data_11027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SPECTRIN SH3 CHIMERA WITH A LIGAND LINKED TO BE BOUND IN ORIENTATION II ; _BMRB_accession_number 11027 _BMRB_flat_file_name bmr11027.str _Entry_type original _Submission_date 2008-01-17 _Accession_date 2008-01-17 _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 Kutyshenko Victor P. . 2 Prokhorov Dmitry A. . 3 Timchenko Maria A. . 4 Kudrevatykh Yuri A. . 5 Fedyukina Daria V. . 6 Gushchina Lyubov V. . 7 Khristoforov Vladimir S. . 8 Filimonov Vladimir V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 421 "13C chemical shifts" 319 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-21 original author . stop_ _Original_release_date 2009-05-21 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Different folding transition states may result in the same native structure.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8836105 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Viguera A. R. . 2 Serrano L. . . 3 Wilmanns M. . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 3 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 874 _Page_last 880 _Year 1996 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SH3-F2 (single chain polypeptide)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-spectrin SH3-F2' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'alpha-spectrin SH3-F2' _Molecular_mass 8068.312 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MGAPPLPPYSAGGREVTMKK GDILTLLNSTNKDWWKVEVN DRQGFVPAAYVKKLDSGTGK ELVLALYDYQEKS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ALA 4 PRO 5 PRO 6 LEU 7 PRO 8 PRO 9 TYR 10 SER 11 ALA 12 GLY 13 GLY 14 ARG 15 GLU 16 VAL 17 THR 18 MET 19 LYS 20 LYS 21 GLY 22 ASP 23 ILE 24 LEU 25 THR 26 LEU 27 LEU 28 ASN 29 SER 30 THR 31 ASN 32 LYS 33 ASP 34 TRP 35 TRP 36 LYS 37 VAL 38 GLU 39 VAL 40 ASN 41 ASP 42 ARG 43 GLN 44 GLY 45 PHE 46 VAL 47 PRO 48 ALA 49 ALA 50 TYR 51 VAL 52 LYS 53 LYS 54 LEU 55 ASP 56 SER 57 GLY 58 THR 59 GLY 60 LYS 61 GLU 62 LEU 63 VAL 64 LEU 65 ALA 66 LEU 67 TYR 68 ASP 69 TYR 70 GLN 71 GLU 72 LYS 73 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17089 SH3-F2 100.00 73 100.00 100.00 5.26e-45 PDB 1BK2 "A-Spectrin Sh3 Domain D48g Mutant" 57.53 57 97.62 97.62 6.24e-20 PDB 1TUC "Alpha-Spectrin Src Homology 3 Domain, Circular Permutant, Cut At S19-P20" 84.93 63 98.39 98.39 1.09e-34 PDB 2KXD "The Structure Of Sh3-F2" 100.00 73 100.00 100.00 5.26e-45 PDB 3M0S "Crystal Structure Of The R21d Mutant Of Alpha-Spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 7" 56.16 57 100.00 100.00 3.84e-20 REF XP_006119095 "PREDICTED: LOW QUALITY PROTEIN: spectrin alpha chain, non-erythrocytic 1 [Pelodiscus sinensis]" 57.53 2479 100.00 100.00 3.26e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Chicken 9031 Eukaryota Metazoa Gallus gallus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pBAT-4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.5 mM '[U-98% 13C; U-98% 15N]' 'sodium acetate' 25 mM '[U-99% 2H]' 'sodium azide' 0.03 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Rochus Keller and Kurt Wuthrich' ; Institute of Molecular Biology and Biophysics, ETH Honggerberg, CH-8093 Zurich ; rkeller@nmr.ch stop_ loop_ _Task 'chemical shift assignment' 'data collection' processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' ; Laboratory of Chemical Physics National Institute of Diabetes and Digestive and Kidney Diseases National Institutes of Health Bethesda, Maryland 20892-0520 ; http://spin.niddk.nih.gov/NMRPipe/talos/ stop_ loop_ _Task 'dihedral angles calculation' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' 'L.A.SYSTEMS Inc. Masanobu Otsuka' http://www.las.jp/prod/cyana/eg/ stop_ loop_ _Task 'structure solution' stop_ _Details ; The structure was determined using dihedral angles PHI and PSI predicted by program TALOS. H-bonds were determined on the basis of temperature dependence of NH chemical shifts. