 136 LEU C C 177.493 0.008 1 1441 136 136 LEU CA C 58.441 0.046 1 1442 136 136 LEU CB C 41.492 0.028 1 1443 136 136 LEU CG C 25.576 0.014 1 1444 136 136 LEU CD1 C 23.294 0.011 2 1445 136 136 LEU N N 126.714 0.030 1 1446 137 137 LYS H H 8.401 0.002 1 1447 137 137 LYS HA H 3.644 0.001 1 1448 137 137 LYS HB2 H 2.048 0.012 2 1449 137 137 LYS HB3 H 1.635 0.009 2 1450 137 137 LYS C C 177.718 0.000 1 1451 137 137 LYS CA C 60.289 0.029 1 1452 137 137 LYS CB C 33.498 0.024 1 1453 137 137 LYS CG C 24.473 0.000 1 1454 137 137 LYS N N 119.497 0.036 1 1455 138 138 LYS H H 8.256 0.002 1 1456 138 138 LYS HA H 4.041 0.003 1 1457 138 138 LYS HB2 H 1.943 0.000 2 1458 138 138 LYS HB3 H 1.943 0.000 2 1459 138 138 LYS HG2 H 1.640 0.000 2 1460 138 138 LYS HG3 H 1.640 0.000 2 1461 138 138 LYS HD2 H 1.764 0.000 2 1462 138 138 LYS HD3 H 1.764 0.000 2 1463 138 138 LYS HE2 H 3.032 0.000 2 1464 138 138 LYS HE3 H 3.032 0.000 2 1465 138 138 LYS C C 179.581 0.018 1 1466 138 138 LYS CA C 59.501 0.030 1 1467 138 138 LYS CB C 32.755 0.045 1 1468 138 138 LYS CG C 25.301 0.013 1 1469 138 138 LYS CD C 29.366 0.033 1 1470 138 138 LYS CE C 42.190 0.074 1 1471 138 138 LYS N N 117.010 0.042 1 1472 139 139 PHE H H 8.086 0.003 1 1473 139 139 PHE HA H 4.223 0.002 1 1474 139 139 PHE HB2 H 3.341 0.003 2 1475 139 139 PHE HB3 H 3.077 0.001 2 1476 139 139 PHE HD1 H 7.115 0.004 3 1477 139 139 PHE HD2 H 7.115 0.004 3 1478 139 139 PHE C C 178.339 0.069 1 1479 139 139 PHE CA C 61.492 0.012 1 1480 139 139 PHE CB C 39.389 0.037 1 1481 139 139 PHE CD1 C 131.425 0.066 3 1482 139 139 PHE N N 118.693 0.039 1 1483 140 140 LEU H H 8.229 0.003 1 1484 140 140 LEU HA H 3.806 0.004 1 1485 140 140 LEU HB2 H 1.754 0.007 2 1486 140 140 LEU HB3 H 1.041 0.006 2 1487 140 140 LEU HG H 0.779 0.000 1 1488 140 140 LEU HD1 H 0.824 0.000 2 1489 140 140 LEU C C 179.616 0.012 1 1490 140 140 LEU CA C 56.947 0.061 1 1491 140 140 LEU CB C 42.925 0.034 1 1492 140 140 LEU CG C 28.098 0.080 1 1493 140 140 LEU CD1 C 23.200 0.014 2 1494 140 140 LEU N N 117.523 0.045 1 1495 141 141 GLU H H 8.463 0.003 1 1496 141 141 GLU HA H 4.058 0.007 1 1497 141 141 GLU HB2 H 2.017 0.003 2 1498 141 141 GLU HB3 H 2.017 0.003 2 1499 141 141 GLU HG2 H 2.661 0.003 2 1500 141 141 GLU HG3 H 2.138 0.000 2 1501 141 141 GLU C C 178.217 0.060 1 1502 141 141 GLU CA C 58.483 0.040 1 1503 141 141 GLU CB C 29.153 0.036 1 1504 141 141 GLU CG C 37.835 0.047 1 1505 141 141 GLU N N 116.565 0.025 1 1506 142 142 ASN H H 7.694 0.005 1 1507 142 142 ASN HA H 4.627 0.005 1 1508 142 142 ASN HB2 H 