data_19971 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CupS ; _BMRB_accession_number 19971 _BMRB_flat_file_name bmr19971.str _Entry_type original _Submission_date 2014-05-13 _Accession_date 2014-05-13 _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 Korste Annika . . 2 Wulfhorst Hannes . . 3 Ikegami Takahisa . . 4 Nowaczyk Marc M. . 5 Stoll Raphael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 841 "13C chemical shifts" 647 "15N chemical shifts" 156 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-08 original BMRB . stop_ _Original_release_date 2015-06-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the NDH-1 complex subunit CupS from Thermosynechococcus elongatus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25982357 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Korste Annika . . 2 Wulfhorst Hannes . . 3 Ikegami Takahisa . . 4 Nowaczyk Marc M. . 5 Stoll Raphael . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _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 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CupS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CupS $CupS stop_ _System_molecular_weight 16969.4169 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CupS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CupS _Molecular_mass 16969.4169 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; MATIVDIAVNTPGFSTLVTA VKVANLVEALQSPGPFTVFA PNDDAFAKLPDGTITSLVQN PPQLGRILKYHVVAGAYKAT DLKRMGIVTSLEGSTIPIHG DNPLEVKNATVLAADIEAEN GIIHVIDTVILMGLDPAHSF QETNIPYKVSAWSHPQFEK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 THR 4 ILE 5 VAL 6 ASP 7 ILE 8 ALA 9 VAL 10 ASN 11 THR 12 PRO 13 GLY 14 PHE 15 SER 16 THR 17 LEU 18 VAL 19 THR 20 ALA 21 VAL 22 LYS 23 VAL 24 ALA 25 ASN 26 LEU 27 VAL 28 GLU 29 ALA 30 LEU 31 GLN 32 SER 33 PRO 34 GLY 35 PRO 36 PHE 37 THR 38 VAL 39 PHE 40 ALA 41 PRO 42 ASN 43 ASP 44 ASP 45 ALA 46 PHE 47 ALA 48 LYS 49 LEU 50 PRO 51 ASP 52 GLY 53 THR 54 ILE 55 THR 56 SER 57 LEU 58 VAL 59 GLN 60 ASN 61 PRO 62 PRO 63 GLN 64 LEU 65 GLY 66 ARG 67 ILE 68 LEU 69 LYS 70 TYR 71 HIS 72 VAL 73 VAL 74 ALA 75 GLY 76 ALA 77 TYR 78 LYS 79 ALA 80 THR 81 ASP 82 LEU 83 LYS 84 ARG 85 MET 86 GLY 87 ILE 88 VAL 89 THR 90 SER 91 LEU 92 GLU 93 GLY 94 SER 95 THR 96 ILE 97 PRO 98 ILE 99 HIS 100 GLY 101 ASP 102 ASN 103 PRO 104 LEU 105 GLU 106 VAL 107 LYS 108 ASN 109 ALA 110 THR 111 VAL 112 LEU 113 ALA 114 ALA 115 ASP 116 ILE 117 GLU 118 ALA 119 GLU 120 ASN 121 GLY 122 ILE 123 ILE 124 HIS 125 VAL 126 ILE 127 ASP 128 THR 129 VAL 130 ILE 131 LEU 132 MET 133 GLY 134 LEU 135 ASP 136 PRO 137 ALA 138 HIS 139 SER 140 PHE 141 GLN 142 GLU 143 THR 144 ASN 145 ILE 146 PRO 147 TYR 148 LYS 149 VAL 150 SER 151 ALA 152 TRP 153 SER 154 HIS 155 PRO 156 GLN 157 PHE 158 GLU 159 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 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 2MXA "Solution Structure Of The Ndh-1 Complex Subunit Cups From Thermosynechococcus Elongatus" 100.00 159 100.00 100.00 4.60e-110 DBJ BAC07773 "tll0220 [Thermosynechococcus elongatus BP-1]" 93.71 149 100.00 100.00 7.55e-101 REF NP_681011 "hypothetical protein tll0220 [Thermosynechococcus elongatus BP-1]" 93.71 149 100.00 100.00 7.55e-101 REF WP_011056075 "hypothetical protein [Thermosynechococcus elongatus]" 93.71 149 100.00 100.00 7.55e-101 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CupS 'Thermosynechococcus elongatus' 146786 Bacteria . Thermosynechococcus elongatus 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 $CupS 'recombinant technology' . Escherichia coli . pRSET6a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CupS_1 _Saveframe_category sample _Sample_type solution _Details 'Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CupS 0.5 mM '[U-99% 13C; U-99% 15N]' Tris 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 10 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'Spectrum analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_nmrDraw _Saveframe_category software _Name nmrDraw _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'Spectrum display' stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'Spectrum processing' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_BrukerBioSpin_Avance-III_950 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details 'z-axis gradient, triple resonance cryogenic probe' save_ save_Bruker_DRX-500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details 'xyz-axis gradient, triple resonance probe' save_ save_Bruker_DRX-600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'xyz-axis gradient, triple resonance probe' save_ save_BrukerBioSpin_Avance-I_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'z-axis gradient, triple resonance cryogenic probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $CupS_1 save_ save_2D_1H-13C_HSQC/HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $CupS_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CupS_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CupS_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CupS_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $CupS_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $CupS_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $CupS_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CupS_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CupS_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $CupS_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $CupS_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $CupS_1 save_ ####################### # Sample conditions # ####################### save_1 _Saveframe_category sample_conditions _Details '298 K, pH 8.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.0 . 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 water C 13 protons ppm 4.77 internal indirect . . . 0.25146844 water H 1 protons ppm 4.77 internal direct . . . 1.00000000 water N 15 protons ppm 4.77 internal indirect . . . 0.10134016 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '2D 1H-13C HSQC/HMQC' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $CupS_1 stop_ _Sample_conditions_label $1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CupS _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 ALA HA H 4.302 0.004 1 2 2 2 ALA HB H 1.533 0.006 1 3 2 2 ALA C C 174.953 0.0 1 4 2 2 ALA CA C 51.513 0.029 1 5 2 2 ALA CB C 19.691 0.045 1 6 3 3 THR H H 9.684 0.02 1 7 3 3 THR HA H 4.411 0.01 1 8 3 3 THR HB H 4.637 0.02 1 9 3 3 THR HG2 H 1.291 0.006 1 10 3 3 THR C C 174.820 0.0 1 11 3 3 THR CA C 61.745 0.069 1 12 3 3 THR CB C 73.077 0.068 1 13 3 3 THR N N 115.678 0.028 1 14 4 4 ILE H H 9.158 0.004 1 15 4 4 ILE HA H 3.376 0.006 1 16 4 4 ILE HB H 1.850 0.002 1 17 4 4 ILE HG12 H 0.791 0.006 2 18 4 4 ILE HG13 H 1.646 0.002 2 19 4 4 ILE HG2 H 0.707 0.006 1 20 4 4 ILE HD1 H 0.846 0.003 1 21 4 4 ILE CA C 65.934 0.087 1 22 4 4 ILE CB C 39.339 0.06 1 23 4 4 ILE CG1 C 29.684 0.046 1 24 4 4 ILE CG2 C 16.643 0.057 1 25 4 4 ILE CD1 C 14.624 0.064 1 26 4 4 ILE N N 119.275 0.058 1 27 5 5 VAL H H 6.624 0.003 1 28 5 5 VAL HA H 3.280 0.019 1 29 5 5 VAL HB H 1.703 0.014 1 30 5 5 VAL HG1 H 0.823 0.013 2 31 5 5 VAL HG2 H 0.789 0.011 2 32 5 5 VAL C C 175.827 0.0 1 33 5 5 VAL CA C 66.720 0.013 1 34 5 5 VAL CB C 31.986 0.048 1 35 5 5 VAL CG1 C 24.207 0.025 2 36 5 5 VAL CG2 C 21.115 0.034 2 37 5 5 VAL N N 114.233 0.027 1 38 6 6 ASP H H 7.142 0.006 1 39 6 6 ASP HA H 4.202 0.011 1 40 6 6 ASP HB2 H 2.720 0.06 2 41 6 6 ASP HB3 H 2.859 0.066 2 42 6 6 ASP C C 178.827 0.0 1 43 6 6 ASP CA C 57.641 0.041 1 44 6 6 ASP CB C 40.980 0.043 1 45 6 6 ASP N N 119.044 0.033 1 46 7 7 ILE H H 8.074 0.007 1 47 7 7 ILE HA H 3.602 0.008 1 48 7 7 ILE HB H 1.609 0.011 1 49 7 7 ILE HG12 H 1.550 0.004 2 50 7 7 ILE HG13 H 1.029 0.02 2 51 7 7 ILE HG2 H 0.619 0.014 1 52 7 7 ILE HD1 H 0.688 0.007 1 53 7 7 ILE C C 178.718 0.0 1 54 7 7 ILE CA C 64.982 0.026 1 55 7 7 ILE CB