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details ; AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient. ; save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY-ali_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY-ali' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY-aro_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY-aro' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY-ali_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-ali' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY-aro_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-aro' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 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' 25 . mM pH 4 . pH pressure 744 . mmHg 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY-ali' '3D HCCH-TOCSY-aro' '3D 1H-15N TOCSY' '3D 1H-13C NOESY-ali' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'alpha-spectrin SH3-F2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET CA C 58.630 0.400 1 2 1 1 MET CB C 26.897 0.400 1 3 2 2 GLY N N 115.627 0.400 1 4 2 2 GLY H H 7.187 0.020 1 5 2 2 GLY CA C 42.837 0.400 1 6 2 2 GLY HA2 H 3.801 0.020 2 7 2 2 GLY HA3 H 3.801 0.020 2 8 2 2 GLY C C 168.722 0.400 1 9 3 3 ALA N N 124.583 0.400 1 10 3 3 ALA H H 8.373 0.020 1 11 3 3 ALA CA C 50.904 0.400 1 12 3 3 ALA HA H 3.550 0.020 1 13 3 3 ALA HB H 0.892 0.020 1 14 3 3 ALA CB C 17.001 0.400 1 15 4 4 PRO CD C 49.738 0.400 1 16 4 4 PRO CA C 61.753 0.400 1 17 4 4 PRO HA H 4.524 0.020 1 18 4 4 PRO CB C 29.578 0.400 1 19 4 4 PRO HB2 H 2.246 0.020 2 20 4 4 PRO HB3 H 2.246 0.020 2 21 4 4 PRO CG C 26.463 0.400 1 22 4 4 PRO HG2 H 1.545 0.020 2 23 4 4 PRO HG3 H 1.655 0.020 2 24 4 4 PRO HD2 H 2.634 0.020 2 25 4 4 PRO HD3 H 2.145 0.020 2 26 5 5 PRO CD C 50.210 0.400 1 27 5 5 PRO CA C 62.967 0.400 1 28 5 5 PRO HA H 4.348 0.020 1 29 5 5 PRO CB C 31.137 0.400 1 30 5 5 PRO HB2 H 2.237 0.020 2 31 5 5 PRO HB3 H 1.774 0.020 2 32 5 5 PRO CG C 27.134 0.400 1 33 5 5 PRO HG2 H 1.943 0.020 2 34 5 5 PRO HG3 H 1.943 0.020 2 35 5 5 PRO HD2 H 3.682 0.020 2 36 5 5 PRO HD3 H 3.465 0.020 2 37 5 5 PRO C C 176.185 0.400 1 38 6 6 LEU N N 122.369 0.400 1 39 6 6 LEU H H 8.284 0.020 1 40 6 6 LEU CA C 52.516 0.400 1 41 6 6 LEU HA H 4.296 0.020 1 42 6 6 LEU CB C 41.309 0.400 1 43 6 6 LEU HB2 H 1.382 0.020 2 44 6 6 LEU HB3 H 1.592 0.020 2 45 6 6 LEU CG C 27.036 0.400 1 46 6 6 LEU HG H 1.810 0.020 1 47 6 6 LEU HD1 H 1.059 0.020 2 48 6 6 LEU HD2 H 0.743 0.020 2 49 6 6 LEU CD1 C 25.157 0.400 1 50 6 6 LEU CD2 C 24.788 0.400 1 51 7 7 PRO CD C 49.926 0.400 1 52 7 7 PRO CA C 61.165 0.400 1 53 7 7 PRO HA H 4.517 0.020 1 54 7 7 PRO CB C 30.373 0.400 1 55 7 7 PRO HB2 H 1.866 0.020 2 56 7 7 PRO HB3 H 1.655 0.020 2 57 7 7 PRO CG C 26.565 0.400 1 58 7 7 PRO HG2 H 1.298 0.020 2 59 7 7 PRO HG3 H 0.540 0.020 2 60 7 7 PRO HD2 H 3.324 0.020 2 61 7 7 PRO HD3 H 2.880 0.020 2 62 8 8 PRO CD C 50.350 0.400 1 63 8 8 PRO CA C 63.232 0.400 1 64 8 8 PRO HA H 4.454 0.020 1 65 8 8 PRO CB C 30.239 0.400 1 66 8 8 PRO HB2 H 2.047 0.020 2 67 8 8 PRO HB3 H 2.153 0.020 2 68 8 8 PRO CG C 27.001 0.400 1 69 8 8 PRO HG2 H 1.956 0.020 2 70 8 8 PRO HG3 H 1.956 0.020 2 71 8 8 PRO HD2 H 3.500 0.020 2 72 8 8 PRO HD3 H 3.696 0.020 2 73 8 8 PRO C C 175.451 0.400 1 74 9 9 TYR N N 118.183 0.400 1 75 9 9 TYR H H 7.485 0.020 1 76 9 9 TYR CA C 56.082 0.400 1 77 9 9 TYR HA H 4.655 0.020 1 78 9 9 TYR CB C 39.416 0.400 1 79 9 9 TYR HB2 H 2.949 0.020 2 80 9 9 TYR HB3 H 2.988 0.020 2 81 9 9 TYR CD1 C 133.465 0.400 1 82 9 9 TYR HD1 H 6.893 0.020 1 83 9 9 TYR CE1 C 117.959 0.400 1 84 9 9 TYR HE1 H 6.761 0.020 1 85 9 9 TYR CE2 C 117.959 0.400 1 86 9 9 TYR HE2 H 6.761 0.020 1 87 9 9 TYR CD2 C 133.435 0.400 1 88 9 9 TYR HD2 H 6.893 0.020 1 89 9 9 TYR C C 174.699 0.400 1 90 10 10 SER N N 116.751 0.400 1 91 10 10 SER H H 8.120 0.020 1 92 10 10 SER CA C 57.758 0.400 1 93 10 10 SER HA H 4.240 0.020 1 94 10 10 SER CB C 64.015 0.400 1 95 10 10 SER HB2 H 3.781 0.020 2 96 10 10 SER HB3 H 3.677 0.020 2 97 10 10 SER C C 173.693 0.400 1 98 11 11 ALA N N 123.966 0.400 1 99 11 11 ALA H H 6.808 0.020 1 100 11 11 ALA CA C 