2.824 0.004 2 1509 142 142 ASN HB3 H 2.824 0.004 2 1510 142 142 ASN C C 176.157 0.016 1 1511 142 142 ASN CA C 54.536 0.031 1 1512 142 142 ASN CB C 38.909 0.032 1 1513 142 142 ASN N N 117.126 0.025 1 1514 143 143 LYS H H 7.804 0.001 1 1515 143 143 LYS HA H 4.154 0.002 1 1516 143 143 LYS HB2 H 1.733 0.002 2 1517 143 143 LYS HB3 H 1.733 0.002 2 1518 143 143 LYS HG2 H 1.282 0.006 2 1519 143 143 LYS HG3 H 1.282 0.006 2 1520 143 143 LYS HD2 H 1.539 0.002 2 1521 143 143 LYS HD3 H 1.539 0.002 2 1522 143 143 LYS HE2 H 2.847 0.004 2 1523 143 143 LYS HE3 H 2.847 0.004 2 1524 143 143 LYS C C 177.668 0.019 1 1525 143 143 LYS CA C 57.009 0.022 1 1526 143 143 LYS CB C 32.234 0.091 1 1527 143 143 LYS CG C 24.373 0.066 1 1528 143 143 LYS CD C 28.698 0.052 1 1529 143 143 LYS CE C 42.243 0.033 1 1530 143 143 LYS N N 120.331 0.025 1 1531 144 144 VAL H H 7.850 0.001 1 1532 144 144 VAL HA H 4.016 0.003 1 1533 144 144 VAL HB H 2.109 0.004 1 1534 144 144 VAL HG1 H 0.982 0.000 2 1535 144 144 VAL HG2 H 0.929 0.004 2 1536 144 144 VAL C C 177.202 0.029 1 1537 144 144 VAL CA C 63.345 0.068 1 1538 144 144 VAL CB C 32.464 0.071 1 1539 144 144 VAL CG2 C 21.256 0.000 2 1540 144 144 VAL N N 119.324 0.039 1 1541 145 145 SER H H 8.211 0.002 1 1542 145 145 SER HA H 4.403 0.001 1 1543 145 145 SER HB2 H 3.893 0.003 2 1544 145 145 SER HB3 H 3.893 0.003 2 1545 145 145 SER C C 175.185 0.021 1 1546 145 145 SER CA C 59.016 0.038 1 1547 145 145 SER CB C 63.743 0.046 1 1548 145 145 SER N N 118.568 0.025 1 1549 146 146 ALA H H 8.219 0.002 1 1550 146 146 ALA HA H 4.264 0.004 1 1551 146 146 ALA HB H 1.394 0.003 1 1552 146 146 ALA C C 178.369 0.024 1 1553 146 146 ALA CA C 53.120 0.058 1 1554 146 146 ALA CB C 19.059 0.046 1 1555 146 146 ALA N N 125.450 0.014 1 stop_ save_ save_NH_Phage _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $Phage stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 5 LEU N 5 LEU H -10.5334 ? ? . . 1.5 DNH 6 ILE N 6 ILE H 4.5578 ? ? . . 1.5 DNH 7 ALA N 7 ALA H -10.679 ? ? . . 1.5 DNH 8 GLN N 8 GLN H -3.3186 ? ? . . 1.5 DNH 10 LYS N 10 LYS H -5.66590000000001 ? ? . . 1.5 DNH 12 VAL N 12 VAL H -4.3754 ? ? . . 1.5 DNH 13 ILE N 13 ILE H 2.1729 ? ? . . 1.5 DNH 14 ASN N 14 ASN H -4.6276 ? ? . . 1.5 DNH 17 ILE N 17 ILE H -12.968 ? ? . . 1.5 DNH 18 GLU N 18 GLU H -18.22 ? ? . . 1.5 DNH 20 VAL N 20 VAL H -15.6028 ? ? . . 1.5 DNH 21 TRP N 21 TRP H -18.9441 ? ? . . 1.5 DNH 22 GLU N 22 GLU H -20.9008 ? ? . . 1.5 DNH 23 ALA N 23 ALA H -17.9732 ? ? . . 1.5 DNH 24 LEU N 24 LEU H -14.2926 ? ? . . 