C 37.555 0.083 1 56 7 7 ILE CG1 C 28.877 0.069 1 57 7 7 ILE CG2 C 16.754 0.013 1 58 7 7 ILE CD1 C 13.127 0.05 1 59 7 7 ILE N N 118.932 0.053 1 60 8 8 ALA H H 7.829 0.01 1 61 8 8 ALA HA H 3.779 0.011 1 62 8 8 ALA HB H 1.142 0.02 1 63 8 8 ALA CA C 55.389 0.02 1 64 8 8 ALA CB C 16.851 0.04 1 65 8 8 ALA N N 123.380 0.045 1 66 9 9 VAL H H 8.359 0.009 1 67 9 9 VAL HA H 3.672 0.004 1 68 9 9 VAL HB H 2.091 0.011 1 69 9 9 VAL HG1 H 0.891 0.007 2 70 9 9 VAL HG2 H 1.015 0.006 2 71 9 9 VAL C C 177.497 0.0 1 72 9 9 VAL CA C 65.444 0.031 1 73 9 9 VAL CB C 31.968 0.097 1 74 9 9 VAL CG1 C 20.747 0.001 2 75 9 9 VAL CG2 C 23.245 0.05 2 76 9 9 VAL N N 114.060 0.076 1 77 10 10 ASN H H 7.629 0.011 1 78 10 10 ASN HA H 4.723 0.013 1 79 10 10 ASN HB2 H 2.921 0.013 2 80 10 10 ASN HB3 H 2.698 0.007 2 81 10 10 ASN HD21 H 7.011 0.004 1 82 10 10 ASN HD22 H 7.775 0.005 1 83 10 10 ASN C C 174.650 0.0 1 84 10 10 ASN CA C 54.068 0.038 1 85 10 10 ASN CB C 40.075 0.067 1 86 10 10 ASN CG C 177.597 0.019 1 87 10 10 ASN N N 114.745 0.035 1 88 10 10 ASN ND2 N 114.759 0.033 1 89 11 11 THR H H 7.498 0.005 1 90 11 11 THR HA H 4.754 0.019 1 91 11 11 THR HB H 4.133 0.012 1 92 11 11 THR HG1 H 5.953 0.021 1 93 11 11 THR HG2 H 1.333 0.014 1 94 11 11 THR CA C 60.727 0.03 1 95 11 11 THR CB C 70.662 0.038 1 96 11 11 THR CG2 C 20.652 0.043 1 97 11 11 THR N N 119.478 0.077 1 98 12 12 PRO HA H 4.360 0.018 1 99 12 12 PRO HB2 H 2.375 0.01 2 100 12 12 PRO HB3 H 1.903 0.005 2 101 12 12 PRO HG2 H 2.141 0.007 2 102 12 12 PRO HG3 H 2.011 0.002 2 103 12 12 PRO HD2 H 4.056 0.009 2 104 12 12 PRO HD3 H 3.812 0.005 2 105 12 12 PRO C C 177.008 0.0 1 106 12 12 PRO CA C 63.935 0.067 1 107 12 12 PRO CB C 32.159 0.035 1 108 12 12 PRO CG C 27.649 0.121 1 109 12 12 PRO CD C 51.306 0.042 1 110 13 13 GLY H H 8.829 0.02 1 111 13 13 GLY HA2 H 4.078 0.008 2 112 13 13 GLY HA3 H 3.704 0.007 2 113 13 13 GLY C C 173.275 0.0 1 114 13 13 GLY CA C 45.117 0.035 1 115 13 13 GLY N N 108.543 0.028 1 116 14 14 PHE H H 7.548 0.007 1 117 14 14 PHE HA H 5.691 0.008 1 118 14 14 PHE HB2 H 3.559 0.013 2 119 14 14 PHE HB3 H 3.703 0.017 2 120 14 14 PHE C C 175.867 0.0 1 121 14 14 PHE CA C 56.713 0.069 1 122 14 14 PHE CB C 38.888 0.052 1 123 14 14 PHE N N 117.688 0.194 1 124 15 15 SER H H 8.463 0.004 1 125 15 15 SER HA H 4.794 0.01 1 126 15 15 SER HB2 H 3.926 0.008 2 127 15 15 SER HB3 H 4.071 0.015 2 128 15 15 SER C C 177.774 0.0 1 129 15 15 SER CA C 63.012 0.051 1 130 15 15 SER CB C 63.078 0.005 1 131 15 15 SER N N 118.567 0.045 1 132 16 16 THR H H 10.558 0.007 1 133 16 16 THR HA H 3.693 0.007 1 134 16 16 THR HB H 3.599 0.015 1 135 16 16 THR HG2 H 0.160 0.012 1 136 16 16 THR CA C 66.846 0.073 1 137 16 16 THR CB C 66.826 0.096 1 138 16 16 THR N N 124.858 0.059 1 139 17 17 LEU C C 177.788 0.0 1 140 17 17 LEU CA C 58.385 0.018 1 141 17 17 LEU CB C 41.639 0.034 1 142 18 18 VAL H H 8.385 0.008 1 143 18 18 VAL HA H 3.281 0.014 1 144 18 18 VAL HB H 2.123 0.018 1 145 18 18 VAL HG1 H 0.939 0.013 2 146 18 18 VAL HG2 H 0.852 0.016 2 147 18 18 VAL C C 177.554 0.0 1 148 18 18 VAL CA C 67.725 0.042 1 149 18 18 VAL CB C 31.376 0.022 1 150 18 18 VAL CG1 C 24.563 0.039 2 151 18 18 VAL CG2 C 21.542 0.204 2 152 18 18 VAL N N 117.053 0.137 1 153 19 19 THR H H 7.748 0.003 1 154 19 19 THR HA H 3.732 0.014 1 155 19 19 THR HB H 4.248 0.01 1 156 19 19 THR HG2 H 1.085 0.013 1 157 19 19 THR C C 175.673 0.0 1 158 19 19 THR CA C 67.132 0.037 1 159 19 19 THR CB C 68.632 0.027 1 160 19 19 THR CG2 C 21.230 0.056 1 161 19 19 THR N N 117.047 0.083 1 162 20 20 ALA H H 8.581 0.003 1 163 20 20 ALA HA H 3.796 0.029 1 164 20 20 ALA HB H 1.343 0.008 1 165 20 20 ALA C C 178.207 0.0 1 166 20 20 ALA CA C 55.331 0.022 1 167 20 20 ALA CB C 18.071 0.036 1 168 20 20 ALA N N 122.751 0.032 1 169 21 21 VAL H H 8.737 0.018 1 170 21 21 VAL HA H 3.356 0.016 1 171 21 21 VAL HB H 2.071 0.011 1 172 21 21 VAL HG1 H 0.893 0.007 2 173 21 21 VAL HG2 H 0.712 0.009 2 174 21 21 VAL C C 177.637 0.0 1 175 21 21 VAL CA C 66.330 0.098 1 176 21 21 VAL CB C 31.718 0.155 1 177 21 21 VAL CG1 C 22.856 0.07 2 178 21 21 VAL CG2 C 21.809 0.058 2 179 21 21 VAL N N 116.529 0.051 1 180 22 22 LYS H H 7.765 0.009 1 181 22 22 LYS HA H 4.054 0.009 1 182 22 22 LYS HB2 H 1.991 0.008 2 183 22 22 LYS HB3 H 1.927 0.012 2 184 22 22 LYS HG2 H 1.292 0.009 2 185 22 22 LYS HG3 H 1.596 0.01 2 186 22 22 LYS HD2 H 1.608 0.009 2 187 22 22 LYS HD3 H 1.609 0.01 2 188 22 22 LYS HE2 H 2.861 0.002 2 189 22 22 LYS HE3 H 2.780 0.008 2 190 22 22 LYS C C 180.772 0.0 1 191 22 22 LYS CA C 60.116 0.082 1 192 22 22 LYS CB C 32.274 0.073 1 193 22 22 LYS CG C 25.836 0.061 1 194 22 22 LYS CD C 29.767 0.049 1 195 22 22 LYS CE C 41.864 0.058 1 196 22 22 LYS N N 119.960 0.297 1 197 23 23 VAL H H 8.517 0.007 1 198 23 23 VAL HA H 3.663 0.011 1 199 23 23 VAL HB H 2.047 0.013 1 200 23 23 VAL HG1 H 1.082 0.013 2 201 23 23 VAL HG2 H 1.018 0.017 2 202 23 23 VAL C C 177.177 0.0 1 203 23 23 VAL CA C 66.129 0.048 1 204 23 23 VAL CB C 31.590 0.11 1 205 23 23 VAL CG1 C 22.921 0.066 2 206 23 23 VAL CG2 C 22.111 0.03 2 207 23 23 VAL N N 122.478 0.044 1 208 24 24 ALA H H 8.172 0.006 1 209 24 24 ALA HA H 4.171 0.017 1 210 24 24 ALA HB H 1.280 0.011 1 211 24 24 ALA C C 175.555 0.0 1 212 24 24 ALA CA C 51.892 0.047 1 213 24 24 ALA CB C 19.164 0.128 1 214 24 24 ALA N N 117.344 0.159 1 215 25 25 ASN H H 7.901 0.014 1 216 25 25 ASN HA H 4.633 0.007 1 217 25 25 ASN HB2 H 3.230 0.01 2 218 25 25 ASN HB3 H 2.762 0.01 2 219 25 25 ASN HD21 H 6.845 0.005 1 220 25 25 ASN HD22 H 7.503 0.015 1 221 25 25 ASN C C 179.371 0.0 1 222 25 25 ASN CA C 54.223 0.079 1 223 25 25 ASN CB C 36.851 0.05 1 224 25 25 ASN CG C 178.372 0.022 1 225 25 25 ASN N N 114.378 0.073 1 226 25 25 ASN ND2 N 112.392 0.091 1 227 26 26 LEU H H 8.375 0.012 1 228 26 26 LEU HA H 4.659 0.02 1 229 26 26 LEU HB2 H 1.349 0.102 2 230 26 26 LEU HB3 H 1.658 0.123 2 231 26 26 LEU HG H 1.592 0.017 1 232 26 26 LEU HD1 H 0.801 0.009 2 233 26 26 LEU HD2 H 0.767 0.019 2 234 26 26 LEU C C 175.928 0.0 1 235 26 26 LEU CA C 54.172 0.042 1 236 26 26 LEU CB C 44.539 0.052 1 237 26 26 LEU CG C 26.527 0.216 1 238 26 26 LEU CD1 C 26.366 0.105 2 239 26 26 LEU CD2 C 23.260 0.105 2 240 26 26 LEU N N 116.936 0.161 1 241 27 27 VAL H H 7.516 0.009 1 242 27 27 VAL HA H 3.057 0.011 1 243 27 27 VAL HB H 1.947 0.006 1 244 27 27 VAL HG1 H 0.791 0.009 2 245 27 27 VAL HG2 H 0.894 0.006 2 246 27 27 VAL C C 176.745 0.0 1 247 27 27 VAL CA C 67.197 0.054 1 248 27 27 VAL CB C 31.660 0.048 1 249 27 27 VAL CG1 C 21.131 0.048 2 250 27 27 VAL CG2 C 23.554 0.079 2 251 27 27 VAL N N 121.048 0.116 1 252 28 28 GLU H H 8.158 0.006 1 253 28 28 GLU HA H 3.896 0.012 1 254 28 28 GLU HB2 H 1.961 0.017 2 255 28 28 GLU HB3 H 1.996 0.002 2 256 28 28 GLU HG2 H 2.250 0.009 2 257 28 28 GLU HG3 H 2.247 0.013 2 258 28 28 GLU C C 180.475 0.0 1 259 28 28 GLU CA C 60.030 0.09 1 260 28 28 GLU CB C 28.405 0.042 1 261 28 28 GLU CG C 36.858 0.092 1 262 28 28 GLU N N 116.679 0.084 1 263 29 29 ALA H H 8.065 0.023 1 264 29 29 ALA HA H 4.049 0.014 1 265 29 29 ALA HB H 1.240 0.013 1 266 29 29 ALA C C 180.523 0.0 1 267 29 29 ALA CA C 55.354 0.078 1 268 29 29 ALA CB C 17.348 0.038 1 269 29 29 ALA N N 121.730 0.062 1 270 30 30 LEU H H 7.442 0.009 1 271 30 30 LEU HA H 3.957 0.014 1 272 30 30 LEU HB2 H 1.454 0.071 2 273 30 30 LEU HB3 H 1.298 0.011 2 274 30 30 LEU HG H 1.499 0.012 1 275 30 30 LEU HD1 H 0.542 0.01 2 276 30 30 LEU HD2 H 0.171 0.013 2 277 30 30 LEU C C 176.275 0.0 1 278 30 30 LEU CA C 55.920 0.037 1 279 30 30 LEU CB C 41.266 0.041 1 280 30 30 LEU CG C 26.820 0.088 1 281 30 30 LEU CD1 C 25.036 0.086 2 282 30 30 LEU CD2 C 21.191 0.055 2 283 30 30 LEU N N 114.637 0.036 1 284 31 31 GLN H H 7.569 0.013 1 285 31 31 GLN HA H 4.551 0.011 1 286 31 31 GLN HB2 H 2.123 0.008 2 287 31 31 GLN HB3 H 2.123 0.008 2 288 31 31 GLN HG2 H 2.522 0.007 2 289 31 31 GLN HG3 H 2.381 0.062 2 290 31 31 GLN HE21 H 7.185 0.003 1 291 31 31 GLN HE22 H 6.760 0.003 1 292 31 31 GLN C C 175.633 0.0 1 293 31 31 GLN CA