52.080 0.400 1 101 11 11 ALA HA H 2.994 0.020 1 102 11 11 ALA HB H -0.044 0.020 1 103 11 11 ALA CB C 18.165 0.400 1 104 11 11 ALA C C 177.520 0.400 1 105 12 12 GLY N N 105.312 0.400 1 106 12 12 GLY H H 7.803 0.020 1 107 12 12 GLY CA C 45.020 0.400 1 108 12 12 GLY HA2 H 3.700 0.020 2 109 12 12 GLY HA3 H 3.629 0.020 2 110 12 12 GLY C C 173.871 0.400 1 111 13 13 GLY N N 106.157 0.400 1 112 13 13 GLY H H 7.132 0.020 1 113 13 13 GLY CA C 44.438 0.400 1 114 13 13 GLY HA2 H 4.115 0.020 2 115 13 13 GLY HA3 H 3.970 0.020 2 116 13 13 GLY C C 172.291 0.400 1 117 14 14 ARG N N 120.715 0.400 1 118 14 14 ARG H H 8.534 0.020 1 119 14 14 ARG CA C 56.301 0.400 1 120 14 14 ARG HA H 4.347 0.020 1 121 14 14 ARG CB C 30.773 0.400 1 122 14 14 ARG HB2 H 1.913 0.020 2 123 14 14 ARG HB3 H 1.948 0.020 2 124 14 14 ARG CG C 27.826 0.400 1 125 14 14 ARG HG2 H 1.641 0.020 2 126 14 14 ARG HG3 H 1.711 0.020 2 127 14 14 ARG CD C 43.072 0.400 1 128 14 14 ARG HD2 H 3.268 0.020 2 129 14 14 ARG HD3 H 3.268 0.020 2 130 14 14 ARG C C 176.185 0.400 1 131 15 15 GLU N N 122.761 0.400 1 132 15 15 GLU H H 8.633 0.020 1 133 15 15 GLU CA C 55.791 0.400 1 134 15 15 GLU HA H 5.145 0.020 1 135 15 15 GLU CB C 30.865 0.400 1 136 15 15 GLU HB2 H 2.075 0.020 2 137 15 15 GLU HB3 H 2.417 0.020 2 138 15 15 GLU CG C 34.393 0.400 1 139 15 15 GLU HG2 H 2.322 0.020 2 140 15 15 GLU HG3 H 2.322 0.020 2 141 15 15 GLU C C 175.918 0.400 1 142 16 16 VAL N N 118.566 0.400 1 143 16 16 VAL H H 7.880 0.020 1 144 16 16 VAL CA C 60.734 0.400 1 145 16 16 VAL HA H 4.385 0.020 1 146 16 16 VAL CB C 34.538 0.400 1 147 16 16 VAL HB H 1.779 0.020 1 148 16 16 VAL HG1 H 0.659 0.020 2 149 16 16 VAL HG2 H 0.659 0.020 2 150 16 16 VAL CG1 C 20.385 0.400 1 151 16 16 VAL C C 172.825 0.400 1 152 17 17 THR N N 116.529 0.400 1 153 17 17 THR H H 7.527 0.020 1 154 17 17 THR CA C 61.251 0.400 1 155 17 17 THR HA H 4.849 0.020 1 156 17 17 THR CB C 70.639 0.400 1 157 17 17 THR HB H 4.102 0.020 1 158 17 17 THR HG2 H 1.251 0.020 1 159 17 17 THR CG2 C 21.946 0.400 1 160 17 17 THR C C 174.004 0.400 1 161 18 18 MET N N 119.983 0.400 1 162 18 18 MET H H 9.283 0.020 1 163 18 18 MET CA C 54.626 0.400 1 164 18 18 MET HA H 4.861 0.020 1 165 18 18 MET CB C 36.248 0.400 1 166 18 18 MET HB2 H 2.180 0.020 2 167 18 18 MET HB3 H 1.957 0.020 2 168 18 18 MET CG C 31.244 0.400 1 169 18 18 MET HG2 H 2.557 0.020 2 170 18 18 MET HG3 H 2.728 0.020 2 171 18 18 MET HE H 1.964 0.020 1 172 18 18 MET C C 173.693 0.400 1 173 19 19 LYS N N 124.615 0.400 1 174 19 19 LYS H H 8.896 0.020 1 175 19 19 LYS CA C 53.535 0.400 1 176 19 19 LYS HA H 4.895 0.020 1 177 19 19 LYS CB C 34.233 0.400 1 178 19 19 LYS HB2 H 1.681 0.020 2 179 19 19 LYS HB3 H 1.681 0.020 2 180 19 19 LYS CG C 23.792 0.400 1 181 19 19 LYS HG2 H 1.419 0.020 2 182 19 19 LYS HG3 H 1.419 0.020 2 183 19 19 LYS CD C 28.334 0.400 1 184 19 19 LYS HD2 H 1.681 0.020 2 185 19 19 LYS HD3 H 1.681 0.020 2 186 19 19 LYS CE C 41.820 0.400 1 187 19 19 LYS HE2 H 2.988 0.020 2 188 19 19 LYS HE3 H 2.988 0.020 2 189 19 19 LYS C C 175.095 0.400 1 190 20 20 LYS N N 122.217 0.400 1 191 20 20 LYS H H 8.941 0.020 1 192 20 20 LYS CA C 58.630 0.400 1 193 20 20 LYS HA H 4.561 0.020 1 194 20 20 LYS CB C 32.284 0.400 1 195 20 20 LYS HB2 H 1.831 0.020 2 196 20 20 LYS HB3 H 1.831 0.020 2 197 20 20 LYS CG C 24.005 0.400 1 198 20 20 LYS HG2 H 1.446 0.020 2 199 20 20 LYS HG3 H 1.446 0.020 2 200 20 20 LYS CD C 29.250 0.400 1 201 20 20 LYS HD2 H 1.648 0.020 2 202 20 20 LYS HD3 H 1.718 0.020 2 203 20 20 LYS CE C 42.064 0.400 1 204 20 20 LYS HE2 H 2.834 0.020 2 205 20 20 LYS HE3 H 2.834 0.020 2 206 20 20 LYS C C 177.142 0.400 1 207 21 21 GLY N N 115.664 0.400 1 208 21 21 GLY H H 8.865 0.020 1 209 21 21 GLY CA C 44.657 0.400 1 210 21 21 GLY HA2 H 4.482 0.020 2 211 21 21 GLY HA3 H 3.503 0.020 2 212 21 21 GLY C C 174.004 0.400 1 213 22 22 ASP N N 122.284 0.400 1 214 22 22 ASP H H 8.527 0.020 1 215 22 22 ASP CA C 55.646 0.400 1 216 22 22 ASP HA H 4.501 0.020 1 217 22 22 ASP CB C 41.236 0.400 1 218 22 22 ASP HB2 H 2.801 0.020 2 219 22 