1.5 DNH 25 VAL N 25 VAL H -16.0537 ? ? . . 1.5 DNH 29 ILE N 29 ILE H 2.5526 ? ? . . 1.5 DNH 37 THR N 37 THR H -13.7724 ? ? . . 1.5 DNH 38 THR N 38 THR H -11.3447 ? ? . . 1.5 DNH 40 VAL N 40 VAL H 10.0095 ? ? . . 1.5 DNH 41 SER N 41 SER H 15.3477 ? ? . . 1.5 DNH 43 TRP N 43 TRP H -12.758 ? ? . . 1.5 DNH 44 LYS N 44 LYS H -13.6726 ? ? . . 1.5 DNH 45 GLU N 45 GLU H -12.4965 ? ? . . 1.5 DNH 47 SER N 47 SER H -20.678 ? ? . . 1.5 DNH 49 ILE N 49 ILE H 14.5135 ? ? . . 1.5 DNH 50 VAL N 50 VAL H 9.79170000000001 ? ? . . 1.5 DNH 51 TRP N 51 TRP H 4.2149 ? ? . . 1.5 DNH 52 LYS N 52 LYS H -3.4432 ? ? . . 1.5 DNH 54 GLU N 54 GLU H -16.9453 ? ? . . 1.5 DNH 55 TRP N 55 TRP H -15.2455 ? ? . . 1.5 DNH 56 LYS N 56 LYS H -16.9028 ? ? . . 1.5 DNH 57 GLY N 57 GLY H -15.8691 ? ? . . 1.5 DNH 58 LYS N 58 LYS H 0.356300000000005 ? ? . . 1.5 DNH 59 ALA N 59 ALA H -6.2624 ? ? . . 1.5 DNH 60 TYR N 60 TYR H -4.7834 ? ? . . 1.5 DNH 61 GLU N 61 GLU H -0.512600000000006 ? ? . . 1.5 DNH 62 ASP N 62 ASP H 11.5205 ? ? . . 1.5 DNH 64 GLY N 64 GLY H 18.8093 ? ? . . 1.5 DNH 65 THR N 65 THR H 9.17930000000001 ? ? . . 1.5 DNH 66 ILE N 66 ILE H 1.0414 ? ? . . 1.5 DNH 71 GLU N 71 GLU H -11.8804 ? ? . . 1.5 DNH 75 LEU N 75 LEU H -5.28930000000001 ? ? . . 1.5 DNH 76 GLN N 76 GLN H -4.57990000000001 ? ? . . 1.5 DNH 77 TYR N 77 TYR H -5.2633 ? ? . . 1.5 DNH 78 SER N 78 SER H 0.24560000000001 ? ? . . 1.5 DNH 79 HIS N 79 HIS H 21.8214 ? ? . . 1.5 DNH 80 PHE N 80 PHE H 19.1012 ? ? . . 1.5 DNH 81 SER N 81 SER H 21.7036 ? ? . . 1.5 DNH 94 HIS N 94 HIS H 23.9145 ? ? . . 1.5 DNH 95 VAL N 95 VAL H 18.1806 ? ? . . 1.5 DNH 96 VAL N 96 VAL H -2.6178 ? ? . . 1.5 DNH 98 ILE N 98 ILE H -7.50450000000001 ? ? . . 1.5 DNH 99 THR N 99 THR H -4.19330000000001 ? ? . . 1.5 DNH 100 LEU N 100 LEU H -7.1878 ? ? . . 1.5 DNH 105 LYS N 105 LYS H 16.294 ? ? . . 1.5 DNH 108 GLU N 108 GLU H -4.0153 ? ? . . 1.5 DNH 109 VAL N 109 VAL H -7.2278 ? ? . . 1.5 DNH 112 THR N 112 THR H -2.8661 ? ? . . 1.5 DNH 113 GLN N 113 GLN H -2.652 ? ? . . 1.5 DNH 114 ASP N 114 ASP H 1.905 ? ? . . 1.5 DNH 115 ASN N 115 ASN H 12.4441 ? ? . . 1.5 DNH 118 THR N 118 THR H 22.8971 ? ? . . 1.5 DNH 119 GLU N 119 GLU H 16.5119 ? ? . . 1.5 DNH 120 LYS N 120 LYS H 5.1777 ? ? . . 1.5 DNH 121 GLU N 121 GLU H 18.0907 ? ? . . 1.5 DNH 122 GLN N 122 GLN H 20.9075 ? ? . . 1.5 DNH 124 HIS N 124 HIS H 7.9871 ? ? . . 1.5 DNH 125 SER N 125 SER H 23.4081 ? ? . . 1.5 DNH 126 GLU N 126 GLU H 17.1609 ? ? . . 1.5 DNH 128 ASN N 128 ASN H 13.4698 ? ? . . 1.5 DNH 129 TRP N 129 TRP H 22.5885 ? ? . . 