C 55.507 0.054 1 294 31 31 GLN CB C 29.652 0.039 1 295 31 31 GLN CG C 33.610 0.081 1 296 31 31 GLN CD C 180.597 0.002 1 297 31 31 GLN N N 116.694 0.038 1 298 31 31 GLN NE2 N 111.416 0.062 1 299 32 32 SER H H 7.635 0.006 1 300 32 32 SER N N 119.234 0.122 1 301 33 33 PRO HA H 4.180 0.014 1 302 33 33 PRO HB2 H 2.319 0.007 2 303 33 33 PRO HB3 H 1.801 0.01 2 304 33 33 PRO HG2 H 2.138 0.002 2 305 33 33 PRO HG3 H 2.007 0.013 2 306 33 33 PRO HD2 H 3.758 0.003 2 307 33 33 PRO HD3 H 3.758 0.003 2 308 33 33 PRO C C 177.676 0.0 1 309 33 33 PRO CA C 65.923 0.076 1 310 33 33 PRO CB C 32.062 0.068 1 311 33 33 PRO CG C 28.049 0.003 1 312 33 33 PRO CD C 50.194 0.011 1 313 34 34 GLY H H 8.007 0.014 1 314 34 34 GLY HA2 H 2.440 0.006 2 315 34 34 GLY HA3 H 2.787 0.015 2 316 34 34 GLY CA C 44.668 0.033 1 317 34 34 GLY N N 103.970 0.03 1 318 35 35 PRO HA H 5.036 0.012 1 319 35 35 PRO HB2 H 1.980 0.261 2 320 35 35 PRO HB3 H 1.672 0.189 2 321 35 35 PRO HG2 H 1.802 0.012 2 322 35 35 PRO HG3 H 1.373 0.009 2 323 35 35 PRO HD2 H 3.271 0.022 2 324 35 35 PRO HD3 H 3.330 0.007 2 325 35 35 PRO C C 176.660 0.0 1 326 35 35 PRO CA C 63.589 0.061 1 327 35 35 PRO CB C 35.661 0.069 1 328 35 35 PRO CG C 25.231 0.093 1 329 35 35 PRO CD C 49.719 0.026 1 330 36 36 PHE H H 8.473 0.01 1 331 36 36 PHE HA H 5.525 0.009 1 332 36 36 PHE HB2 H 3.015 0.014 2 333 36 36 PHE HB3 H 2.429 0.092 2 334 36 36 PHE C C 175.089 0.0 1 335 36 36 PHE CA C 56.814 0.062 1 336 36 36 PHE CB C 43.467 0.174 1 337 36 36 PHE N N 117.294 0.041 1 338 37 37 THR H H 9.582 0.005 1 339 37 37 THR HA H 5.311 0.015 1 340 37 37 THR HB H 3.925 0.012 1 341 37 37 THR HG1 H 6.098 0.011 1 342 37 37 THR HG2 H 1.026 0.013 1 343 37 37 THR CA C 62.298 0.072 1 344 37 37 THR CB C 70.848 0.04 1 345 37 37 THR CG2 C 21.157 0.023 1 346 37 37 THR N N 117.960 0.052 1 347 38 38 VAL H H 8.921 0.006 1 348 38 38 VAL HA H 4.804 0.007 1 349 38 38 VAL HB H 1.830 0.009 1 350 38 38 VAL HG1 H 0.894 0.011 2 351 38 38 VAL HG2 H 0.752 0.013 2 352 38 38 VAL C C 173.555 0.0 1 353 38 38 VAL CA C 59.939 0.0 1 354 38 38 VAL CB C 35.277 0.042 1 355 38 38 VAL CG1 C 22.751 0.049 2 356 38 38 VAL CG2 C 19.775 0.014 2 357 38 38 VAL N N 125.765 0.055 1 358 39 39 PHE H H 9.222 0.007 1 359 39 39 PHE HA H 5.494 0.018 1 360 39 39 PHE HB2 H 3.249 0.008 2 361 39 39 PHE HB3 H 3.060 0.013 2 362 39 39 PHE HD1 H 7.087 0.011 3 363 39 39 PHE HD2 H 7.087 0.011 3 364 39 39 PHE HE1 H 6.885 0.012 3 365 39 39 PHE HE2 H 6.885 0.012 3 366 39 39 PHE C C 173.198 0.0 1 367 39 39 PHE CA C 55.922 0.068 1 368 39 39 PHE CB C 38.407 0.055 1 369 39 39 PHE CD1 C 131.766 0.04 3 370 39 39 PHE CD2 C 131.766 0.04 3 371 39 39 PHE CE1 C 130.689 0.043 3 372 39 39 PHE CE2 C 130.689 0.043 3 373 39 39 PHE N N 128.378 0.082 1 374 40 40 ALA H H 8.838 0.015 1 375 40 40 ALA HA H 4.622 0.014 1 376 40 40 ALA HB H 1.041 0.013 1 377 40 40 ALA CA C 48.751 0.061 1 378 40 40 ALA CB C 21.534 0.13 1 379 40 40 ALA N N 125.409 0.068 1 380 41 41 PRO HA H 5.028 0.013 1 381 41 41 PRO HB2 H 1.590 0.01 2 382 41 41 PRO HB3 H 1.569 0.01 2 383 41 41 PRO C C 177.321 0.0 1 384 41 41 PRO CA C 60.934 0.094 1 385 41 41 PRO CB C 30.801 0.022 1 386 42 42 ASN H H 7.059 0.005 1 387 42 42 ASN HA H 4.730 0.019 1 388 42 42 ASN HB2 H 3.269 0.013 2 389 42 42 ASN HB3 H 2.488 0.011 2 390 42 42 ASN HD21 H 7.451 0.008 1 391 42 42 ASN HD22 H 6.838 0.004 1 392 42 42 ASN C C 175.495 0.0 1 393 42 42 ASN CA C 51.222 0.097 1 394 42 42 ASN CB C 38.488 0.031 1 395 42 42 ASN CG C 175.951 0.0 1 396 42 42 ASN N N 120.321 0.078 1 397 42 42 ASN ND2 N 109.235 0.065 1 398 43 43 ASP H H 8.872 0.006 1 399 43 43 ASP HA H 4.638 0.019 1 400 43 43 ASP HB2 H 2.656 0.011 2 401 43 43 ASP HB3 H 2.515 0.019 2 402 43 43 ASP C C 179.834 0.0 1 403 43 43 ASP CA C 58.464 0.04 1 404 43 43 ASP CB C 39.368 0.059 1 405 43 43 ASP N N 120.687 0.086 1 406 44 44 ASP H H 8.025 0.009 1 407 44 44 ASP HA H 4.389 0.009 1 408 44 44 ASP HB2 H 2.676 0.016 2 409 44 44 ASP HB3 H 2.644 0.027 2 410 44 44 ASP C C 177.810 0.0 1 411 44 44 ASP CA C 57.224 0.03 1 412 44 44 ASP CB C 40.026 0.107 1 413 44 44 ASP N N 122.204 0.176 1 414 45 45 ALA H H 8.078 0.004 1 415 45 45 ALA HA H 4.048 0.008 1 416 45 45 ALA HB H 1.345 0.006 1 417 45 45 ALA C C 181.785 0.0 1 418 45 45 ALA CA C 55.482 0.045 1 419 45 45 ALA CB C 19.242 0.061 1 420 45 45 ALA N N 123.808 0.05 1 421 46 46 PHE H H 7.920 0.01 1 422 46 46 PHE HA H 4.056 0.012 1 423 46 46 PHE HB2 H 2.979 0.017 2 424 46 46 PHE HB3 H 3.134 0.02 2 425 46 46 PHE C C 178.335 0.0 1 426 46 46 PHE CA C 62.582 0.034 1 427 46 46 PHE CB C 39.878 0.092 1 428 46 46 PHE N N 117.199 0.047 1 429 47 47 ALA H H 8.105 0.008 1 430 47 47 ALA HA H 4.322 0.006 1 431 47 47 ALA HB H 1.587 0.009 1 432 47 47 ALA C C 177.567 0.0 1 433 47 47 ALA CA C 54.035 0.037 1 434 47 47 ALA CB C 18.353 0.033 1 435 47 47 ALA N N 121.526 0.093 1 436 48 48 LYS H H 7.213 0.012 1 437 48 48 LYS HA H 4.272 0.007 1 438 48 48 LYS HB2 H 1.997 0.023 2 439 48 48 LYS HB3 H 1.929 0.028 2 440 48 48 LYS HG2 H 1.544 0.01 2 441 48 48 LYS HG3 H 1.849 0.012 2 442 48 48 LYS HD2 H 1.820 0.008 1 443 48 48 LYS HD3 H 1.820 0.008 1 444 48 48 LYS HE2 H 3.095 0.007 2 445 48 48 LYS HE3 H 3.095 0.007 2 446 48 48 LYS C C 178.141 0.0 1 447 48 48 LYS CA C 57.358 0.041 1 448 48 48 LYS CB C 33.522 0.039 1 449 48 48 LYS CG C 25.579 0.044 1 450 48 48 LYS CD C 30.232 0.05 1 451 48 48 LYS CE C 42.546 0.084 1 452 48 48 LYS N N 114.571 0.072 1 453 49 49 LEU H H 7.383 0.007 1 454 49 49 LEU HA H 4.523 0.01 1 455 49 49 LEU HB2 H 2.061 0.011 2 456 49 49 LEU HB3 H 1.335 0.013 2 457 49 49 LEU HG H 1.941 0.012 1 458 49 49 LEU HD1 H 0.928 0.016 2 459 49 49 LEU HD2 H 1.015 0.017 2 460 49 49 LEU CA C 53.628 0.034 1 461 49 49 LEU CB C 40.483 0.046 1 462 49 49 LEU CG C 27.021 0.051 1 463 49 49 LEU CD1 C 22.843 0.031 2 464 49 49 LEU CD2 C 25.795 0.051 2 465 49 49 LEU N N 119.597 0.028 1 466 50 50 PRO HA H 4.449 0.004 1 467 50 50 PRO HB2 H 1.796 0.002 2 468 50 50 PRO HB3 H 2.410 0.002 2 469 50 50 PRO HG2 H 2.065 0.002 2 470 50 50 PRO HG3 H 2.098 0.001 2 471 50 50 PRO HD2 H 3.978 0.003 2 472 50 50 PRO HD3 H 3.512 0.003 2 473 50 50 PRO CA C 63.089 0.037 1 474 50 50 PRO CB C 31.348 0.016 1 475 50 50 PRO CG C 28.227 0.002 1 476 50 50 PRO CD C 50.075 0.154 1 477 51 51 ASP HA H 4.446 0.002 1 478 51 51 ASP HB2 H 2.707 0.003 2 479 51 51 ASP HB3 H 2.638 0.001 2 480 51 51 ASP CA C 56.650 0.093 1 481 51 51 ASP CB C 40.776 0.021 1 482 52 52 GLY HA2 H 3.891 0.19 2 483 52 52 GLY HA3 H 4.313 0.007 2 484 52 52 GLY C C 175.886 0.0 1 485 52 52 GLY CA C 45.715 0.059 1 486 53 53 THR H H 8.088 0.003 1 487 53 53 THR HA H 3.945 0.012 1 488 53 53 THR HB H 4.203 0.019 1 489 53 53 THR HG2 H 1.203 0.018 1 490 53 53 THR C C 176.083 0.0 1 491 53 53 THR CA C 67.579 0.047 1 492 53 53 THR CB C 68.282 0.051 1 493 53 53 THR CG2 C 21.873 0.061 1 494 53 53 THR N N 118.861 0.076 1 495 54 54 ILE H H 8.643 0.019 1 496 54 54 ILE HA H 3.802 0.016 1 497 54 54 ILE HB H 1.978 0.007 1 498 54 54 ILE HG12 H 1.598 0.003 2 499 54 54 ILE HG13 H 1.331 0.157 2 500 54 54 ILE HG2 H 0.838 0.007 1 501 54 54 ILE HD1 H 0.882 0.007 1 502 54 54 ILE C C 176.897 0.0 1 503 54 54 ILE CA C 64.177 0.104 1 504 54 54 ILE CB C 36.911 0.06 1 505 54 54 ILE CG1 C 28.937 0.057 1 506 54 54 ILE CG2 C 17.342 0.016 1 507 54 54 ILE CD1 C 12.462 0.071 1 508 54 54 ILE N N 121.247 0.174 1 509 55 55 THR H H 7.869 0.005 1 510 55 55 THR HA H 3.831 0.014 1 511 55 55 THR HB H 4.048 0.01 1 512 55 55 THR HG2 H 1.187 0.011 1 513 55 55 THR C C 176.128 0.0 1 514 55 55 THR CA C 66.212 0.054 1 515 55 55 THR CB C 68.478 0.055 1 516 55 55 THR CG2 C 22.188 0.101 1 517 55 55 THR N N 115.546 0.078 1 518 56 56 SER H H 7.681 0.01 1 519 56 56 SER HA H 4.200 0.01 1 520 56 56 SER HB2 H 3.998 0.007 2 521 56 56 SER HB3 H 3.948 0.005 2 522 56 56 SER C C 176.888 0.0 1 523 56 56 SER CA C 61.762 0.061 1 524 56 56 SER CB C 62.973 0.046 1 525 56 56 SER N N 115.388 0.054 1 526 57 57 LEU H H 8.141 0.009 1 527 57 57 LEU HA H 4.157 0.01 1 528 57 57 LEU HB2 H 2.047 