22 ASP HB3 H 2.553 0.020 2 220 22 22 ASP C C 174.249 0.400 1 221 23 23 ILE N N 120.167 0.400 1 222 23 23 ILE H H 8.105 0.020 1 223 23 23 ILE CA C 60.085 0.400 1 224 23 23 ILE HA H 5.054 0.020 1 225 23 23 ILE CB C 38.616 0.400 1 226 23 23 ILE HB H 1.754 0.020 1 227 23 23 ILE HG2 H 0.856 0.020 1 228 23 23 ILE CG2 C 18.292 0.400 1 229 23 23 ILE CG1 C 27.411 0.400 1 230 23 23 ILE HG12 H 1.092 0.020 2 231 23 23 ILE HG13 H 1.679 0.020 2 232 23 23 ILE HD1 H 0.890 0.020 1 233 23 23 ILE C C 176.296 0.400 1 234 24 24 LEU N N 127.196 0.400 1 235 24 24 LEU H H 9.282 0.020 1 236 24 24 LEU CA C 53.902 0.400 1 237 24 24 LEU HA H 4.974 0.020 1 238 24 24 LEU CB C 43.929 0.400 1 239 24 24 LEU HB2 H 1.566 0.020 2 240 24 24 LEU HB3 H 1.411 0.020 2 241 24 24 LEU CG C 27.269 0.400 1 242 24 24 LEU HD1 H 0.898 0.020 2 243 24 24 LEU HD2 H 0.842 0.020 2 244 24 24 LEU CD1 C 26.715 0.400 1 245 24 24 LEU CD2 C 27.312 0.400 1 246 24 24 LEU C C 175.562 0.400 1 247 25 25 THR N N 117.801 0.400 1 248 25 25 THR H H 8.515 0.020 1 249 25 25 THR CA C 63.361 0.400 1 250 25 25 THR HA H 4.565 0.020 1 251 25 25 THR CB C 69.690 0.400 1 252 25 25 THR HB H 4.127 0.020 1 253 25 25 THR HG2 H 1.140 0.020 1 254 25 25 THR CG2 C 21.662 0.400 1 255 25 25 THR C C 173.671 0.400 1 256 26 26 LEU N N 129.213 0.400 1 257 26 26 LEU H H 8.848 0.020 1 258 26 26 LEU CA C 54.772 0.400 1 259 26 26 LEU HA H 4.393 0.020 1 260 26 26 LEU CB C 43.201 0.400 1 261 26 26 LEU HB2 H 1.777 0.020 2 262 26 26 LEU HB3 H 1.777 0.020 2 263 26 26 LEU CG C 26.341 0.400 1 264 26 26 LEU HG H 1.132 0.020 1 265 26 26 LEU HD1 H 0.680 0.020 2 266 26 26 LEU HD2 H 0.393 0.020 2 267 26 26 LEU CD1 C 23.131 0.400 1 268 26 26 LEU CD2 C 24.910 0.400 1 269 26 26 LEU C C 174.561 0.400 1 270 27 27 LEU N N 126.293 0.400 1 271 27 27 LEU H H 9.099 0.020 1 272 27 27 LEU CA C 55.131 0.400 1 273 27 27 LEU HA H 4.523 0.020 1 274 27 27 LEU CB C 43.360 0.400 1 275 27 27 LEU HB2 H 1.391 0.020 2 276 27 27 LEU HB3 H 1.167 0.020 2 277 27 27 LEU CG C 26.469 0.400 1 278 27 27 LEU HG H 1.391 0.020 1 279 27 27 LEU HD1 H 0.680 0.020 2 280 27 27 LEU HD2 H 0.729 0.020 2 281 27 27 LEU CD1 C 21.454 0.400 1 282 27 27 LEU CD2 C 22.254 0.400 1 283 27 27 LEU C C 177.476 0.400 1 284 28 28 ASN N N 113.997 0.400 1 285 28 28 ASN H H 7.655 0.020 1 286 28 28 ASN CA C 54.479 0.400 1 287 28 28 ASN HA H 4.707 0.020 1 288 28 28 ASN CB C 41.016 0.400 1 289 28 28 ASN HB2 H 2.763 0.020 2 290 28 28 ASN HB3 H 2.660 0.020 2 291 28 28 ASN C C 174.316 0.400 1 292 29 29 SER N N 123.485 0.400 1 293 29 29 SER H H 9.126 0.020 1 294 29 29 SER CA C 56.952 0.400 1 295 29 29 SER HA H 3.920 0.020 1 296 29 29 SER CB C 62.219 0.400 1 297 29 29 SER HB2 H 2.041 0.020 2 298 29 29 SER HB3 H 2.892 0.020 2 299 29 29 SER C C 173.381 0.400 1 300 30 30 THR N N 115.195 0.400 1 301 30 30 THR H H 8.217 0.020 1 302 30 30 THR CA C 65.326 0.400 1 303 30 30 THR HA H 3.984 0.020 1 304 30 30 THR CB C 69.544 0.400 1 305 30 30 THR HB H 4.269 0.020 1 306 30 30 THR HG2 H 1.308 0.020 1 307 30 30 THR CG2 C 21.662 0.400 1 308 30 30 THR C C 175.317 0.400 1 309 31 31 ASN N N 122.788 0.400 1 310 31 31 ASN H H 8.667 0.020 1 311 31 31 ASN CA C 53.535 0.400 1 312 31 31 ASN HA H 4.861 0.020 1 313 31 31 ASN CB C 40.290 0.400 1 314 31 31 ASN HB2 H 3.775 0.020 2 315 31 31 ASN HB3 H 2.892 0.020 2 316 31 31 ASN C C 174.472 0.400 1 317 32 32 LYS N N 120.948 0.400 1 318 32 32 LYS H H 8.502 0.020 1 319 32 32 LYS CA C 58.193 0.400 1 320 32 32 LYS HA H 4.269 0.020 1 321 32 32 LYS CB C 32.575 0.400 1 322 32 32 LYS HB2 H 1.848 0.020 2 323 32 32 LYS HB3 H 1.778 0.020 2 324 32 32 LYS CG C 23.721 0.400 1 325 32 32 LYS HG2 H 1.438 0.020 2 326 32 32 LYS HG3 H 1.438 0.020 2 327 32 32 LYS CD C 28.973 0.400 1 328 32 32 LYS HD2 H 1.697 0.020 2 329 32 32 LYS HD3 H 1.697 0.020 2 330 32 32 LYS CE C 42.246 0.400 1 331 32 32 LYS HE2 H 2.981 0.020 2 332 32 32 LYS HE3 H 2.981 0.020 2 333 32 32 LYS C C 176.207 0.400 1 334 33 33 ASP N N 115.183 0.400 1 335 33 33 ASP H H 8.323 0.020 1 336 33 33 ASP CA C 55.644 0.400 1 337 33 33 ASP HA H 4.539 