1.5 DNH 130 ASN N 130 ASN H 6.1108 ? ? . . 1.5 DNH 132 MET N 132 MET H 16.2908 ? ? . . 1.5 DNH 133 LEU N 133 LEU H 15.2569 ? ? . . 1.5 DNH 134 GLU N 134 GLU H -2.6705 ? ? . . 1.5 DNH 136 LEU N 136 LEU H 16.461 ? ? . . 1.5 DNH 137 LYS N 137 LYS H 9.7872 ? ? . . 1.5 DNH 139 PHE N 139 PHE H 8.6268 ? ? . . 1.5 DNH 142 ASN N 142 ASN H -12.19 ? ? . . 1.5 DNH 143 LYS N 143 LYS H 6.91290000000001 ? ? . . 1.5 DNH 144 VAL N 144 VAL H 5.35 ? ? . . 1.5 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_NC_Phage _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $Phage stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNC(i-1) 7 ALA N 6 ILE C 2.5565 ? ? . . 1.5 DNC(i-1) 11 THR N 10 LYS C 1.2436 ? ? . . 1.5 DNC(i-1) 13 ILE N 12 VAL C 0.4709 ? ? . . 1.5 DNC(i-1) 14 ASN N 13 ILE C 0.7598 ? ? . . 1.5 DNC(i-1) 15 ALA N 14 ASN C -0.945200000000002 ? ? . . 1.5 DNC(i-1) 18 GLU N 17 ILE C 1.4223 ? ? . . 1.5 DNC(i-1) 20 VAL N 19 LYS C 2.3381 ? ? . . 1.5 DNC(i-1) 21 TRP N 20 VAL C -0.5763 ? ? . . 1.5 DNC(i-1) 22 GLU N 21 TRP C 2.3476 ? ? . . 1.5 DNC(i-1) 24 LEU N 23 ALA C 2.1025 ? ? . . 1.5 DNC(i-1) 30 ILE N 29 ILE C 0.1289 ? ? . . 1.5 DNC(i-1) 31 LYS N 30 ILE C 1.6919 ? ? . . 1.5 DNC(i-1) 32 GLU N 31 LYS C -2.5433 ? ? . . 1.5 DNC(i-1) 34 MET N 33 TYR C -2.0216 ? ? . . 1.5 DNC(i-1) 37 THR N 36 GLY C 1.2853 ? ? . . 1.5 DNC(i-1) 38 THR N 37 THR C -1.9184 ? ? . . 1.5 DNC(i-1) 39 VAL N 38 THR C -1.3057 ? ? . . 1.5 DNC(i-1) 41 SER N 40 VAL C -1.0956 ? ? . . 1.5 DNC(i-1) 43 TRP N 42 ASP C 1.1701 ? ? . . 1.5 DNC(i-1) 45 GLU N 44 LYS C 1.3173 ? ? . . 1.5 DNC(i-1) 48 GLN N 47 SER C -0.827900000000001 ? ? . . 1.5 DNC(i-1) 50 VAL N 49 ILE C 2.696 ? ? . . 1.5 DNC(i-1) 51 TRP N 50 VAL C -0.619400000000001 ? ? . . 1.5 DNC(i-1) 52 LYS N 51 TRP C 3.067 ? ? . . 1.5 DNC(i-1) 54 GLU N 53 GLY C -0.894000000000002 ? ? . . 1.5 DNC(i-1) 56 LYS N 55 TRP C -0.4848 ? ? . . 1.5 DNC(i-1) 57 GLY N 56 LYS C 0.9651 ? ? . . 1.5 DNC(i-1) 61 GLU N 60 TYR C 1.4291 ? ? . . 1.5 DNC(i-1) 63 LYS N 62 ASP C 2.0277 ? ? . . 1.5 DNC(i-1) 64 GLY N 63 LYS C -1.0602 ? ? . . 1.5 DNC(i-1) 65 THR N 64 GLY C 0.2193 ? ? . . 1.5 DNC(i-1) 66 ILE N 65 THR C 0.271000000000001 ? ? . . 1.5 DNC(i-1) 67 LEU N 66 ILE C 0.3454 ? ? . . 1.5 DNC(i-1) 69 PHE N 68 GLN C -0.1066 ? ? . . 1.5 DNC(i-1) 70 ASN N 69 PHE C -1.7129 ? ? . . 1.5 DNC(i-1) 71 GLU N 70 ASN C 1.5544 ? ? . . 1.5 DNC(i-1) 74 ILE N 73 SER C -2.4684 ? ? . . 1.5 DNC(i-1) 75 LEU N 74 ILE C -0.957800000000001 ? ? . . 1.5 DNC(i-1) 76 GLN N 75 LEU C -1.4925 ? ? . . 1.5 DNC(i-1) 77 TYR N 76 GLN C -1.0799 ? ? . . 