0.01 2 529 57 57 LEU HB3 H 1.357 0.011 2 530 57 57 LEU HG H 1.937 0.009 1 531 57 57 LEU HD1 H 0.798 0.016 2 532 57 57 LEU HD2 H 0.794 0.011 2 533 57 57 LEU C C 179.036 0.0 1 534 57 57 LEU CA C 58.328 0.115 1 535 57 57 LEU CB C 42.399 0.043 1 536 57 57 LEU CG C 26.719 0.07 1 537 57 57 LEU CD1 C 25.118 0.073 2 538 57 57 LEU CD2 C 22.948 0.054 2 539 57 57 LEU N N 122.269 0.072 1 540 58 58 VAL H H 8.366 0.006 1 541 58 58 VAL HA H 3.716 0.009 1 542 58 58 VAL HB H 2.224 0.012 1 543 58 58 VAL HG1 H 0.902 0.008 2 544 58 58 VAL HG2 H 0.942 0.029 2 545 58 58 VAL C C 176.772 0.0 1 546 58 58 VAL CA C 65.394 0.022 1 547 58 58 VAL CB C 31.411 0.074 1 548 58 58 VAL CG1 C 20.820 0.087 2 549 58 58 VAL CG2 C 21.526 0.106 2 550 58 58 VAL N N 115.422 0.074 1 551 59 59 GLN H H 7.249 0.008 1 552 59 59 GLN HA H 4.237 0.02 1 553 59 59 GLN HB2 H 2.278 0.073 2 554 59 59 GLN HB3 H 2.086 0.01 2 555 59 59 GLN HG2 H 2.433 0.008 2 556 59 59 GLN HG3 H 2.616 0.009 2 557 59 59 GLN HE21 H 7.378 0.006 1 558 59 59 GLN HE22 H 6.818 0.003 1 559 59 59 GLN C C 175.168 0.0 1 560 59 59 GLN CA C 55.970 0.034 1 561 59 59 GLN CB C 28.745 0.036 1 562 59 59 GLN CG C 34.403 0.068 1 563 59 59 GLN CD C 180.510 0.012 1 564 59 59 GLN N N 114.423 0.038 1 565 59 59 GLN NE2 N 111.548 0.288 1 566 60 60 ASN H H 7.812 0.005 1 567 60 60 ASN HA H 5.064 0.011 1 568 60 60 ASN HB2 H 3.147 0.008 2 569 60 60 ASN HB3 H 2.623 0.008 2 570 60 60 ASN HD21 H 7.766 0.002 1 571 60 60 ASN HD22 H 6.844 0.002 1 572 60 60 ASN CA C 50.297 0.064 1 573 60 60 ASN CB C 39.194 0.202 1 574 60 60 ASN CG C 178.012 0.005 1 575 60 60 ASN N N 118.826 0.05 1 576 60 60 ASN ND2 N 112.627 0.068 1 577 61 61 PRO HA H 4.241 0.011 1 578 61 61 PRO HB2 H 2.429 0.006 2 579 61 61 PRO HB3 H 2.109 0.008 2 580 61 61 PRO HG2 H 2.158 0.157 2 581 61 61 PRO HG3 H 1.928 0.003 2 582 61 61 PRO HD2 H 3.616 0.003 2 583 61 61 PRO HD3 H 3.617 0.003 2 584 61 61 PRO CA C 67.051 0.059 1 585 61 61 PRO CB C 29.443 0.11 1 586 61 61 PRO CG C 27.741 0.058 1 587 61 61 PRO CD C 49.433 0.015 1 588 62 62 PRO HA H 4.403 0.012 1 589 62 62 PRO HB2 H 1.870 0.012 2 590 62 62 PRO HB3 H 2.404 0.077 2 591 62 62 PRO HG2 H 2.174 0.005 2 592 62 62 PRO HG3 H 2.022 0.005 2 593 62 62 PRO HD2 H 3.742 0.014 2 594 62 62 PRO HD3 H 3.737 0.029 2 595 62 62 PRO C C 179.985 0.0 1 596 62 62 PRO CA C 66.414 0.083 1 597 62 62 PRO CB C 31.429 0.133 1 598 62 62 PRO CG C 28.642 0.024 1 599 62 62 PRO CD C 50.196 0.046 1 600 63 63 GLN H H 7.556 0.008 1 601 63 63 GLN HA H 4.214 0.008 1 602 63 63 GLN HB2 H 2.088 0.015 2 603 63 63 GLN HB3 H 2.088 0.015 2 604 63 63 GLN HG2 H 2.368 0.008 2 605 63 63 GLN HG3 H 2.366 0.007 2 606 63 63 GLN HE21 H 7.275 0.013 1 607 63 63 GLN HE22 H 6.818 0.003 1 608 63 63 GLN C C 178.124 0.0 1 609 63 63 GLN CA C 58.164 0.034 1 610 63 63 GLN CB C 28.691 0.049 1 611 63 63 GLN CG C 33.467 0.122 1 612 63 63 GLN CD C 179.087 0.003 1 613 63 63 GLN N N 118.119 0.085 1 614 63 63 GLN NE2 N 110.535 0.049 1 615 64 64 LEU H H 7.900 0.01 1 616 64 64 LEU HA H 4.072 0.007 1 617 64 64 LEU HB2 H 1.645 0.021 2 618 64 64 LEU HB3 H 1.917 0.016 2 619 64 64 LEU HG H 1.497 0.009 1 620 64 64 LEU HD1 H 0.862 0.008 2 621 64 64 LEU HD2 H 0.885 0.017 2 622 64 64 LEU C C 178.503 0.0 1 623 64 64 LEU CA C 57.761 0.06 1 624 64 64 LEU CB C 40.974 0.036 1 625 64 64 LEU CG C 26.837 0.113 1 626 64 64 LEU CD1 C 26.509 0.062 2 627 64 64 LEU CD2 C 21.566 0.147 2 628 64 64 LEU N N 120.620 0.034 1 629 65 65 GLY H H 8.987 0.006 1 630 65 65 GLY HA2 H 3.564 0.013 2 631 65 65 GLY HA3 H 3.997 0.159 2 632 65 65 GLY C C 174.507 0.0 1 633 65 65 GLY CA C 47.744 0.05 1 634 65 65 GLY N N 104.774 0.047 1 635 66 66 ARG H H 7.395 0.006 1 636 66 66 ARG HA H 3.907 0.01 1 637 66 66 ARG HB2 H 1.955 0.01 2 638 66 66 ARG HB3 H 1.959 0.006 2 639 66 66 ARG HG2 H 1.531 0.008 2 640 66 66 ARG HG3 H 1.877 0.008 2 641 66 66 ARG HD2 H 3.213 0.011 2 642 66 66 ARG HD3 H 3.213 0.011 2 643 66 66 ARG C C 176.903 0.0 1 644 66 66 ARG CA C 60.522 0.138 1 645 66 66 ARG CB C 30.309 0.057 1 646 66 66 ARG CG C 28.027 0.039 1 647 66 66 ARG CD C 43.908 0.08 1 648 66 66 ARG N N 121.092 0.057 1 649 67 67 ILE H H 7.433 0.008 1 650 67 67 ILE HA H 3.854 0.006 1 651 67 67 ILE HB H 2.029 0.014 1 652 67 67 ILE HG12 H 1.797 0.01 2 653 67 67 ILE HG13 H 1.304 0.013 2 654 67 67 ILE HG2 H 1.047 0.014 1 655 67 67 ILE HD1 H 0.928 0.005 1 656 67 67 ILE C C 179.923 0.0 1 657 67 67 ILE CA C 63.961 0.07 1 658 67 67 ILE CB C 38.346 0.091 1 659 67 67 ILE CG1 C 29.786 0.054 1 660 67 67 ILE CG2 C 16.737 0.021 1 661 67 67 ILE CD1 C 14.464 0.033 1 662 67 67 ILE N N 115.722 0.105 1 663 68 68 LEU H H 8.694 0.007 1 664 68 68 LEU HA H 4.067 0.007 1 665 68 68 LEU HB2 H 1.868 0.004 2 666 68 68 LEU HB3 H 1.144 0.02 2 667 68 68 LEU HG H 1.823 0.016 1 668 68 68 LEU HD1 H 0.628 0.009 2 669 68 68 LEU HD2 H 0.646 0.012 2 670 68 68 LEU C C 175.769 0.0 1 671 68 68 LEU CA C 58.323 0.049 1 672 68 68 LEU CB C 41.678 0.06 1 673 68 68 LEU CG C 26.668 0.065 1 674 68 68 LEU CD1 C 21.272 0.035 2 675 68 68 LEU CD2 C 26.799 0.04 2 676 68 68 LEU N N 120.189 0.045 1 677 69 69 LYS H H 8.377 0.006 1 678 69 69 LYS HA H 3.906 0.013 1 679 69 69 LYS HB2 H 1.740 0.024 2 680 69 69 LYS HB3 H 1.955 0.013 2 681 69 69 LYS C C 177.858 0.0 1 682 69 69 LYS CA C 60.648 0.023 1 683 69 69 LYS CB C 31.825 0.262 1 684 69 69 LYS N N 116.785 0.032 1 685 70 70 TYR H H 7.773 0.003 1 686 70 70 TYR HA H 4.799 0.01 1 687 70 70 TYR HB2 H 3.209 0.014 2 688 70 70 TYR HB3 H 3.206 0.006 2 689 70 70 TYR C C 172.734 0.0 1 690 70 70 TYR CA C 58.241 0.051 1 691 70 70 TYR CB C 38.527 0.078 1 692 70 70 TYR N N 120.329 0.057 1 693 71 71 HIS H H 7.847 0.005 1 694 71 71 HIS HA H 4.419 0.02 1 695 71 71 HIS HB2 H 3.231 0.009 2 696 71 71 HIS HB3 H 3.231 0.009 2 697 71 71 HIS C C 173.463 0.0 1 698 71 71 HIS CA C 58.322 0.054 1 699 71 71 HIS CB C 28.068 0.079 1 700 71 71 HIS N N 109.391 0.03 1 701 72 72 VAL H H 7.357 0.011 1 702 72 72 VAL HA H 4.987 0.013 1 703 72 72 VAL HB H 1.899 0.003 1 704 72 72 VAL HG1 H 0.968 0.011 2 705 72 72 VAL HG2 H 0.873 0.017 2 706 72 72 VAL C C 173.219 0.0 1 707 72 72 VAL CA C 61.038 0.063 1 708 72 72 VAL CB C 34.651 0.05 1 709 72 72 VAL CG1 C 20.722 0.064 2 710 72 72 VAL CG2 C 23.565 0.042 2 711 72 72 VAL N N 117.424 0.056 1 712 73 73 VAL H H 9.381 0.004 1 713 73 73 VAL HA H 4.409 0.01 1 714 73 73 VAL HB H 2.034 0.016 1 715 73 73 VAL HG1 H 1.148 0.014 2 716 73 73 VAL HG2 H 0.869 0.013 2 717 73 73 VAL C C 174.931 0.0 1 718 73 73 VAL CA C 60.160 0.03 1 719 73 73 VAL CB C 36.819 0.077 1 720 73 73 VAL CG1 C 21.253 0.041 2 721 73 73 VAL CG2 C 22.146 0.037 2 722 73 73 VAL N N 127.122 0.05 1 723 74 74 ALA H H 9.299 0.008 1 724 74 74 ALA HA H 4.555 0.021 1 725 74 74 ALA HB H 1.431 0.011 1 726 74 74 ALA C C 176.786 0.0 1 727 74 74 ALA CA C 53.265 0.061 1 728 74 74 ALA CB C 18.300 0.049 1 729 74 74 ALA N N 128.823 0.033 1 730 75 75 GLY H H 7.927 0.004 1 731 75 75 GLY HA2 H 4.060 0.009 2 732 75 75 GLY HA3 H 3.087 0.016 2 733 75 75 GLY C C 170.903 0.0 1 734 75 75 GLY CA C 43.392 0.05 1 735 75 75 GLY N N 114.098 0.073 1 736 76 76 ALA H H 7.864 0.006 1 737 76 76 ALA HA H 4.106 0.017 1 738 76 76 ALA HB H 0.968 0.009 1 739 76 76 ALA CA C 50.088 0.062 1 740 76 76 ALA CB C 19.051 0.05 1 741 76 76 ALA N N 123.357 0.051 1 742 77 77 TYR H H 8.444 0.007 1 743 77 77 TYR HA H 4.944 0.011 1 744 77 77 TYR HB2 H 2.777 0.053 2 745 77 77 TYR HB3 H 2.700 0.021 2 746 77 77 TYR HD1 H 6.845 0.006 3 747 77 77 TYR HD2 H 6.845 0.006 3 748 77 77 TYR HE1 H 6.840 0.009 3 749 77 77 TYR HE2 H 6.840 0.009 3 750 77 77 TYR C C 174.775 0.0 1 751 77 77 TYR CA C 56.362 0.054 1 752 77 77 TYR CB C 40.567 0.133 1 753 77 77 TYR CD1 C 132.596 0.068 3 754 77 77 TYR CD2 C 132.596 0.068 3 755 77 77 TYR CE1 C 118.274 0.058 3 756 77 77 TYR CE2 C 118.274 0.058 3 757 77 77 TYR N N 124.299 0.07 1 758 78 78 LYS H H 9.085 0.006 1 759 78 78 LYS HA H 4.589 0.014 1 760 78 78 LYS HB2 H 1.777 0.015 2 761 78 78 LYS HB3 H 2.362 0.009 2 762 78 78 LYS HG2 H 1.218 0.01 2 763 78 78 LYS HG3 H 