0.020 1 338 33 33 ASP CB C 43.199 0.400 1 339 33 33 ASP HB2 H 2.750 0.020 2 340 33 33 ASP HB3 H 1.964 0.020 2 341 33 33 ASP C C 176.630 0.400 1 342 34 34 TRP N N 122.165 0.400 1 343 34 34 TRP H H 8.356 0.020 1 344 34 34 TRP CA C 55.791 0.400 1 345 34 34 TRP HA H 5.145 0.020 1 346 34 34 TRP CB C 32.648 0.400 1 347 34 34 TRP HB2 H 2.925 0.020 2 348 34 34 TRP HB3 H 2.852 0.020 2 349 34 34 TRP CD1 C 127.468 0.400 1 350 34 34 TRP CE3 C 119.448 0.400 1 351 34 34 TRP NE1 N 127.314 0.400 1 352 34 34 TRP HD1 H 6.972 0.020 1 353 34 34 TRP HE3 H 7.076 0.020 1 354 34 34 TRP CZ3 C 120.887 0.400 1 355 34 34 TRP CZ2 C 114.450 0.400 1 356 34 34 TRP HE1 H 9.144 0.020 1 357 34 34 TRP HZ3 H 6.622 0.020 1 358 34 34 TRP CH2 C 124.256 0.400 1 359 34 34 TRP HZ2 H 7.491 0.020 1 360 34 34 TRP HH2 H 7.208 0.020 1 361 34 34 TRP C C 174.182 0.400 1 362 35 35 TRP N N 124.706 0.400 1 363 35 35 TRP H H 9.498 0.020 1 364 35 35 TRP CA C 53.899 0.400 1 365 35 35 TRP HA H 5.531 0.020 1 366 35 35 TRP CB C 31.483 0.400 1 367 35 35 TRP HB2 H 2.983 0.020 2 368 35 35 TRP HB3 H 2.828 0.020 2 369 35 35 TRP CD1 C 125.239 0.400 1 370 35 35 TRP CE3 C 121.683 0.400 1 371 35 35 TRP NE1 N 129.359 0.400 1 372 35 35 TRP HD1 H 7.582 0.020 1 373 35 35 TRP HE3 H 7.082 0.020 1 374 35 35 TRP CZ3 C 120.335 0.400 1 375 35 35 TRP CZ2 C 114.480 0.400 1 376 35 35 TRP HE1 H 9.291 0.020 1 377 35 35 TRP HZ3 H 6.707 0.020 1 378 35 35 TRP CH2 C 124.734 0.400 1 379 35 35 TRP HZ2 H 7.552 0.020 1 380 35 35 TRP HH2 H 7.217 0.020 1 381 35 35 TRP C C 174.160 0.400 1 382 36 36 LYS N N 124.398 0.400 1 383 36 36 LYS H H 8.852 0.020 1 384 36 36 LYS CA C 55.500 0.400 1 385 36 36 LYS HA H 4.361 0.020 1 386 36 36 LYS CB C 34.322 0.400 1 387 36 36 LYS HB2 H 1.655 0.020 2 388 36 36 LYS HB3 H 1.655 0.020 2 389 36 36 LYS CG C 25.140 0.400 1 390 36 36 LYS HG2 H 1.434 0.020 2 391 36 36 LYS HG3 H 1.340 0.020 2 392 36 36 LYS CD C 28.689 0.400 1 393 36 36 LYS CE C 41.749 0.400 1 394 36 36 LYS HE2 H 2.974 0.020 2 395 36 36 LYS HE3 H 2.974 0.020 2 396 36 36 LYS C C 175.429 0.400 1 397 37 37 VAL N N 122.097 0.400 1 398 37 37 VAL H H 9.433 0.020 1 399 37 37 VAL CA C 59.207 0.400 1 400 37 37 VAL HA H 5.363 0.020 1 401 37 37 VAL CB C 36.794 0.400 1 402 37 37 VAL HB H 2.125 0.020 1 403 37 37 VAL HG1 H 0.835 0.020 2 404 37 37 VAL HG2 H 0.750 0.020 2 405 37 37 VAL CG1 C 21.307 0.400 1 406 37 37 VAL CG2 C 18.539 0.400 1 407 37 37 VAL C C 173.381 0.400 1 408 38 38 GLU N N 118.261 0.400 1 409 38 38 GLU H H 8.711 0.020 1 410 38 38 GLU CA C 54.046 0.400 1 411 38 38 GLU HA H 5.383 0.020 1 412 38 38 GLU CB C 32.357 0.400 1 413 38 38 GLU HB2 H 1.867 0.020 2 414 38 38 GLU HB3 H 1.867 0.020 2 415 38 38 GLU CG C 33.661 0.400 1 416 38 38 GLU HG2 H 2.196 0.020 2 417 38 38 GLU HG3 H 2.196 0.020 2 418 38 38 GLU C C 174.561 0.400 1 419 39 39 VAL N N 124.388 0.400 1 420 39 39 VAL H H 8.793 0.020 1 421 39 39 VAL CA C 60.959 0.400 1 422 39 39 VAL HA H 4.476 0.020 1 423 39 39 VAL CB C 33.521 0.400 1 424 39 39 VAL HB H 2.106 0.020 1 425 39 39 VAL HG1 H 1.037 0.020 2 426 39 39 VAL HG2 H 0.960 0.020 2 427 39 39 VAL CG1 C 20.810 0.400 1 428 39 39 VAL CG2 C 18.823 0.400 1 429 39 39 VAL C C 174.449 0.400 1 430 40 40 ASN N N 126.491 0.400 1 431 40 40 ASN H H 9.452 0.020 1 432 40 40 ASN CA C 55.355 0.400 1 433 40 40 ASN HA H 4.295 0.020 1 434 40 40 ASN CB C 37.306 0.400 1 435 40 40 ASN HB2 H 3.020 0.020 2 436 40 40 ASN HB3 H 2.853 0.020 2 437 40 40 ASN C C 174.004 0.400 1 438 41 41 ASP N N 112.534 0.400 1 439 41 41 ASP H H 8.741 0.020 1 440 41 41 ASP CA C 54.986 0.400 1 441 41 41 ASP HA H 4.411 0.020 1 442 41 41 ASP CB C 38.688 0.400 1 443 41 41 ASP HB2 H 2.950 0.020 2 444 41 41 ASP HB3 H 2.950 0.020 2 445 41 41 ASP C C 174.538 0.400 1 446 42 42 ARG N N 120.189 0.400 1 447 42 42 ARG H H 8.177 0.020 1 448 42 42 ARG CA C 55.282 0.400 1 449 42 42 ARG HA H 4.630 0.020 1 450 42 42 ARG CB C 32.211 0.400 1 451 42 42 ARG HB2 H 1.926 0.020 2 452 42 42 ARG HB3 H 1.784 0.020 2 453 42 42 ARG CG C 26.702 0.400 1 454 42 42 ARG HG2 H 1.655 0.020 2 455 42 42 ARG HG3 