1.5 DNC(i-1) 78 SER N 77 TYR C -2.4597 ? ? . . 1.5 DNC(i-1) 79 HIS N 78 SER C -0.5929 ? ? . . 1.5 DNC(i-1) 94 HIS N 93 TYR C -0.3222 ? ? . . 1.5 DNC(i-1) 95 VAL N 94 HIS C -0.574400000000001 ? ? . . 1.5 DNC(i-1) 96 VAL N 95 VAL C 2.5259 ? ? . . 1.5 DNC(i-1) 98 ILE N 97 THR C 1.5283 ? ? . . 1.5 DNC(i-1) 101 THR N 100 LEU C -2.0824 ? ? . . 1.5 DNC(i-1) 102 ALA N 101 THR C -0.6746 ? ? . . 1.5 DNC(i-1) 105 LYS N 104 LYS C -0.633300000000002 ? ? . . 1.5 DNC(i-1) 107 VAL N 106 GLY C -2.4914 ? ? . . 1.5 DNC(i-1) 109 VAL N 108 GLU C -1.3194 ? ? . . 1.5 DNC(i-1) 111 LEU N 110 GLU C -1.1562 ? ? . . 1.5 DNC(i-1) 113 GLN N 112 THR C -0.1861 ? ? . . 1.5 DNC(i-1) 118 THR N 117 GLU C 0.2882 ? ? . . 1.5 DNC(i-1) 119 GLU N 118 THR C -0.8795 ? ? . . 1.5 DNC(i-1) 120 LYS N 119 GLU C -1.4054 ? ? . . 1.5 DNC(i-1) 123 LYS N 122 GLN C -0.787000000000001 ? ? . . 1.5 DNC(i-1) 124 HIS N 123 LYS C -2.2257 ? ? . . 1.5 DNC(i-1) 125 SER N 124 HIS C 0.318000000000001 ? ? . . 1.5 DNC(i-1) 127 ASP N 126 GLU C -1.0303 ? ? . . 1.5 DNC(i-1) 128 ASN N 127 ASP C -1.918 ? ? . . 1.5 DNC(i-1) 129 TRP N 128 ASN C 1.3376 ? ? . . 1.5 DNC(i-1) 130 ASN N 129 TRP C -0.5068 ? ? . . 1.5 DNC(i-1) 131 THR N 130 ASN C -1.4828 ? ? . . 1.5 DNC(i-1) 132 MET N 131 THR C -0.9255 ? ? . . 1.5 DNC(i-1) 133 LEU N 132 MET C 1.9733 ? ? . . 1.5 DNC(i-1) 135 GLY N 134 GLU C -2.2607 ? ? . . 1.5 DNC(i-1) 136 LEU N 135 GLY C 1.1638 ? ? . . 1.5 DNC(i-1) 138 LYS N 137 LYS C -0.7887 ? ? . . 1.5 DNC(i-1) 139 PHE N 138 LYS C -2.0928 ? ? . . 1.5 DNC(i-1) 140 LEU N 139 PHE C 1.89 ? ? . . 1.5 DNC(i-1) 143 LYS N 142 ASN C -0.790900000000001 ? ? . . 1.5 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_NH_Peg _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $Peg stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 5 LEU N 5 LEU H -3.86980000000001 ? ? . . 1.5 DNH 6 ILE N 6 ILE H -6.3877 ? ? . . 1.5 DNH 7 ALA N 7 ALA H -9.884 ? ? . . 1.5 DNH 8 GLN N 8 GLN H -10.1677 ? ? . . 1.5 DNH 12 VAL N 12 VAL H -11.8528 ? ? . . 1.5 DNH 14 ASN N 14 ASN H -11.4763 ? ? . . 1.5 DNH 17 ILE N 17 ILE H -3.7867 ? ? . . 1.5 DNH 18 GLU N 18 GLU H 7.7383 ? ? . . 1.5 DNH 20 VAL N 20 VAL H -3.5744 ? ? . . 1.5 DNH 21 TRP N 21 TRP H 1.0933 ? ? . . 1.5 DNH 22 GLU N 22 GLU H 7.4362 ? ? . . 1.5 DNH 28 GLU N 28 GLU H -11.0181 ? ? . . 1.5 DNH 29 ILE N 29 ILE H -4.3629 ? ? . . 1.5 DNH 32 GLU N 32 GLU H -11.226 ? ? . . 1.5 DNH 39 VAL N 39 VAL H 16.4324 ? ? . . 1.5 DNH 41 SER N 41 SER H 16.2562 ? ? . . 1.5 DNH 46 GLY N 46 GLY H -11.0105 ? ? . . 1.5 DNH 49 ILE N 49 ILE H 14.3674 ? ? . . 