1.682 0.008 2 764 78 78 LYS HD2 H 1.710 0.008 2 765 78 78 LYS HD3 H 1.710 0.007 2 766 78 78 LYS HE2 H 2.906 0.009 2 767 78 78 LYS HE3 H 2.907 0.007 2 768 78 78 LYS C C 177.527 0.0 1 769 78 78 LYS CA C 56.119 0.065 1 770 78 78 LYS CB C 34.154 0.067 1 771 78 78 LYS CG C 27.455 0.027 1 772 78 78 LYS CD C 29.739 0.034 1 773 78 78 LYS CE C 42.321 0.09 1 774 78 78 LYS N N 123.598 0.059 1 775 79 79 ALA H H 11.654 0.01 1 776 79 79 ALA HA H 3.730 0.007 1 777 79 79 ALA HB H 1.453 0.008 1 778 79 79 ALA C C 179.902 0.0 1 779 79 79 ALA CA C 56.953 0.01 1 780 79 79 ALA CB C 17.370 0.041 1 781 79 79 ALA N N 129.562 0.041 1 782 80 80 THR H H 8.853 0.009 1 783 80 80 THR HA H 3.905 0.007 1 784 80 80 THR HB H 4.091 0.005 1 785 80 80 THR HG2 H 1.260 0.009 1 786 80 80 THR C C 176.958 0.0 1 787 80 80 THR CA C 65.388 0.058 1 788 80 80 THR CB C 68.389 0.032 1 789 80 80 THR CG2 C 21.573 0.064 1 790 80 80 THR N N 109.301 0.049 1 791 81 81 ASP H H 7.022 0.01 1 792 81 81 ASP HA H 4.491 0.011 1 793 81 81 ASP HB2 H 2.932 0.104 2 794 81 81 ASP HB3 H 3.141 0.007 2 795 81 81 ASP C C 177.691 0.0 1 796 81 81 ASP CA C 57.325 0.062 1 797 81 81 ASP CB C 41.863 0.155 1 798 81 81 ASP N N 121.335 0.06 1 799 82 82 LEU H H 8.338 0.004 1 800 82 82 LEU HA H 3.751 0.013 1 801 82 82 LEU HB2 H 1.967 0.017 2 802 82 82 LEU HB3 H 1.491 0.34 2 803 82 82 LEU HG H 1.737 0.005 1 804 82 82 LEU HD1 H 0.757 0.019 2 805 82 82 LEU HD2 H 0.607 0.009 2 806 82 82 LEU C C 178.385 0.0 1 807 82 82 LEU CA C 57.837 0.052 1 808 82 82 LEU CB C 41.601 0.029 1 809 82 82 LEU CG C 26.309 0.058 1 810 82 82 LEU CD1 C 23.792 0.027 2 811 82 82 LEU CD2 C 26.768 0.065 2 812 82 82 LEU N N 119.346 0.027 1 813 83 83 LYS H H 8.144 0.008 1 814 83 83 LYS HA H 3.737 0.005 1 815 83 83 LYS HB2 H 1.757 0.007 2 816 83 83 LYS HB3 H 1.828 0.004 2 817 83 83 LYS HG2 H 1.428 0.007 2 818 83 83 LYS HG3 H 1.430 0.008 2 819 83 83 LYS HD2 H 1.683 0.009 2 820 83 83 LYS HD3 H 1.680 0.005 2 821 83 83 LYS HE2 H 2.945 0.016 2 822 83 83 LYS HE3 H 2.945 0.016 2 823 83 83 LYS C C 178.180 0.0 1 824 83 83 LYS CA C 59.143 0.08 1 825 83 83 LYS CB C 32.425 0.049 1 826 83 83 LYS CG C 25.140 0.039 1 827 83 83 LYS CD C 29.346 0.065 1 828 83 83 LYS CE C 42.348 0.032 1 829 83 83 LYS N N 117.263 0.027 1 830 84 84 ARG H H 7.240 0.015 1 831 84 84 ARG HA H 4.035 0.004 1 832 84 84 ARG HB2 H 1.945 0.01 2 833 84 84 ARG HB3 H 2.020 0.007 2 834 84 84 ARG HG2 H 1.727 0.008 2 835 84 84 ARG HG3 H 1.568 0.007 2 836 84 84 ARG HD2 H 3.315 0.013 2 837 84 84 ARG HD3 H 3.232 0.009 2 838 84 84 ARG C C 178.309 0.0 1 839 84 84 ARG CA C 58.623 0.05 1 840 84 84 ARG CB C 30.276 0.058 1 841 84 84 ARG CG C 27.489 0.046 1 842 84 84 ARG CD C 43.145 0.012 1 843 84 84 ARG N N 117.903 0.075 1 844 85 85 MET H H 8.104 0.01 1 845 85 85 MET HA H 4.102 0.008 1 846 85 85 MET HB2 H 2.252 0.009 2 847 85 85 MET HB3 H 1.944 0.006 2 848 85 85 MET HG2 H 2.629 0.011 2 849 85 85 MET HG3 H 2.475 0.007 2 850 85 85 MET C C 179.108 0.0 1 851 85 85 MET CA C 58.435 0.042 1 852 85 85 MET CB C 34.824 0.055 1 853 85 85 MET CG C 31.817 0.085 1 854 85 85 MET N N 117.328 0.017 1 855 86 86 GLY H H 8.273 0.007 1 856 86 86 GLY HA2 H 3.671 0.007 2 857 86 86 GLY HA3 H 4.280 0.012 2 858 86 86 GLY C C 172.601 0.0 1 859 86 86 GLY CA C 46.928 0.028 1 860 86 86 GLY N N 107.755 0.045 1 861 87 87 ILE H H 7.357 0.01 1 862 87 87 ILE HA H 4.975 0.007 1 863 87 87 ILE HB H 1.841 0.007 1 864 87 87 ILE HG12 H 1.399 0.005 2 865 87 87 ILE HG13 H 1.031 0.006 2 866 87 87 ILE HG2 H 0.786 0.01 1 867 87 87 ILE HD1 H 0.837 0.005 1 868 87 87 ILE C C 173.521 0.0 1 869 87 87 ILE CA C 59.947 0.064 1 870 87 87 ILE CB C 41.313 0.043 1 871 87 87 ILE CG1 C 27.964 0.067 1 872 87 87 ILE CG2 C 16.430 0.064 1 873 87 87 ILE CD1 C 13.847 0.101 1 874 87 87 ILE N N 120.798 0.041 1 875 88 88 VAL H H 8.038 0.004 1 876 88 88 VAL HA H 4.634 0.011 1 877 88 88 VAL HB H 2.104 0.008 1 878 88 88 VAL HG1 H 0.801 0.004 2 879 88 88 VAL HG2 H 0.695 0.013 2 880 88 88 VAL C C 174.207 0.0 1 881 88 88 VAL CA C 59.115 0.07 1 882 88 88 VAL CB C 35.471 0.063 1 883 88 88 VAL CG1 C 19.918 0.038 2 884 88 88 VAL CG2 C 22.963 0.049 2 885 88 88 VAL N N 116.925 0.064 1 886 89 89 THR H H 9.131 0.016 1 887 89 89 THR HA H 4.259 0.014 1 888 89 89 THR HB H 4.008 0.004 1 889 89 89 THR HG2 H 1.307 0.011 1 890 89 89 THR C C 173.780 0.0 1 891 89 89 THR CA C 63.363 0.067 1 892 89 89 THR CB C 69.451 0.071 1 893 89 89 THR CG2 C 21.658 0.041 1 894 89 89 THR N N 119.870 0.066 1 895 90 90 SER H H 8.273 0.009 1 896 90 90 SER HA H 4.969 0.012 1 897 90 90 SER HB2 H 4.009 0.012 2 898 90 90 SER HB3 H 5.084 0.001 2 899 90 90 SER C C 176.806 0.0 1 900 90 90 SER CA C 59.063 0.055 1 901 90 90 SER CB C 67.312 0.026 1 902 90 90 SER N N 122.924 0.061 1 903 91 91 LEU H H 9.584 0.008 1 904 91 91 LEU HA H 4.215 0.015 1 905 91 91 LEU HB2 H 1.634 0.084 2 906 91 91 LEU HB3 H 1.924 0.008 2 907 91 91 LEU HG H 1.795 0.008 1 908 91 91 LEU HD1 H 0.987 0.009 2 909 91 91 LEU HD2 H 0.897 0.006 2 910 91 91 LEU C C 178.910 0.0 1 911 91 91 LEU CA C 57.475 0.147 1 912 91 91 LEU CB C 42.275 0.056 1 913 91 91 LEU CG C 27.470 0.034 1 914 91 91 LEU CD1 C 22.993 0.086 2 915 91 91 LEU CD2 C 25.022 0.054 2 916 91 91 LEU N N 121.955 0.043 1 917 92 92 GLU H H 7.432 0.006 1 918 92 92 GLU HA H 3.914 0.011 1 919 92 92 GLU HB2 H 2.581 0.004 2 920 92 92 GLU HB3 H 1.802 0.007 2 921 92 92 GLU HG2 H 2.542 0.023 2 922 92 92 GLU HG3 H 2.326 0.01 2 923 92 92 GLU C C 176.091 0.0 1 924 92 92 GLU CA C 58.597 0.073 1 925 92 92 GLU CB C 28.737 0.023 1 926 92 92 GLU CG C 36.505 0.071 1 927 92 92 GLU N N 119.001 0.062 1 928 93 93 GLY H H 7.545 0.006 1 929 93 93 GLY HA2 H 4.580 0.019 2 930 93 93 GLY HA3 H 3.412 0.012 2 931 93 93 GLY C C 174.980 0.0 1 932 93 93 GLY CA C 44.562 0.037 1 933 93 93 GLY N N 106.666 0.047 1 934 94 94 SER H H 8.437 0.012 1 935 94 94 SER HA H 4.763 0.014 1 936 94 94 SER HB2 H 3.962 0.011 2 937 94 94 SER HB3 H 3.908 0.002 2 938 94 94 SER C C 175.482 0.0 1 939 94 94 SER CA C 59.762 0.042 1 940 94 94 SER CB C 63.735 0.023 1 941 94 94 SER N N 117.390 0.05 1 942 95 95 THR H H 8.888 0.008 1 943 95 95 THR HA H 5.041 0.011 1 944 95 95 THR HB H 4.118 0.01 1 945 95 95 THR HG2 H 1.258 0.009 1 946 95 95 THR C C 174.490 0.0 1 947 95 95 THR CA C 61.428 0.042 1 948 95 95 THR CB C 71.128 0.092 1 949 95 95 THR CG2 C 22.167 0.024 1 950 95 95 THR N N 116.514 0.058 1 951 96 96 ILE H H 9.107 0.009 1 952 96 96 ILE HA H 4.454 0.006 1 953 96 96 ILE HB H 1.592 0.011 1 954 96 96 ILE HG12 H 0.610 0.108 2 955 96 96 ILE HG13 H 1.259 0.005 2 956 96 96 ILE HG2 H 0.436 0.012 1 957 96 96 ILE HD1 H 0.545 0.009 1 958 96 96 ILE CA C 58.233 0.051 1 959 96 96 ILE CB C 41.086 0.047 1 960 96 96 ILE CG1 C 26.890 0.044 1 961 96 96 ILE CG2 C 18.543 0.064 1 962 96 96 ILE CD1 C 12.897 0.229 1 963 96 96 ILE N N 122.884 0.04 1 964 97 97 PRO HA H 4.858 0.017 1 965 97 97 PRO HB2 H 2.179 0.011 2 966 97 97 PRO HB3 H 1.805 0.011 2 967 97 97 PRO HG2 H 2.077 0.014 2 968 97 97 PRO HG3 H 2.077 0.015 2 969 97 97 PRO HD2 H 3.506 0.007 2 970 97 97 PRO HD3 H 3.505 0.008 2 971 97 97 PRO C C 175.026 0.0 1 972 97 97 PRO CA C 61.980 0.07 1 973 97 97 PRO CB C 32.193 0.078 1 974 97 97 PRO CG C 27.313 0.033 1 975 97 97 PRO CD C 50.509 0.148 1 976 98 98 ILE H H 8.091 0.018 1 977 98 98 ILE HA H 4.757 0.015 1 978 98 98 ILE HB H 1.620 0.013 1 979 98 98 ILE HG12 H 1.319 0.026 2 980 98 98 ILE HG13 H 1.186 0.009 2 981 98 98 ILE HG2 H 0.699 0.014 1 982 98 98 ILE HD1 H 0.548 0.013 1 983 98 98 ILE C C 175.576 0.0 1 984 98 98 ILE CA C 58.331 0.046 1 985 98 98 ILE CB C 38.126 0.031 1 986 98 98 ILE CG1 C 26.249 0.021 1 987 98 98 ILE CG2 C 18.238 0.058 1 988 98 98 ILE CD1 C 12.069 0.049 1 989 98 98 ILE N N 123.020 0.078 1 990 99 99 HIS H H 9.083 0.002 1 991 99 99 HIS HA H 4.920 0.019 1 992 99 99 HIS HB2 H 3.215 0.005 2 993 99 99 HIS HB3 H 3.042 0.018 2 994 99 99 HIS C C 172.886 0.0 1 995 99 99 HIS CA C 54.426 0.089 1 996 99 99 HIS CB C 32.158 0.057 1 997 99 99 HIS N N 125.553 0.036 1 998 100 100 GLY H H 8.224 