H 1.655 0.020 2 456 42 42 ARG CD C 43.240 0.400 1 457 42 42 ARG HD2 H 3.265 0.020 2 458 42 42 ARG HD3 H 3.265 0.020 2 459 42 42 ARG C C 174.338 0.400 1 460 43 43 GLN N N 118.640 0.400 1 461 43 43 GLN H H 8.367 0.020 1 462 43 43 GLN CA C 53.751 0.400 1 463 43 43 GLN HA H 5.454 0.020 1 464 43 43 GLN CB C 31.701 0.400 1 465 43 43 GLN HB2 H 1.835 0.020 2 466 43 43 GLN HB3 H 1.694 0.020 2 467 43 43 GLN CG C 33.720 0.400 1 468 43 43 GLN HG2 H 2.273 0.020 2 469 43 43 GLN HG3 H 2.080 0.020 2 470 43 43 GLN C C 176.141 0.400 1 471 44 44 GLY N N 108.501 0.400 1 472 44 44 GLY H H 8.608 0.020 1 473 44 44 GLY CA C 45.238 0.400 1 474 44 44 GLY HA2 H 3.999 0.020 2 475 44 44 GLY HA3 H 3.870 0.020 2 476 44 44 GLY C C 170.244 0.400 1 477 45 45 PHE N N 119.029 0.400 1 478 45 45 PHE H H 9.303 0.020 1 479 45 45 PHE CA C 58.553 0.400 1 480 45 45 PHE HA H 5.634 0.020 1 481 45 45 PHE CB C 42.835 0.400 1 482 45 45 PHE HB2 H 2.994 0.020 2 483 45 45 PHE HB3 H 2.557 0.020 2 484 45 45 PHE CD1 C 131.510 0.400 1 485 45 45 PHE HD1 H 7.020 0.020 1 486 45 45 PHE CE1 C 129.577 0.400 1 487 45 45 PHE HE1 H 7.323 0.020 1 488 45 45 PHE CZ C 131.544 0.400 1 489 45 45 PHE HZ H 7.322 0.020 1 490 45 45 PHE CE2 C 129.577 0.400 1 491 45 45 PHE HE2 H 7.323 0.020 1 492 45 45 PHE CD2 C 131.510 0.400 1 493 45 45 PHE HD2 H 7.020 0.020 1 494 45 45 PHE C C 175.584 0.400 1 495 46 46 VAL N N 111.131 0.400 1 496 46 46 VAL H H 9.143 0.020 1 497 46 46 VAL CA C 57.829 0.400 1 498 46 46 VAL HA H 4.844 0.020 1 499 46 46 VAL CB C 33.376 0.400 1 500 46 46 VAL HB H 1.817 0.020 1 501 46 46 VAL HG1 H 0.698 0.020 2 502 46 46 VAL HG2 H 1.094 0.020 2 503 46 46 VAL CG1 C 17.123 0.400 1 504 46 46 VAL CG2 C 22.105 0.400 1 505 47 47 PRO CD C 49.846 0.400 1 506 47 47 PRO CA C 61.541 0.400 1 507 47 47 PRO HA H 3.851 0.020 1 508 47 47 PRO CB C 29.418 0.400 1 509 47 47 PRO HB2 H 1.143 0.020 2 510 47 47 PRO HB3 H 1.080 0.020 2 511 47 47 PRO CG C 27.213 0.400 1 512 47 47 PRO HG2 H 0.379 0.020 2 513 47 47 PRO HG3 H 0.624 0.020 2 514 47 47 PRO HD2 H 2.458 0.020 2 515 47 47 PRO HD3 H 2.286 0.020 2 516 47 47 PRO C C 177.654 0.400 1 517 48 48 ALA N N 130.207 0.400 1 518 48 48 ALA H H 7.631 0.020 1 519 48 48 ALA CA C 54.554 0.400 1 520 48 48 ALA HA H 2.643 0.020 1 521 48 48 ALA HB H -0.099 0.020 1 522 48 48 ALA CB C 15.256 0.400 1 523 48 48 ALA C C 178.744 0.400 1 524 49 49 ALA N N 113.960 0.400 1 525 49 49 ALA H H 8.389 0.020 1 526 49 49 ALA CA C 52.805 0.400 1 527 49 49 ALA HA H 4.063 0.020 1 528 49 49 ALA HB H 1.243 0.020 1 529 49 49 ALA CB C 17.727 0.400 1 530 49 49 ALA C C 177.342 0.400 1 531 50 50 TYR N N 116.306 0.400 1 532 50 50 TYR H H 7.830 0.020 1 533 50 50 TYR CA C 57.462 0.400 1 534 50 50 TYR HA H 4.681 0.020 1 535 50 50 TYR CB C 37.390 0.400 1 536 50 50 TYR HB2 H 3.330 0.020 2 537 50 50 TYR HB3 H 3.086 0.020 2 538 50 50 TYR CD1 C 130.736 0.400 1 539 50 50 TYR HD1 H 6.828 0.020 1 540 50 50 TYR CE1 C 118.560 0.400 1 541 50 50 TYR HE1 H 6.782 0.020 1 542 50 50 TYR CE2 C 118.560 0.400 1 543 50 50 TYR HE2 H 6.782 0.020 1 544 50 50 TYR CD2 C 130.736 0.400 1 545 50 50 TYR HD2 H 6.828 0.020 1 546 50 50 TYR C C 174.538 0.400 1 547 51 51 VAL N N 110.732 0.400 1 548 51 51 VAL H H 7.472 0.020 1 549 51 51 VAL CA C 58.118 0.400 1 550 51 51 VAL HA H 5.531 0.020 1 551 51 51 VAL CB C 36.377 0.400 1 552 51 51 VAL HB H 1.936 0.020 1 553 51 51 VAL HG1 H 0.750 0.020 2 554 51 51 VAL HG2 H 0.750 0.020 2 555 51 51 VAL CG1 C 21.676 0.400 1 556 51 51 VAL CG2 C 18.546 0.400 1 557 51 51 VAL C C 173.381 0.400 1 558 52 52 LYS N N 118.323 0.400 1 559 52 52 LYS H H 8.697 0.020 1 560 52 52 LYS CA C 54.062 0.400 1 561 52 52 LYS HA H 4.831 0.020 1 562 52 52 LYS CB C 36.814 0.400 1 563 52 52 LYS HB2 H 1.728 0.020 2 564 52 52 LYS HB3 H 1.728 0.020 2 565 52 52 LYS CG C 23.932 0.400 1 566 52 52 LYS HG2 H 1.439 0.020 2 567 52 52 LYS HG3 H 1.382 0.020 2 568 52 52 LYS CD C 29.245 0.400 1 569 52 52 LYS HD2 H 1.634 0.020 2 570 52 52 LYS HD3 H 1.634 0.020 2 571 52 52 LYS HE2 H 2.953 0.020 2 572 52 52 LYS HE3 H 2.953 0.020 2 573 52 52 LYS C C 