1.5 DNH 50 VAL N 50 VAL H 13.703 ? ? . . 1.5 DNH 56 LYS N 56 LYS H 9.32260000000001 ? ? . . 1.5 DNH 59 ALA N 59 ALA H -2.5878 ? ? . . 1.5 DNH 60 TYR N 60 TYR H 17.0851 ? ? . . 1.5 DNH 64 GLY N 64 GLY H 3.7371 ? ? . . 1.5 DNH 66 ILE N 66 ILE H -7.67540000000001 ? ? . . 1.5 DNH 67 LEU N 67 LEU H -8.5842 ? ? . . 1.5 DNH 69 PHE N 69 PHE H -8.416 ? ? . . 1.5 DNH 70 ASN N 70 ASN H -10.7131 ? ? . . 1.5 DNH 71 GLU N 71 GLU H -11.0624 ? ? . . 1.5 DNH 72 ARG N 72 ARG H -8.33750000000001 ? ? . . 1.5 DNH 74 ILE N 74 ILE H -8.0466 ? ? . . 1.5 DNH 75 LEU N 75 LEU H -10.6219 ? ? . . 1.5 DNH 76 GLN N 76 GLN H -8.79260000000001 ? ? . . 1.5 DNH 77 TYR N 77 TYR H -10.7483 ? ? . . 1.5 DNH 78 SER N 78 SER H -8.3857 ? ? . . 1.5 DNH 80 PHE N 80 PHE H 2.5051 ? ? . . 1.5 DNH 94 HIS N 94 HIS H 2.8387 ? ? . . 1.5 DNH 95 VAL N 95 VAL H 1.9104 ? ? . . 1.5 DNH 97 THR N 97 THR H -9.9772 ? ? . . 1.5 DNH 98 ILE N 98 ILE H -10.3875 ? ? . . 1.5 DNH 99 THR N 99 THR H -10.9401 ? ? . . 1.5 DNH 101 THR N 101 THR H -12.2112 ? ? . . 1.5 DNH 104 LYS N 104 LYS H 2.62910000000001 ? ? . . 1.5 DNH 105 LYS N 105 LYS H 8.8586 ? ? . . 1.5 DNH 108 GLU N 108 GLU H -12.1526 ? ? . . 1.5 DNH 109 VAL N 109 VAL H -10.3638 ? ? . . 1.5 DNH 110 GLU N 110 GLU H -11.7157 ? ? . . 1.5 DNH 111 LEU N 111 LEU H -10.9879 ? ? . . 1.5 DNH 112 THR N 112 THR H -9.4816 ? ? . . 1.5 DNH 113 GLN N 113 GLN H -9.68690000000001 ? ? . . 1.5 DNH 114 ASP N 114 ASP H -7.249 ? ? . . 1.5 DNH 115 ASN N 115 ASN H -6.1644 ? ? . . 1.5 DNH 118 THR N 118 THR H 10.4025 ? ? . . 1.5 DNH 119 GLU N 119 GLU H 11.8617 ? ? . . 1.5 DNH 120 LYS N 120 LYS H 17.0794 ? ? . . 1.5 DNH 121 GLU N 121 GLU H 15.6462 ? ? . . 1.5 DNH 123 LYS N 123 LYS H 14.864 ? ? . . 1.5 DNH 126 GLU N 126 GLU H 12.4183 ? ? . . 1.5 DNH 128 ASN N 128 ASN H 16.4379 ? ? . . 1.5 DNH 130 ASN N 130 ASN H 11.1759 ? ? . . 1.5 DNH 131 THR N 131 THR H 17.0681 ? ? . . 1.5 DNH 135 GLY N 135 GLY H 18.8223 ? ? . . 1.5 DNH 138 LYS N 138 LYS H 12.3899 ? ? . . 1.5 DNH 139 PHE N 139 PHE H 19.9818 ? ? . . 1.5 DNH 140 LEU N 140 LEU H 15.8991 ? ? . . 1.5 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_NC_Peg _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $Peg stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNC(i-1) 6 ILE N 5 LEU C 0.816700000000001 ? ? . . 1.5 DNC(i-1) 7 ALA N 6 ILE C 0.2866 ? ? . . 1.5 DNC(i-1) 8 GLN N 7 ALA C 0.1821 ? ? . . 1.5 DNC(i-1) 15 ALA N 14 ASN C -0.986500000000001 ? ? . . 1.5 DNC(i-1) 17 ILE N 16 PRO C -0.2378 ? ? . . 1.5 DNC(i-1) 20 VAL N 19 LYS C -0.0787000000000013 ? ? . . 