0.015 1 999 100 100 GLY HA2 H 3.665 0.008 2 1000 100 100 GLY HA3 H 4.176 0.021 2 1001 100 100 GLY C C 172.448 0.0 1 1002 100 100 GLY CA C 44.871 0.085 1 1003 100 100 GLY N N 105.999 0.089 1 1004 101 101 ASP H H 7.530 0.009 1 1005 101 101 ASP HA H 4.466 0.011 1 1006 101 101 ASP HB2 H 2.657 0.004 2 1007 101 101 ASP HB3 H 2.526 0.008 2 1008 101 101 ASP C C 173.953 0.0 1 1009 101 101 ASP CA C 55.800 0.045 1 1010 101 101 ASP CB C 42.323 0.033 1 1011 101 101 ASP N N 115.956 0.047 1 1012 102 102 ASN H H 8.065 0.004 1 1013 102 102 ASN HA H 4.756 0.002 1 1014 102 102 ASN HB2 H 2.801 0.005 2 1015 102 102 ASN HB3 H 2.627 0.008 2 1016 102 102 ASN HD21 H 6.830 0.005 1 1017 102 102 ASN HD22 H 7.594 0.006 1 1018 102 102 ASN CA C 51.188 0.088 1 1019 102 102 ASN CB C 39.489 0.064 1 1020 102 102 ASN CG C 177.758 0.006 1 1021 102 102 ASN N N 115.900 0.034 1 1022 102 102 ASN ND2 N 112.447 0.009 1 1023 103 103 PRO HA H 4.797 0.018 1 1024 103 103 PRO HB2 H 2.377 0.007 2 1025 103 103 PRO HB3 H 2.242 0.073 2 1026 103 103 PRO HG2 H 1.907 0.006 2 1027 103 103 PRO HG3 H 1.772 0.007 2 1028 103 103 PRO HD2 H 3.474 0.014 2 1029 103 103 PRO HD3 H 3.613 0.011 2 1030 103 103 PRO C C 175.840 0.0 1 1031 103 103 PRO CA C 63.230 0.031 1 1032 103 103 PRO CB C 35.152 0.054 1 1033 103 103 PRO CG C 25.120 0.07 1 1034 103 103 PRO CD C 50.554 0.011 1 1035 104 104 LEU H H 8.672 0.006 1 1036 104 104 LEU HA H 4.014 0.006 1 1037 104 104 LEU HB2 H 1.339 0.007 2 1038 104 104 LEU HB3 H 1.389 0.025 2 1039 104 104 LEU HG H 1.490 0.01 1 1040 104 104 LEU HD1 H 0.720 0.011 2 1041 104 104 LEU HD2 H 0.626 0.008 2 1042 104 104 LEU C C 174.499 0.0 1 1043 104 104 LEU CA C 55.263 0.071 1 1044 104 104 LEU CB C 43.318 0.036 1 1045 104 104 LEU CG C 26.688 0.019 1 1046 104 104 LEU CD1 C 24.693 0.031 2 1047 104 104 LEU CD2 C 25.364 0.034 2 1048 104 104 LEU N N 122.575 0.123 1 1049 105 105 GLU H H 8.314 0.007 1 1050 105 105 GLU HA H 4.841 0.021 1 1051 105 105 GLU HB2 H 1.512 0.006 2 1052 105 105 GLU HB3 H 0.869 0.011 2 1053 105 105 GLU HG2 H 1.946 0.004 2 1054 105 105 GLU HG3 H 1.934 0.014 2 1055 105 105 GLU C C 174.653 0.0 1 1056 105 105 GLU CA C 54.826 0.038 1 1057 105 105 GLU CB C 31.571 0.039 1 1058 105 105 GLU CG C 36.517 0.065 1 1059 105 105 GLU N N 122.128 0.158 1 1060 106 106 VAL H H 8.228 0.015 1 1061 106 106 VAL HA H 4.038 0.009 1 1062 106 106 VAL HB H 1.280 0.009 1 1063 106 106 VAL HG1 H -0.151 0.015 2 1064 106 106 VAL HG2 H 0.255 0.013 2 1065 106 106 VAL C C 174.642 0.0 1 1066 106 106 VAL CA C 59.860 0.088 1 1067 106 106 VAL CB C 33.053 0.055 1 1068 106 106 VAL CG1 C 20.218 0.034 2 1069 106 106 VAL CG2 C 19.931 0.072 2 1070 106 106 VAL N N 122.660 0.106 1 1071 107 107 LYS H H 8.804 0.009 1 1072 107 107 LYS HA H 3.651 0.009 1 1073 107 107 LYS HB2 H 2.511 0.013 2 1074 107 107 LYS HB3 H 1.652 0.219 2 1075 107 107 LYS HG2 H 1.703 0.016 2 1076 107 107 LYS HG3 H 1.433 0.146 2 1077 107 107 LYS HD2 H 1.785 0.011 2 1078 107 107 LYS HD3 H 1.784 0.01 2 1079 107 107 LYS HE2 H 3.022 0.019 2 1080 107 107 LYS HE3 H 3.022 0.019 2 1081 107 107 LYS C C 173.676 0.0 1 1082 107 107 LYS CA C 59.156 0.053 1 1083 107 107 LYS CB C 33.393 0.159 1 1084 107 107 LYS CG C 26.915 0.038 1 1085 107 107 LYS CD C 30.387 0.045 1 1086 107 107 LYS CE C 42.822 0.178 1 1087 107 107 LYS N N 126.385 0.102 1 1088 108 108 ASN H H 8.936 0.01 1 1089 108 108 ASN HA H 4.714 0.013 1 1090 108 108 ASN HB2 H 3.058 0.013 2 1091 108 108 ASN HB3 H 2.634 0.009 2 1092 108 108 ASN HD21 H 7.153 0.003 1 1093 108 108 ASN HD22 H 7.630 0.008 1 1094 108 108 ASN C C 172.735 0.0 1 1095 108 108 ASN CA C 53.752 0.051 1 1096 108 108 ASN CB C 37.000 0.05 1 1097 108 108 ASN CG C 177.578 0.0 1 1098 108 108 ASN N N 118.627 0.129 1 1099 108 108 ASN ND2 N 114.846 0.065 1 1100 109 109 ALA H H 8.709 0.004 1 1101 109 109 ALA HA H 4.580 0.005 1 1102 109 109 ALA HB H 1.490 0.008 1 1103 109 109 ALA C C 176.350 0.0 1 1104 109 109 ALA CA C 50.672 0.047 1 1105 109 109 ALA CB C 24.223 0.059 1 1106 109 109 ALA N N 124.940 0.05 1 1107 110 110 THR H H 8.802 0.013 1 1108 110 110 THR HA H 4.585 0.008 1 1109 110 110 THR HB H 3.803 0.009 1 1110 110 110 THR HG2 H 1.052 0.011 1 1111 110 110 THR CA C 62.566 0.065 1 1112 110 110 THR CB C 70.424 0.044 1 1113 110 110 THR CG2 C 21.948 0.058 1 1114 110 110 THR N N 117.188 0.098 1 1115 111 111 VAL H H 8.446 0.005 1 1116 111 111 VAL HA H 4.349 0.007 1 1117 111 111 VAL HB H 2.164 0.017 1 1118 111 111 VAL HG1 H 0.905 0.076 2 1119 111 111 VAL HG2 H 0.816 0.089 2 1120 111 111 VAL C C 176.104 0.0 1 1121 111 111 VAL CA C 63.111 0.171 1 1122 111 111 VAL CB C 31.382 0.054 1 1123 111 111 VAL CG1 C 22.201 0.392 2 1124 111 111 VAL CG2 C 22.483 0.448 2 1125 111 111 VAL N N 124.240 0.026 1 1126 112 112 LEU H H 9.283 0.008 1 1127 112 112 LEU HA H 4.344 0.008 1 1128 112 112 LEU HB2 H 1.458 0.009 2 1129 112 112 LEU HB3 H 1.547 0.018 2 1130 112 112 LEU HD1 H 0.857 0.008 1 1131 112 112 LEU C C 177.572 0.0 1 1132 112 112 LEU CA C 55.354 0.04 1 1133 112 112 LEU CB C 43.863 0.035 1 1134 112 112 LEU CD1 C 25.698 0.058 1 1135 112 112 LEU N N 130.225 0.059 1 1136 113 113 ALA H H 7.277 0.011 1 1137 113 113 ALA HA H 4.556 0.011 1 1138 113 113 ALA HB H 1.406 0.007 1 1139 113 113 ALA C C 173.735 0.0 1 1140 113 113 ALA CA C 52.648 0.04 1 1141 113 113 ALA CB C 20.274 0.038 1 1142 113 113 ALA N N 121.137 0.042 1 1143 114 114 ALA H H 8.700 0.009 1 1144 114 114 ALA HA H 5.439 0.017 1 1145 114 114 ALA HB H 1.492 0.005 1 1146 114 114 ALA C C 178.056 0.0 1 1147 114 114 ALA CA C 50.525 0.06 1 1148 114 114 ALA CB C 22.128 0.066 1 1149 114 114 ALA N N 125.470 0.029 1 1150 115 115 ASP H H 9.711 0.016 1 1151 115 115 ASP HA H 3.903 0.004 1 1152 115 115 ASP HB2 H 3.035 0.013 2 1153 115 115 ASP HB3 H 2.899 0.015 2 1154 115 115 ASP C C 175.177 0.0 1 1155 115 115 ASP CA C 55.372 0.025 1 1156 115 115 ASP CB C 37.426 0.079 1 1157 115 115 ASP N N 116.397 0.091 1 1158 116 116 ILE H H 8.669 0.008 1 1159 116 116 ILE HA H 3.905 0.013 1 1160 116 116 ILE HB H 2.065 0.007 1 1161 116 116 ILE HG12 H 1.457 0.009 2 1162 116 116 ILE HG13 H 0.982 0.009 2 1163 116 116 ILE HG2 H 0.768 0.005 1 1164 116 116 ILE HD1 H 0.777 0.008 1 1165 116 116 ILE C C 175.774 0.0 1 1166 116 116 ILE CA C 62.794 0.046 1 1167 116 116 ILE CB C 36.841 0.073 1 1168 116 116 ILE CG1 C 28.052 0.022 1 1169 116 116 ILE CG2 C 17.056 0.068 1 1170 116 116 ILE CD1 C 13.941 0.036 1 1171 116 116 ILE N N 122.171 0.133 1 1172 117 117 GLU H H 8.359 0.012 1 1173 117 117 GLU HA H 4.309 0.013 1 1174 117 117 GLU HB2 H 1.957 0.002 2 1175 117 117 GLU HB3 H 1.913 0.002 2 1176 117 117 GLU HG2 H 2.339 0.006 2 1177 117 117 GLU HG3 H 2.024 0.008 2 1178 117 117 GLU C C 174.716 0.0 1 1179 117 117 GLU CA C 57.640 0.029 1 1180 117 117 GLU CB C 31.302 0.042 1 1181 117 117 GLU CG C 37.090 0.06 1 1182 117 117 GLU N N 127.614 0.067 1 1183 118 118 ALA H H 8.739 0.009 1 1184 118 118 ALA HA H 4.773 0.017 1 1185 118 118 ALA HB H 1.293 0.01 1 1186 118 118 ALA C C 177.345 0.0 1 1187 118 118 ALA CA C 49.497 0.04 1 1188 118 118 ALA CB C 22.969 0.056 1 1189 118 118 ALA N N 126.288 0.095 1 1190 119 119 GLU H H 8.909 0.015 1 1191 119 119 GLU HA H 4.152 0.007 1 1192 119 119 GLU HB2 H 1.917 0.011 1 1193 119 119 GLU HB3 H 1.917 0.011 1 1194 119 119 GLU HG2 H 2.052 0.019 2 1195 119 119 GLU HG3 H 2.068 0.011 2 1196 119 119 GLU C C 176.387 0.0 1 1197 119 119 GLU CA C 58.570 0.035 1 1198 119 119 GLU CB C 30.291 0.037 1 1199 119 119 GLU CG C 36.612 0.046 1 1200 119 119 GLU N N 118.226 0.069 1 1201 120 120 ASN H H 8.047 0.008 1 1202 120 120 ASN HA H 4.887 0.011 1 1203 120 120 ASN HB2 H 2.543 0.012 2 1204 120 120 ASN HB3 H 3.616 0.01 2 1205 120 120 ASN HD21 H 8.606 0.004 1 1206 120 120 ASN HD22 H 7.061 0.005 1 1207 120 120 ASN C C 173.766 0.0 1 1208 120 120 ASN CA C 51.354 0.041 1 1209 120 120 ASN CB C 37.260 0.024 1 1210 120 120 ASN N N 112.675 0.059 1 1211 120 120 ASN ND2 N 111.295 0.108 1 1212 121 121 GLY H H 7.024 0.01 1 1213 121 121 GLY HA2 H 3.561 0.019 2 1214 121 121 GLY HA3 H 5.757 