175.851 0.400 1 574 53 53 LYS N N 125.862 0.400 1 575 53 53 LYS H H 9.191 0.020 1 576 53 53 LYS CA C 58.266 0.400 1 577 53 53 LYS HA H 4.539 0.020 1 578 53 53 LYS CB C 33.012 0.400 1 579 53 53 LYS HB2 H 1.698 0.020 2 580 53 53 LYS HB3 H 1.829 0.020 2 581 53 53 LYS CG C 25.495 0.400 1 582 53 53 LYS HG2 H 1.413 0.020 2 583 53 53 LYS HG3 H 1.413 0.020 2 584 53 53 LYS CD C 29.257 0.400 1 585 53 53 LYS CE C 42.814 0.400 1 586 53 53 LYS HE2 H 2.982 0.020 2 587 53 53 LYS HE3 H 2.982 0.020 2 588 53 53 LYS C C 176.029 0.400 1 589 54 54 LEU N N 125.645 0.400 1 590 54 54 LEU H H 8.390 0.020 1 591 54 54 LEU CA C 53.826 0.400 1 592 54 54 LEU HA H 4.565 0.020 1 593 54 54 LEU CB C 43.565 0.400 1 594 54 54 LEU HB2 H 1.566 0.020 2 595 54 54 LEU HB3 H 1.566 0.020 2 596 54 54 LEU CG C 26.347 0.400 1 597 54 54 LEU HG H 1.490 0.020 1 598 54 54 LEU HD1 H 0.852 0.020 2 599 54 54 LEU HD2 H 0.852 0.020 2 600 54 54 LEU CD1 C 22.514 0.400 1 601 54 54 LEU C C 176.630 0.400 1 602 55 55 ASP N N 121.805 0.400 1 603 55 55 ASP H H 8.631 0.020 1 604 55 55 ASP CA C 53.899 0.400 1 605 55 55 ASP HA H 4.784 0.020 1 606 55 55 ASP CB C 39.999 0.400 1 607 55 55 ASP HB2 H 2.827 0.020 2 608 55 55 ASP HB3 H 2.686 0.020 2 609 55 55 ASP C C 175.718 0.400 1 610 56 56 SER N N 116.751 0.400 1 611 56 56 SER H H 8.370 0.020 1 612 56 56 SER CA C 58.118 0.400 1 613 56 56 SER HA H 4.552 0.020 1 614 56 56 SER CB C 64.523 0.400 1 615 56 56 SER HB2 H 3.961 0.020 2 616 56 56 SER HB3 H 3.814 0.020 2 617 56 56 SER HG H 5.042 0.020 1 618 56 56 SER C C 175.184 0.400 1 619 57 57 GLY N N 111.683 0.400 1 620 57 57 GLY H H 8.656 0.020 1 621 57 57 GLY CA C 45.301 0.400 1 622 57 57 GLY HA2 H 4.052 0.020 2 623 57 57 GLY HA3 H 4.052 0.020 2 624 57 57 GLY C C 174.605 0.400 1 625 58 58 THR N N 111.906 0.400 1 626 58 58 THR H H 8.181 0.020 1 627 58 58 THR CA C 61.780 0.400 1 628 58 58 THR HA H 4.409 0.020 1 629 58 58 THR CB C 69.843 0.400 1 630 58 58 THR HB H 4.366 0.020 1 631 58 58 THR HG2 H 1.184 0.020 1 632 58 58 THR CG2 C 21.307 0.400 1 633 58 58 THR C C 175.251 0.400 1 634 59 59 GLY N N 110.941 0.400 1 635 59 59 GLY H H 8.449 0.020 1 636 59 59 GLY CA C 45.093 0.400 1 637 59 59 GLY HA2 H 4.100 0.020 2 638 59 59 GLY HA3 H 3.862 0.020 2 639 59 59 GLY C C 173.693 0.400 1 640 60 60 LYS N N 120.070 0.400 1 641 60 60 LYS H H 7.738 0.020 1 642 60 60 LYS CA C 55.791 0.400 1 643 60 60 LYS HA H 4.333 0.020 1 644 60 60 LYS CB C 33.303 0.400 1 645 60 60 LYS HB2 H 1.765 0.020 2 646 60 60 LYS HB3 H 1.765 0.020 2 647 60 60 LYS CG C 24.005 0.400 1 648 60 60 LYS HG2 H 1.333 0.020 2 649 60 60 LYS HG3 H 1.333 0.020 2 650 60 60 LYS CD C 28.902 0.400 1 651 60 60 LYS HD2 H 1.629 0.020 2 652 60 60 LYS HD3 H 1.629 0.020 2 653 60 60 LYS CE C 42.033 0.400 1 654 60 60 LYS HE2 H 2.948 0.020 2 655 60 60 LYS HE3 H 2.948 0.020 2 656 60 60 LYS C C 175.429 0.400 1 657 61 61 GLU N N 122.891 0.400 1 658 61 61 GLU H H 8.686 0.020 1 659 61 61 GLU CA C 55.719 0.400 1 660 61 61 GLU HA H 4.514 0.020 1 661 61 61 GLU CB C 29.586 0.400 1 662 61 61 GLU HB2 H 2.091 0.020 2 663 61 61 GLU HB3 H 2.091 0.020 2 664 61 61 GLU CG C 33.941 0.400 1 665 61 61 GLU HG2 H 2.302 0.020 2 666 61 61 GLU HG3 H 2.434 0.020 2 667 61 61 GLU C C 174.338 0.400 1 668 62 62 LEU N N 123.976 0.400 1 669 62 62 LEU H H 8.489 0.020 1 670 62 62 LEU CA C 53.390 0.400 1 671 62 62 LEU HA H 5.402 0.020 1 672 62 62 LEU CB C 46.185 0.400 1 673 62 62 LEU HB2 H 1.703 0.020 2 674 62 62 LEU HB3 H 1.382 0.020 2 675 62 62 LEU CG C 25.495 0.400 1 676 62 62 LEU HG H 1.573 0.020 1 677 62 62 LEU HD1 H 0.830 0.020 2 678 62 62 LEU HD2 H 0.795 0.020 2 679 62 62 LEU CD1 C 22.585 0.400 1 680 62 62 LEU CD2 C 22.500 0.400 1 681 62 62 LEU C C 177.097 0.400 1 682 63 63 VAL N N 111.328 0.400 1 683 63 63 VAL H H 9.149 0.020 1 684 63 63 VAL CA C 57.902 0.400 1 685 63 63 VAL HA H 5.262 0.020 1 686 63 63 VAL CB C 35.920 0.400 1 687 63 63 VAL HB H 2.006 0.020 1 688 63 63 VAL HG1 H 1.073 0.020 2 689 63 63 VAL HG2 H 0.821 0.020 2 690 63 63 VAL CG1 C 23.508 0.400 1 691 63 63 VAL CG2 C 19.604 0.400 1 692 63 