1.5 DNC(i-1) 21 TRP N 20 VAL C -1.1004 ? ? . . 1.5 DNC(i-1) 22 GLU N 21 TRP C 1.7878 ? ? . . 1.5 DNC(i-1) 28 GLU N 27 PRO C 1.8184 ? ? . . 1.5 DNC(i-1) 29 ILE N 28 GLU C -0.4476 ? ? . . 1.5 DNC(i-1) 34 MET N 33 TYR C -0.2744 ? ? . . 1.5 DNC(i-1) 40 VAL N 39 VAL C 1.0368 ? ? . . 1.5 DNC(i-1) 45 GLU N 44 LYS C -0.6313 ? ? . . 1.5 DNC(i-1) 49 ILE N 48 GLN C -1.3321 ? ? . . 1.5 DNC(i-1) 58 LYS N 57 GLY C -0.212700000000002 ? ? . . 1.5 DNC(i-1) 60 TYR N 59 ALA C -0.6355 ? ? . . 1.5 DNC(i-1) 66 ILE N 65 THR C 0.5703 ? ? . . 1.5 DNC(i-1) 70 ASN N 69 PHE C -0.3734 ? ? . . 1.5 DNC(i-1) 74 ILE N 73 SER C -0.041500000000001 ? ? . . 1.5 DNC(i-1) 75 LEU N 74 ILE C -1.1578 ? ? . . 1.5 DNC(i-1) 77 TYR N 76 GLN C -0.6248 ? ? . . 1.5 DNC(i-1) 78 SER N 77 TYR C 0.5806 ? ? . . 1.5 DNC(i-1) 79 HIS N 78 SER C -0.871 ? ? . . 1.5 DNC(i-1) 94 HIS N 93 TYR C 1.686 ? ? . . 1.5 DNC(i-1) 96 VAL N 95 VAL C 1.8712 ? ? . . 1.5 DNC(i-1) 98 ILE N 97 THR C 1.2517 ? ? . . 1.5 DNC(i-1) 99 THR N 98 ILE C -0.6273 ? ? . . 1.5 DNC(i-1) 101 THR N 100 LEU C -0.3216 ? ? . . 1.5 DNC(i-1) 102 ALA N 101 THR C 0.1845 ? ? . . 1.5 DNC(i-1) 104 LYS N 103 LEU C -0.1729 ? ? . . 1.5 DNC(i-1) 105 LYS N 104 LYS C -0.706700000000001 ? ? . . 1.5 DNC(i-1) 108 GLU N 107 VAL C 1.0553 ? ? . . 1.5 DNC(i-1) 109 VAL N 108 GLU C -0.7095 ? ? . . 1.5 DNC(i-1) 116 ASN N 115 ASN C -0.7864 ? ? . . 1.5 DNC(i-1) 119 GLU N 118 THR C -1.0421 ? ? . . 1.5 DNC(i-1) 120 LYS N 119 GLU C -0.4671 ? ? . . 1.5 DNC(i-1) 123 LYS N 122 GLN C -1.414 ? ? . . 1.5 DNC(i-1) 126 GLU N 125 SER C -0.955 ? ? . . 1.5 DNC(i-1) 130 ASN N 129 TRP C -1.1048 ? ? . . 1.5 DNC(i-1) 131 THR N 130 ASN C -0.621900000000002 ? ? . . 1.5 DNC(i-1) 135 GLY N 134 GLU C -0.3523 ? ? . . 1.5 DNC(i-1) 139 PHE N 138 LYS C -0.2996 ? ? . . 1.5 DNC(i-1) 144 VAL N 143 LYS C -0.2728 ? ? . . 1.5 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_NH_GEL _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $Neutral_Gel stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 4 LYS N 4 LYS H -11.6813 ? ? . . 1.5 DNH 5 LEU N 5 LEU H -2.14150000000001 ? ? . . 1.5 DNH 6 ILE N 6 ILE H -4.66 ? ? . . 1.5 DNH 8 GLN N 8 GLN H -12.1507 ? ? . . 1.5 DNH 9 VAL N 9 VAL H -13.8839 ? ? . . 1.5 DNH 14 ASN N 14 ASN H -9.00830000000001 ? ? . . 1.5 DNH 20 VAL N 20 VAL H 2.69970000000001 ? ? . . 1.5 DNH 22 GLU N 22 GLU H 17.8346 ? ? . . 1.5 DNH 23 ALA N 23 ALA H 3.452 ? ? . . 1.5 DNH 24 LEU N 24 LEU H -0.491900000000001 ? ? . . 1.5 DNH 28 GLU N 28 GLU H -11.1031 ? ? . . 1.5 DNH 29 ILE N 29 ILE H -11.97 ? ? . . 