0.017 2 1215 121 121 GLY C C 170.902 0.0 1 1216 121 121 GLY CA C 45.845 0.032 1 1217 121 121 GLY N N 104.055 0.04 1 1218 122 122 ILE H H 8.875 0.01 1 1219 122 122 ILE HA H 4.830 0.012 1 1220 122 122 ILE HB H 1.636 0.016 1 1221 122 122 ILE HG12 H 1.099 0.006 2 1222 122 122 ILE HG13 H 1.028 0.015 2 1223 122 122 ILE HG2 H 0.371 0.013 1 1224 122 122 ILE HD1 H 0.652 0.005 1 1225 122 122 ILE C C 173.376 0.0 1 1226 122 122 ILE CA C 57.841 0.056 1 1227 122 122 ILE CB C 41.184 0.045 1 1228 122 122 ILE CG1 C 27.650 0.032 1 1229 122 122 ILE CG2 C 18.049 0.072 1 1230 122 122 ILE CD1 C 11.906 0.058 1 1231 122 122 ILE N N 123.044 0.145 1 1232 123 123 ILE H H 9.127 0.006 1 1233 123 123 ILE HA H 4.641 0.008 1 1234 123 123 ILE HB H 1.442 0.012 1 1235 123 123 ILE HG12 H 1.403 0.008 2 1236 123 123 ILE HG13 H 0.569 0.011 2 1237 123 123 ILE HG2 H 0.698 0.015 1 1238 123 123 ILE HD1 H 0.684 0.008 1 1239 123 123 ILE C C 172.952 0.0 1 1240 123 123 ILE CA C 59.619 0.046 1 1241 123 123 ILE CB C 41.772 0.026 1 1242 123 123 ILE CG1 C 28.127 0.066 1 1243 123 123 ILE CG2 C 18.003 0.065 1 1244 123 123 ILE CD1 C 15.110 0.059 1 1245 123 123 ILE N N 125.752 0.04 1 1246 124 124 HIS H H 8.786 0.004 1 1247 124 124 HIS HA H 5.547 0.015 1 1248 124 124 HIS HB2 H 3.031 0.012 2 1249 124 124 HIS HB3 H 2.974 0.011 2 1250 124 124 HIS HE1 H 8.711 0.008 1 1251 124 124 HIS C C 175.833 0.0 1 1252 124 124 HIS CA C 53.698 0.054 1 1253 124 124 HIS CB C 33.347 0.028 1 1254 124 124 HIS CE1 C 140.427 0.06 1 1255 124 124 HIS N N 124.351 0.068 1 1256 125 125 VAL H H 9.512 0.004 1 1257 125 125 VAL HA H 4.822 0.019 1 1258 125 125 VAL HB H 2.205 0.01 1 1259 125 125 VAL HG1 H 1.385 0.005 2 1260 125 125 VAL HG2 H 1.275 0.007 2 1261 125 125 VAL C C 177.333 0.0 1 1262 125 125 VAL CA C 63.232 0.07 1 1263 125 125 VAL CB C 32.694 0.07 1 1264 125 125 VAL CG1 C 21.096 0.063 2 1265 125 125 VAL CG2 C 22.214 0.312 2 1266 125 125 VAL N N 126.303 0.042 1 1267 126 126 ILE H H 8.608 0.007 1 1268 126 126 ILE HA H 5.612 0.014 1 1269 126 126 ILE HB H 1.910 0.014 1 1270 126 126 ILE HG12 H 0.811 0.02 2 1271 126 126 ILE HG13 H 1.336 0.009 2 1272 126 126 ILE HG2 H 0.912 0.013 1 1273 126 126 ILE HD1 H 1.141 0.01 1 1274 126 126 ILE C C 175.243 0.0 1 1275 126 126 ILE CA C 59.452 0.065 1 1276 126 126 ILE CB C 42.552 0.047 1 1277 126 126 ILE CG1 C 24.376 0.187 1 1278 126 126 ILE CG2 C 17.832 0.04 1 1279 126 126 ILE CD1 C 15.420 0.052 1 1280 126 126 ILE N N 120.786 0.041 1 1281 127 127 ASP H H 8.077 0.005 1 1282 127 127 ASP HA H 4.560 0.011 1 1283 127 127 ASP HB2 H 3.200 0.164 2 1284 127 127 ASP HB3 H 2.466 0.013 2 1285 127 127 ASP C C 177.203 0.0 1 1286 127 127 ASP CA C 53.618 0.035 1 1287 127 127 ASP CB C 42.704 0.066 1 1288 127 127 ASP N N 116.443 0.088 1 1289 128 128 THR H H 7.341 0.005 1 1290 128 128 THR HA H 4.448 0.011 1 1291 128 128 THR HB H 3.582 0.01 1 1292 128 128 THR HG2 H 1.192 0.009 1 1293 128 128 THR C C 170.740 0.0 1 1294 128 128 THR CA C 61.838 0.061 1 1295 128 128 THR CB C 73.809 0.021 1 1296 128 128 THR CG2 C 20.953 0.046 1 1297 128 128 THR N N 117.525 0.081 1 1298 129 129 VAL H H 8.810 0.021 1 1299 129 129 VAL HA H 3.766 0.01 1 1300 129 129 VAL HB H 1.768 0.008 1 1301 129 129 VAL HG1 H 0.777 0.006 2 1302 129 129 VAL HG2 H -0.090 0.009 2 1303 129 129 VAL C C 176.125 0.0 1 1304 129 129 VAL CA C 62.915 0.014 1 1305 129 129 VAL CB C 31.612 0.039 1 1306 129 129 VAL CG1 C 20.629 0.136 2 1307 129 129 VAL CG2 C 20.811 0.083 2 1308 129 129 VAL N N 124.941 0.157 1 1309 130 130 ILE H H 10.381 0.004 1 1310 130 130 ILE HA H 4.108 0.005 1 1311 130 130 ILE HB H 1.261 0.005 1 1312 130 130 ILE HG12 H 0.522 0.002 2 1313 130 130 ILE HG13 H 1.270 0.003 2 1314 130 130 ILE HG2 H 0.696 0.005 1 1315 130 130 ILE HD1 H 0.233 0.002 1 1316 130 130 ILE C C 174.461 0.0 1 1317 130 130 ILE CA C 62.651 0.074 1 1318 130 130 ILE CB C 38.126 0.048 1 1319 130 130 ILE CG1 C 26.365 0.031 1 1320 130 130 ILE CG2 C 18.894 0.044 1 1321 130 130 ILE CD1 C 13.724 0.044 1 1322 130 130 ILE N N 131.606 0.047 1 1323 131 131 LEU H H 7.808 0.007 1 1324 131 131 LEU HA H 4.542 0.004 1 1325 131 131 LEU HB2 H 1.474 0.008 2 1326 131 131 LEU HB3 H 1.475 0.008 2 1327 131 131 LEU HG H 1.569 0.006 1 1328 131 131 LEU HD1 H 0.794 0.008 2 1329 131 131 LEU HD2 H 0.808 0.003 2 1330 131 131 LEU C C 176.911 0.0 1 1331 131 131 LEU CA C 53.828 0.03 1 1332 131 131 LEU CB C 44.673 0.048 1 1333 131 131 LEU CG C 26.239 0.002 1 1334 131 131 LEU CD1 C 23.687 0.056 2 1335 131 131 LEU CD2 C 23.884 0.001 2 1336 131 131 LEU N N 121.996 0.047 1 1337 132 132 MET H H 7.936 0.006 1 1338 132 132 MET HA H 3.925 0.002 1 1339 132 132 MET HB2 H 1.645 0.002 2 1340 132 132 MET HB3 H 1.609 0.006 2 1341 132 132 MET HG2 H 1.904 0.001 2 1342 132 132 MET HG3 H 1.855 0.001 2 1343 132 132 MET CA C 55.996 0.062 1 1344 132 132 MET CB C 31.419 0.017 1 1345 132 132 MET CG C 31.899 0.002 1 1346 132 132 MET N N 119.785 0.026 1 1347 133 133 GLY H H 8.129 0.002 1 1348 133 133 GLY HA2 H 3.841 0.001 2 1349 133 133 GLY HA3 H 3.841 0.001 2 1350 133 133 GLY C C 173.744 0.0 1 1351 133 133 GLY CA C 45.125 0.055 1 1352 133 133 GLY N N 108.379 0.057 1 1353 134 134 LEU H H 8.060 0.006 1 1354 134 134 LEU HA H 4.287 0.003 1 1355 134 134 LEU HB2 H 1.502 0.002 2 1356 134 134 LEU HB3 H 1.563 0.003 2 1357 134 134 LEU HG H 1.552 0.001 1 1358 134 134 LEU HD1 H 0.842 0.004 2 1359 134 134 LEU HD2 H 0.788 0.004 2 1360 134 134 LEU C C 176.638 0.0 1 1361 134 134 LEU CA C 54.930 0.075 1 1362 134 134 LEU CB C 42.674 0.038 1 1363 134 134 LEU CG C 27.032 0.042 1 1364 134 134 LEU CD1 C 25.014 0.041 2 1365 134 134 LEU CD2 C 23.473 0.007 2 1366 134 134 LEU N N 121.379 0.061 1 1367 135 135 ASP H H 8.312 0.006 1 1368 135 135 ASP HA H 4.813 0.001 1 1369 135 135 ASP HB2 H 2.671 0.002 2 1370 135 135 ASP HB3 H 2.508 0.003 2 1371 135 135 ASP CA C 51.902 0.064 1 1372 135 135 ASP CB C 41.613 0.031 1 1373 135 135 ASP N N 122.414 0.035 1 1374 136 136 PRO HA H 4.259 0.002 1 1375 136 136 PRO HB2 H 2.236 0.004 2 1376 136 136 PRO HB3 H 1.900 0.003 2 1377 136 136 PRO HG2 H 1.955 0.006 1 1378 136 136 PRO HG3 H 1.955 0.006 1 1379 136 136 PRO HD2 H 3.814 0.004 1 1380 136 136 PRO HD3 H 3.814 0.004 1 1381 136 136 PRO C C 176.933 0.0 1 1382 136 136 PRO CA C 64.063 0.05 1 1383 136 136 PRO CB C 32.112 0.032 1 1384 136 136 PRO CG C 27.309 0.068 1 1385 136 136 PRO CD C 50.984 0.093 1 1386 137 137 ALA H H 8.343 0.003 1 1387 137 137 ALA HA H 4.172 0.002 1 1388 137 137 ALA HB H 1.268 0.002 1 1389 137 137 ALA C C 177.938 0.0 1 1390 137 137 ALA CA C 53.030 0.031 1 1391 137 137 ALA CB C 18.737 0.062 1 1392 137 137 ALA N N 121.178 0.022 1 1393 138 138 HIS H H 7.841 0.004 1 1394 138 138 HIS HA H 4.566 0.003 1 1395 138 138 HIS HB2 H 3.128 0.006 2 1396 138 138 HIS HB3 H 2.983 0.006 2 1397 138 138 HIS C C 175.404 0.0 1 1398 138 138 HIS CA C 56.252 0.062 1 1399 138 138 HIS CB C 30.972 0.059 1 1400 138 138 HIS N N 117.273 0.109 1 1401 139 139 SER H H 7.977 0.006 1 1402 139 139 SER HA H 4.347 0.005 1 1403 139 139 SER HB2 H 3.726 0.001 2 1404 139 139 SER HB3 H 3.726 0.001 2 1405 139 139 SER C C 174.169 0.0 1 1406 139 139 SER CA C 58.681 0.043 1 1407 139 139 SER CB C 63.855 0.085 1 1408 139 139 SER N N 115.934 0.029 1 1409 140 140 PHE H H 8.217 0.005 1 1410 140 140 PHE HA H 4.558 0.004 1 1411 140 140 PHE HB2 H 3.141 0.007 2 1412 140 140 PHE HB3 H 3.024 0.015 2 1413 140 140 PHE HD1 H 7.233 0.004 3 1414 140 140 PHE HD2 H 7.233 0.004 3 1415 140 140 PHE C C 175.476 0.0 1 1416 140 140 PHE CA C 58.002 0.075 1 1417 140 140 PHE CB C 39.124 0.072 1 1418 140 140 PHE CD1 C 131.813 0.001 3 1419 140 140 PHE CD2 C 131.813 0.001 3 1420 140 140 PHE N N 121.295 0.015 1 1421 141 141 GLN H H 8.094 0.004 1 1422 141 141 GLN HA H 4.279 0.002 1 1423 141 141 GLN HB2 H 2.044 0.002 2 1424 141 141 GLN HB3 H 1.924 0.002 2 1425 141 141 GLN HG2 H 2.275 0.003 2 1426 141 141 GLN HG3 H 2.275 0.003 2 1427 141 141 GLN HE21 H 7.467 0.005 1 1428 141 141 GLN HE22 H 6.820 0.001 1 1429 141 141 GLN C C 175.652 0.0 1 1430 141 141 