63 VAL C C 172.402 0.400 1 693 64 64 LEU N N 123.325 0.400 1 694 64 64 LEU H H 8.976 0.020 1 695 64 64 LEU CA C 52.225 0.400 1 696 64 64 LEU HA H 5.132 0.020 1 697 64 64 LEU CB C 46.840 0.400 1 698 64 64 LEU HB2 H 1.707 0.020 2 699 64 64 LEU HB3 H 1.372 0.020 2 700 64 64 LEU CG C 26.418 0.400 1 701 64 64 LEU HG H 1.241 0.020 1 702 64 64 LEU HD1 H 0.842 0.020 2 703 64 64 LEU HD2 H 0.807 0.020 2 704 64 64 LEU CD1 C 23.508 0.400 1 705 64 64 LEU C C 176.519 0.400 1 706 65 65 ALA N N 127.315 0.400 1 707 65 65 ALA H H 9.215 0.020 1 708 65 65 ALA CA C 52.513 0.400 1 709 65 65 ALA HA H 4.552 0.020 1 710 65 65 ALA HB H 1.669 0.020 1 711 65 65 ALA CB C 19.254 0.400 1 712 65 65 ALA C C 178.232 0.400 1 713 66 66 LEU N N 127.760 0.400 1 714 66 66 LEU H H 9.292 0.020 1 715 66 66 LEU CA C 55.683 0.400 1 716 66 66 LEU HA H 3.917 0.020 1 717 66 66 LEU CB C 43.863 0.400 1 718 66 66 LEU HB2 H 1.280 0.020 2 719 66 66 LEU HB3 H 0.724 0.020 2 720 66 66 LEU CG C 26.428 0.400 1 721 66 66 LEU HG H 1.406 0.020 1 722 66 66 LEU HD1 H 0.694 0.020 2 723 66 66 LEU HD2 H 0.624 0.020 2 724 66 66 LEU CD1 C 24.988 0.400 1 725 66 66 LEU CD2 C 21.510 0.400 1 726 66 66 LEU C C 173.376 0.400 1 727 67 67 TYR N N 111.780 0.400 1 728 67 67 TYR H H 7.190 0.020 1 729 67 67 TYR CA C 54.649 0.400 1 730 67 67 TYR HA H 4.575 0.020 1 731 67 67 TYR CB C 42.903 0.400 1 732 67 67 TYR HB2 H 3.097 0.020 2 733 67 67 TYR HB3 H 2.177 0.020 2 734 67 67 TYR CD1 C 133.795 0.400 1 735 67 67 TYR HD1 H 6.734 0.020 1 736 67 67 TYR CE1 C 117.392 0.400 1 737 67 67 TYR HE1 H 6.573 0.020 1 738 67 67 TYR CE2 C 117.392 0.400 1 739 67 67 TYR HE2 H 6.573 0.020 1 740 67 67 TYR CD2 C 133.795 0.400 1 741 67 67 TYR HD2 H 6.734 0.020 1 742 67 67 TYR C C 173.353 0.400 1 743 68 68 ASP N N 117.825 0.400 1 744 68 68 ASP H H 8.353 0.020 1 745 68 68 ASP CA C 54.627 0.400 1 746 68 68 ASP HA H 4.617 0.020 1 747 68 68 ASP CB C 41.452 0.400 1 748 68 68 ASP HB2 H 2.827 0.020 2 749 68 68 ASP HB3 H 2.647 0.020 2 750 68 68 ASP C C 176.185 0.400 1 751 69 69 TYR N N 120.102 0.400 1 752 69 69 TYR H H 8.842 0.020 1 753 69 69 TYR CA C 59.139 0.400 1 754 69 69 TYR HA H 4.848 0.020 1 755 69 69 TYR CB C 43.201 0.400 1 756 69 69 TYR HB2 H 3.084 0.020 2 757 69 69 TYR HB3 H 2.827 0.020 2 758 69 69 TYR CD1 C 133.263 0.400 1 759 69 69 TYR HD1 H 7.220 0.020 1 760 69 69 TYR CE1 C 118.046 0.400 1 761 69 69 TYR HE1 H 6.923 0.020 1 762 69 69 TYR CE2 C 118.046 0.400 1 763 69 69 TYR HE2 H 6.923 0.020 1 764 69 69 TYR CD2 C 133.229 0.400 1 765 69 69 TYR HD2 H 7.220 0.020 1 766 69 69 TYR C C 172.847 0.400 1 767 70 70 GLN N N 125.190 0.400 1 768 70 70 GLN H H 7.769 0.020 1 769 70 70 GLN CA C 54.190 0.400 1 770 70 70 GLN HA H 4.282 0.020 1 771 70 70 GLN CB C 30.336 0.400 1 772 70 70 GLN HB2 H 1.913 0.020 2 773 70 70 GLN HB3 H 1.823 0.020 2 774 70 70 GLN CG C 33.102 0.400 1 775 70 70 GLN HG2 H 2.119 0.020 2 776 70 70 GLN HG3 H 2.119 0.020 2 777 70 70 GLN C C 173.849 0.400 1 778 71 71 GLU N N 122.647 0.400 1 779 71 71 GLU H H 8.055 0.020 1 780 71 71 GLU CA C 56.010 0.400 1 781 71 71 GLU HA H 4.089 0.020 1 782 71 71 GLU CB C 29.227 0.400 1 783 71 71 GLU HB2 H 1.961 0.020 2 784 71 71 GLU HB3 H 1.875 0.020 2 785 71 71 GLU CG C 33.175 0.400 1 786 71 71 GLU HG2 H 2.272 0.020 2 787 71 71 GLU HG3 H 2.272 0.020 2 788 71 71 GLU C C 175.273 0.400 1 789 72 72 LYS N N 123.615 0.400 1 790 72 72 LYS H H 8.277 0.020 1 791 72 72 LYS CA C 56.010 0.400 1 792 72 72 LYS HA H 4.346 0.020 1 793 72 72 LYS CB C 33.085 0.400 1 794 72 72 LYS HB2 H 1.784 0.020 2 795 72 72 LYS HB3 H 1.784 0.020 2 796 72 72 LYS CG C 24.005 0.400 1 797 72 72 LYS HG2 H 1.411 0.020 2 798 72 72 LYS HG3 H 1.411 0.020 2 799 72 72 LYS CD C 28.618 0.400 1 800 72 72 LYS HD2 H 1.642 0.020 2 801 72 72 LYS CE C 41.891 0.400 1 802 72 72 LYS C C 175.673 0.400 1 803 73 73 SER N N 122.683 0.400 1 804 73 73 SER H H 8.037 0.020 1 805 73 73 SER CA C 59.503 0.400 1 806 73 73 SER HA H 4.256 0.020 1 807 73 73 SER CB C 64.813 0.400 1 808 73 73 SER HB2 H 3.840 0.020 2 809 73 73 SER HB3 H 3.840 0.020 2 stop_ save_