1.5 DNH 30 ILE N 30 ILE H -16.0993 ? ? . . 1.5 DNH 39 VAL N 39 VAL H 17.403 ? ? . . 1.5 DNH 40 VAL N 40 VAL H 18.7223 ? ? . . 1.5 DNH 41 SER N 41 SER H 9.6087 ? ? . . 1.5 DNH 43 TRP N 43 TRP H 3.3207 ? ? . . 1.5 DNH 44 LYS N 44 LYS H 4.9901 ? ? . . 1.5 DNH 45 GLU N 45 GLU H 6.8815 ? ? . . 1.5 DNH 48 GLN N 48 GLN H -8.8526 ? ? . . 1.5 DNH 49 ILE N 49 ILE H 16.5121 ? ? . . 1.5 DNH 54 GLU N 54 GLU H 9.9496 ? ? . . 1.5 DNH 56 LYS N 56 LYS H 14.0702 ? ? . . 1.5 DNH 57 GLY N 57 GLY H 21.1643 ? ? . . 1.5 DNH 58 LYS N 58 LYS H -4.2056 ? ? . . 1.5 DNH 59 ALA N 59 ALA H -0.418500000000009 ? ? . . 1.5 DNH 60 TYR N 60 TYR H 15.5312 ? ? . . 1.5 DNH 64 GLY N 64 GLY H 6.68380000000001 ? ? . . 1.5 DNH 66 ILE N 66 ILE H -6.3814 ? ? . . 1.5 DNH 67 LEU N 67 LEU H -11.7752 ? ? . . 1.5 DNH 70 ASN N 70 ASN H -19.6911 ? ? . . 1.5 DNH 72 ARG N 72 ARG H -8.53150000000001 ? ? . . 1.5 DNH 74 ILE N 74 ILE H -10.0286 ? ? . . 1.5 DNH 75 LEU N 75 LEU H -15.8899 ? ? . . 1.5 DNH 76 GLN N 76 GLN H -10.9596 ? ? . . 1.5 DNH 77 TYR N 77 TYR H -14.6823 ? ? . . 1.5 DNH 79 HIS N 79 HIS H 4.3245 ? ? . . 1.5 DNH 80 PHE N 80 PHE H 5.9836 ? ? . . 1.5 DNH 94 HIS N 94 HIS H 3.295 ? ? . . 1.5 DNH 95 VAL N 95 VAL H 4.2829 ? ? . . 1.5 DNH 96 VAL N 96 VAL H -5.5506 ? ? . . 1.5 DNH 97 THR N 97 THR H -15.4712 ? ? . . 1.5 DNH 98 ILE N 98 ILE H -9.25750000000001 ? ? . . 1.5 DNH 99 THR N 99 THR H -21.3861 ? ? . . 1.5 DNH 100 LEU N 100 LEU H -9.8848 ? ? . . 1.5 DNH 103 LEU N 103 LEU H -12.8299 ? ? . . 1.5 DNH 107 VAL N 107 VAL H -14.9569 ? ? . . 1.5 DNH 108 GLU N 108 GLU H -14.5536 ? ? . . 1.5 DNH 110 GLU N 110 GLU H -13.4587 ? ? . . 1.5 DNH 111 LEU N 111 LEU H -15.5679 ? ? . . 1.5 DNH 112 THR N 112 THR H -11.5656 ? ? . . 1.5 DNH 113 GLN N 113 GLN H -11.3479 ? ? . . 1.5 DNH 114 ASP N 114 ASP H -10.371 ? ? . . 1.5 DNH 115 ASN N 115 ASN H -12.2849 ? ? . . 1.5 DNH 117 GLU N 117 GLU H -3.9303 ? ? . . 1.5 DNH 118 THR N 118 THR H 13.6846 ? ? . . 1.5 DNH 120 LYS N 120 LYS H 14.0696 ? ? . . 1.5 DNH 123 LYS N 123 LYS H 12.6587 ? ? . . 1.5 DNH 125 SER N 125 SER H 9.1472 ? ? . . 1.5 DNH 126 GLU N 126 GLU H 13.5757 ? ? . . 1.5 DNH 128 ASN N 128 ASN H 15.6616 ? ? . . 1.5 DNH 129 TRP N 129 TRP H 20.7463 ? ? . . 1.5 DNH 134 GLU N 134 GLU H 12.3033 ? ? . . 1.5 DNH 136 LEU N 136 LEU H 8.7244 ? ? . . 1.5 DNH 139 PHE N 139 PHE H 15.541 ? ? . . 1.5 DNH 140 LEU N 140 LEU H 21.4031 ? ? . . 1.5 DNH 143 LYS N 143 LYS H 8.1777 ? ? . . 1.5 stop_ _Details 'NH RDC of neutral stretch gel' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_