GLN CA C 55.898 0.023 1 1431 141 141 GLN CB C 29.677 0.025 1 1432 141 141 GLN CG C 33.884 0.089 1 1433 141 141 GLN CD C 180.381 0.002 1 1434 141 141 GLN N N 121.005 0.021 1 1435 141 141 GLN NE2 N 112.205 0.001 1 1436 142 142 GLU H H 8.407 0.004 1 1437 142 142 GLU HA H 4.272 0.002 1 1438 142 142 GLU HB2 H 2.061 0.006 2 1439 142 142 GLU HB3 H 1.950 0.006 2 1440 142 142 GLU HG2 H 2.255 0.008 2 1441 142 142 GLU HG3 H 2.255 0.008 2 1442 142 142 GLU C C 176.569 0.0 1 1443 142 142 GLU CA C 56.929 0.025 1 1444 142 142 GLU CB C 30.321 0.028 1 1445 142 142 GLU CG C 36.481 0.008 1 1446 142 142 GLU N N 122.091 0.017 1 1447 143 143 THR H H 8.135 0.005 1 1448 143 143 THR HA H 4.330 0.004 1 1449 143 143 THR HB H 4.212 0.003 1 1450 143 143 THR HG2 H 1.183 0.003 1 1451 143 143 THR C C 174.131 0.0 1 1452 143 143 THR CA C 61.908 0.021 1 1453 143 143 THR CB C 69.791 0.053 1 1454 143 143 THR CG2 C 21.481 0.053 1 1455 143 143 THR N N 114.211 0.022 1 1456 144 144 ASN H H 8.455 0.007 1 1457 144 144 ASN HA H 4.691 0.001 1 1458 144 144 ASN HB2 H 2.792 0.002 2 1459 144 144 ASN HB3 H 2.726 0.004 2 1460 144 144 ASN HD21 H 7.561 0.007 1 1461 144 144 ASN HD22 H 6.868 0.006 1 1462 144 144 ASN C C 174.485 0.0 1 1463 144 144 ASN CA C 53.270 0.05 1 1464 144 144 ASN CB C 38.856 0.074 1 1465 144 144 ASN CG C 177.138 0.0 1 1466 144 144 ASN N N 120.943 0.066 1 1467 144 144 ASN ND2 N 112.698 0.004 1 1468 145 145 ILE H H 8.002 0.004 1 1469 145 145 ILE HA H 4.397 0.001 1 1470 145 145 ILE HB H 1.806 0.002 1 1471 145 145 ILE HG12 H 1.458 0.002 2 1472 145 145 ILE HG13 H 1.114 0.004 2 1473 145 145 ILE HG2 H 0.840 0.006 1 1474 145 145 ILE HD1 H 0.829 0.002 1 1475 145 145 ILE CA C 58.861 0.066 1 1476 145 145 ILE CB C 38.719 0.048 1 1477 145 145 ILE CG1 C 26.932 0.065 1 1478 145 145 ILE CG2 C 17.246 0.082 1 1479 145 145 ILE CD1 C 12.648 0.067 1 1480 145 145 ILE N N 122.460 0.074 1 1481 146 146 PRO HA H 4.357 0.003 1 1482 146 146 PRO HB2 H 2.189 0.005 2 1483 146 146 PRO HB3 H 1.805 0.006 2 1484 146 146 PRO HG2 H 1.950 0.004 2 1485 146 146 PRO HG3 H 1.950 0.004 2 1486 146 146 PRO HD2 H 3.814 0.003 2 1487 146 146 PRO HD3 H 3.618 0.003 2 1488 146 146 PRO C C 176.356 0.0 1 1489 146 146 PRO CA C 63.362 0.025 1 1490 146 146 PRO CB C 31.866 0.017 1 1491 146 146 PRO CG C 27.314 0.042 1 1492 146 146 PRO CD C 50.973 0.052 1 1493 147 147 TYR H H 8.007 0.005 1 1494 147 147 TYR HA H 4.488 0.004 1 1495 147 147 TYR HB2 H 2.968 0.008 2 1496 147 147 TYR HB3 H 2.969 0.008 2 1497 147 147 TYR HD1 H 7.072 0.006 3 1498 147 147 TYR HD2 H 7.072 0.006 3 1499 147 147 TYR HE1 H 6.795 0.006 3 1500 147 147 TYR HE2 H 6.795 0.006 3 1501 147 147 TYR C C 175.324 0.0 1 1502 147 147 TYR CA C 57.902 0.055 1 1503 147 147 TYR CB C 38.816 0.073 1 1504 147 147 TYR CD1 C 133.201 0.022 3 1505 147 147 TYR CD2 C 133.201 0.022 3 1506 147 147 TYR CE1 C 118.216 0.028 3 1507 147 147 TYR CE2 C 118.216 0.028 3 1508 147 147 TYR N N 120.291 0.019 1 1509 148 148 LYS H H 8.042 0.004 1 1510 148 148 LYS HA H 4.268 0.005 1 1511 148 148 LYS HB2 H 1.727 0.005 2 1512 148 148 LYS HB3 H 1.632 0.006 2 1513 148 148 LYS HG2 H 1.280 0.003 2 1514 148 148 LYS HG3 H 1.317 0.008 2 1515 148 148 LYS HD2 H 1.621 0.002 1 1516 148 148 LYS HD3 H 1.621 0.002 1 1517 148 148 LYS HE2 H 2.937 0.002 2 1518 148 148 LYS HE3 H 2.937 0.002 2 1519 148 148 LYS C C 175.846 0.0 1 1520 148 148 LYS CA C 55.986 0.047 1 1521 148 148 LYS CB C 33.378 0.019 1 1522 148 148 LYS CG C 24.636 0.019 1 1523 148 148 LYS CD C 29.113 0.053 1 1524 148 148 LYS CE C 42.209 0.021 1 1525 148 148 LYS N N 123.461 0.017 1 1526 149 149 VAL H H 8.069 0.004 1 1527 149 149 VAL HA H 4.022 0.002 1 1528 149 149 VAL HB H 2.012 0.002 1 1529 149 149 VAL HG1 H 0.894 0.004 2 1530 149 149 VAL HG2 H 0.914 0.007 2 1531 149 149 VAL C C 176.103 0.0 1 1532 149 149 VAL CA C 62.446 0.039 1 1533 149 149 VAL CB C 32.756 0.049 1 1534 149 149 VAL CG1 C 20.893 0.033 2 1535 149 149 VAL CG2 C 20.441 0.0 2 1536 149 149 VAL N N 121.671 0.032 1 1537 150 150 SER H H 8.310 0.007 1 1538 150 150 SER HA H 4.336 0.0 1 1539 150 150 SER HB2 H 3.718 0.0 1 1540 150 150 SER HB3 H 3.718 0.0 1 1541 150 150 SER C C 174.259 0.0 1 1542 150 150 SER CA C 58.184 0.064 1 1543 150 150 SER CB C 63.956 0.022 1 1544 150 150 SER N N 119.318 0.038 1 1545 151 151 ALA H H 8.240 0.008 1 1546 151 151 ALA HA H 4.212 0.003 1 1547 151 151 ALA HB H 1.228 0.003 1 1548 151 151 ALA C C 177.197 0.0 1 1549 151 151 ALA CA C 52.853 0.042 1 1550 151 151 ALA CB C 19.099 0.026 1 1551 151 151 ALA N N 125.700 0.018 1 1552 152 152 TRP H H 7.934 0.005 1 1553 152 152 TRP HA H 4.603 0.001 1 1554 152 152 TRP HB2 H 3.251 0.001 2 1555 152 152 TRP HB3 H 3.175 0.002 2 1556 152 152 TRP HE1 H 10.095 0.001 1 1557 152 152 TRP HZ2 H 7.429 0.004 1 1558 152 152 TRP HZ3 H 7.060 0.004 1 1559 152 152 TRP HH2 H 7.154 0.003 1 1560 152 152 TRP C C 177.930 0.0 1 1561 152 152 TRP CA C 57.270 0.031 1 1562 152 152 TRP CB C 29.709 0.024 1 1563 152 152 TRP CZ2 C 114.499 0.063 1 1564 152 152 TRP CZ3 C 121.876 0.016 1 1565 152 152 TRP CH2 C 124.453 0.033 1 1566 152 152 TRP N N 119.068 0.018 1 1567 152 152 TRP NE1 N 129.244 0.022 1 1568 153 153 SER H H 7.824 0.012 1 1569 153 153 SER HA H 4.318 0.001 1 1570 153 153 SER HB2 H 3.671 0.018 2 1571 153 153 SER HB3 H 3.640 0.001 2 1572 153 153 SER C C 173.204 0.0 1 1573 153 153 SER CA C 57.952 0.058 1 1574 153 153 SER CB C 63.892 0.083 1 1575 153 153 SER N N 116.976 0.034 1 1576 154 154 HIS H H 8.040 0.004 1 1577 154 154 HIS HA H 4.696 0.001 1 1578 154 154 HIS HB2 H 3.034 0.002 2 1579 154 154 HIS HB3 H 2.945 0.001 2 1580 154 154 HIS CA C 54.713 0.043 1 1581 154 154 HIS CB C 30.737 0.044 1 1582 154 154 HIS N N 122.653 0.026 1 1583 155 155 PRO HA H 4.324 0.005 1 1584 155 155 PRO HB2 H 2.200 0.006 2 1585 155 155 PRO HB3 H 1.763 0.006 2 1586 155 155 PRO HG2 H 1.943 0.004 2 1587 155 155 PRO HG3 H 1.944 0.003 2 1588 155 155 PRO HD2 H 3.685 0.006 2 1589 155 155 PRO HD3 H 3.362 0.006 2 1590 155 155 PRO C C 176.829 0.0 1 1591 155 155 PRO CA C 63.611 0.046 1 1592 155 155 PRO CB C 32.106 0.102 1 1593 155 155 PRO CG C 27.481 0.045 1 1594 155 155 PRO CD C 50.658 0.035 1 1595 156 156 GLN H H 8.714 0.005 1 1596 156 156 GLN HA H 4.245 0.002 1 1597 156 156 GLN HB2 H 1.950 0.003 2 1598 156 156 GLN HB3 H 1.869 0.002 2 1599 156 156 GLN HG2 H 2.186 0.002 2 1600 156 156 GLN HG3 H 2.186 0.002 2 1601 156 156 GLN HE21 H 6.801 0.002 1 1602 156 156 GLN HE22 H 7.412 0.004 1 1603 156 156 GLN C C 175.595 0.0 1 1604 156 156 GLN CA C 55.898 0.025 1 1605 156 156 GLN CB C 29.416 0.013 1 1606 156 156 GLN CG C 33.750 0.041 1 1607 156 156 GLN CD C 180.437 0.006 1 1608 156 156 GLN N N 120.311 0.034 1 1609 156 156 GLN NE2 N 112.380 0.03 1 1610 157 157 PHE H H 8.129 0.004 1 1611 157 157 PHE HA H 4.658 0.002 1 1612 157 157 PHE HB2 H 2.984 0.005 2 1613 157 157 PHE HB3 H 3.192 0.004 2 1614 157 157 PHE C C 175.397 0.0 1 1615 157 157 PHE CA C 57.421 0.056 1 1616 157 157 PHE CB C 39.784 0.041 1 1617 157 157 PHE N N 120.408 0.015 1 1618 158 158 GLU H H 8.268 0.004 1 1619 158 158 GLU HA H 4.247 0.002 1 1620 158 158 GLU HB2 H 2.025 0.006 2 1621 158 158 GLU HB3 H 1.884 0.005 2 1622 158 158 GLU HG2 H 2.202 0.005 2 1623 158 158 GLU HG3 H 2.202 0.005 2 1624 158 158 GLU C C 175.102 0.0 1 1625 158 158 GLU CA C 56.603 0.03 1 1626 158 158 GLU CB C 30.552 0.029 1 1627 158 158 GLU CG C 36.354 0.04 1 1628 158 158 GLU N N 122.621 0.008 1 1629 159 159 LYS H H 7.869 0.004 1 1630 159 159 LYS HA H 4.120 0.003 1 1631 159 159 LYS HB2 H 1.804 0.006 2 1632 159 159 LYS HB3 H 1.701 0.006 2 1633 159 159 LYS HG2 H 1.379 0.002 2 1634 159 159 LYS HG3 H 1.379 0.002 2 1635 159 159 LYS HD2 H 1.664 0.005 1 1636 159 159 LYS HD3 H 1.664 0.005 1 1637 159 159 LYS HE2 H 2.981 0.004 1 1638 159 159 LYS HE3 H 2.981 0.004 1 1639 159 159 LYS CA C 57.755 0.034 1 1640 159 159 LYS CB C 33.828 0.082 1 1641 159 159 LYS CG C 24.711 0.006 1 1642 159 159 LYS CD C 29.299 0.054 1 1643 159 159 LYS CE C 42.295 0.027 1 1644 159 159 LYS N N 127.136 0.009 1 stop_ save_