data_11199 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PDZ domain of Enigma homologue protein ; _BMRB_accession_number 11199 _BMRB_flat_file_name bmr11199.str _Entry_type original _Submission_date 2010-07-22 _Accession_date 2010-07-23 _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 Qin X. . . 2 Tochio N. . . 3 Kigawa T. . . 4 Hayashi F. . . 5 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 547 "13C chemical shifts" 407 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-21 original author . stop_ _Original_release_date 2011-07-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the PDZ domain of Enigma homologue protein' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qin X. . . 2 Tochio N. . . 3 Kigawa T. . . 4 Hayashi F. . . 5 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Enigma homologue protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Enigma homologue protein' $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 'PDZ domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSSGSSGSVSLVGPAPWGFR LQGGKDFNMPLTISSLKDGG KASQAHVRIGDVVLSIDGIS AQGMTHLEAQNKIKACTGSL NMTLQRASAAAKSEPVSSGP SSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 VAL 10 SER 11 LEU 12 VAL 13 GLY 14 PRO 15 ALA 16 PRO 17 TRP 18 GLY 19 PHE 20 ARG 21 LEU 22 GLN 23 GLY 24 GLY 25 LYS 26 ASP 27 PHE 28 ASN 29 MET 30 PRO 31 LEU 32 THR 33 ILE 34 SER 35 SER 36 LEU 37 LYS 38 ASP 39 GLY 40 GLY 41 LYS 42 ALA 43 SER 44 GLN 45 ALA 46 HIS 47 VAL 48 ARG 49 ILE 50 GLY 51 ASP 52 VAL 53 VAL 54 LEU 55 SER 56 ILE 57 ASP 58 GLY 59 ILE 60 SER 61 ALA 62 GLN 63 GLY 64 MET 65 THR 66 HIS 67 LEU 68 GLU 69 ALA 70 GLN 71 ASN 72 LYS 73 ILE 74 LYS 75 ALA 76 CYS 77 THR 78 GLY 79 SER 80 LEU 81 ASN 82 MET 83 THR 84 LEU 85 GLN 86 ARG 87 ALA 88 SER 89 ALA 90 ALA 91 ALA 92 LYS 93 SER 94 GLU 95 PRO 96 VAL 97 SER 98 SER 99 GLY 100 PRO 101 SER 102 SER 103 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 1WF7 "Solution Structure Of The Pdz Domain Of Enigma Homologue Protein" 100.00 103 100.00 100.00 3.00e-65 DBJ BAA88828 "ENH3 [Mus musculus]" 90.29 239 97.85 98.92 1.50e-56 DBJ BAB22633 "unnamed protein product [Mus musculus]" 90.29 214 97.85 98.92 5.06e-57 DBJ BAB26304 "unnamed protein product [Mus musculus]" 90.29 214 97.85 98.92 5.06e-57 DBJ BAE28279 "unnamed protein product [Mus musculus]" 90.29 591 97.85 98.92 3.18e-53 GB ABB03726 "ENH1 [Mus musculus]" 90.29 591 97.85 98.92 3.05e-53 GB ADI88504 "ENH isoform 1b [Mus musculus]" 90.29 482 97.85 98.92 1.11e-53 GB ADI88505 "ENH isoform 1c [Mus musculus]" 90.29 526 97.85 98.92 2.29e-53 GB ADI88506 "ENH isoform 1d [Mus musculus]" 90.29 574 97.85 98.92 2.95e-53 GB ADI88507 "ENH isoform 1e [Mus musculus]" 90.29 614 97.85 98.92 4.05e-53 REF NP_001177781 "PDZ and LIM domain protein 5 isoform ENH1e [Mus musculus]" 90.29 614 97.85 98.92 4.05e-53 REF NP_001177782 "PDZ and LIM domain protein 5 isoform ENH4 [Mus musculus]" 90.29 214 97.85 98.92 5.06e-57 REF NP_001177783 "PDZ and LIM domain protein 5 isoform ENH1b [Mus musculus]" 90.29 482 97.85 98.92 1.11e-53 REF NP_001177784 "PDZ and LIM domain protein 5 isoform ENH1c [Mus musculus]" 90.29 526 97.85 98.92 2.29e-53 REF NP_001177785 "PDZ and LIM domain protein 5 isoform ENH1d [Mus musculus]" 90.29 574 97.85 98.92 2.95e-53 SP Q8CI51 "RecName: Full=PDZ and LIM domain protein 5; AltName: Full=Enigma homolog; AltName: Full=Enigma-like PDZ and LIM domains protein" 90.29 591 97.85 98.92 3.18e-53 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 'house mouse' 10090 Eukaryota Metazoa Mus musculus 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 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P030203-44 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.06mM 13C, 15N-labeled {protein;} 20mM {PiNa(pH6.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% NaN3 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.06 mM '[U-13C; U-15N]' PiNa 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address Delaglio.F. . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.854 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.7 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 6.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $VNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Enigma homologue protein' _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 GLY HA2 H 3.841 0.030 1 2 1 1 GLY HA3 H 3.841 0.030 1 3 1 1 GLY CA C 41.188 0.300 1 4 3 3 SER H H 8.132 0.030 1 5 3 3 SER N N 115.364 0.300 1 6 4 4 GLY H H 8.360 0.030 1 7 4 4 GLY HA2 H 3.968 0.030 1 8 4 4 GLY HA3 H 3.968 0.030 1 9 4 4 GLY C C 171.806 0.300 1 10 4 4 GLY CA C 43.148 0.300 1 11 4 4 GLY N N 110.478 0.300 1 12 5 5 SER H H 8.250 0.030 1 13 5 5 SER HA H 4.497 0.030 1 14 5 5 SER HB2 H 3.856 0.030 2 15 5 5 SER HB3 H 3.804 0.030 2 16 5 5 SER C C 171.833 0.300 1 17 5 5 SER CA C 55.942 0.300 1 18 5 5 SER CB C 61.903 0.300 1 19 5 5 SER N N 115.237 0.300 1 20 6 6 SER H H 8.323 0.030 1 21 6 6 SER HA H 4.828 0.030 1 22 6 6 SER HB2 H 3.779 0.030 1 23 6 6 SER HB3 H 3.779 0.030 1 24 6 6 SER C C 172.212 0.300 1 25 6 6 SER CA C 55.698 0.300 1 26 6 6 SER CB C 62.380 0.300 1 27 6 6 SER N N 117.058 0.300 1 28 7 7 GLY H H 8.549 0.030 1 29 7 7 GLY HA2 H 4.174 0.030 2 30 7 7 GLY HA3 H 3.954 0.030 2 31 7 7 GLY C C 170.563 0.300 1 32 7 7 GLY CA C 43.004 0.300 1 33 7 7 GLY N N 109.563 0.300 1 34 8 8 SER H H 8.207 0.030 1 35 8 8 SER HA H 5.041 0.030 1 36 8 8 SER HB2 H 3.764 0.030 2 37 8 8 SER HB3 H 3.694 0.030 2 38 8 8 SER C C 171.654 0.300 1 39 8 8 SER CA C 55.498 0.300 1 40 8 8 SER CB C 62.233 0.300 1 41 8 8 SER N N 115.694 0.300 1 42 9 9 VAL H H 8.804 0.030 1 43 9 9 VAL HA H 4.479 0.030 1 44 9 9 VAL HB H 1.795 0.030 1 45 9 9 VAL HG1 H 0.697 0.030 1 46 9 9 VAL HG2 H 0.639 0.030 1 47 9 9 VAL C C 171.944 0.300 1 48 9 9 VAL CA C 57.874 0.300 1 49 9 9 VAL CB C 33.034 0.300 1 50 9 9 VAL CG1 C 19.209 0.300 2 51 9 9 VAL CG2 C 17.767 0.300 2 52 9 9 VAL N N 119.767 0.300 1 53 10 10 SER H H 8.452 0.030 1 54 10 10 SER HA H 5.085 0.030 1 55 10 10 SER HB2 H 3.628 0.030 2 56 10 10 SER HB3 H 3.473 0.030 2 57 10 10 SER C C 171.119 0.300 1 58 10 10 SER CA C 54.255 0.300 1 59 10 10 SER CB C 62.025 0.300 1 60 10 10 SER N N 119.797 0.300 1 61 11 11 LEU H H 8.986 0.030 1 62 11 11 LEU HA H 4.598 0.030 1 63 11 11 LEU HB2 H 1.791 0.030 2 64 11 11 LEU HB3 H 1.398 0.030 2 65 11 11 LEU HD1 H 0.822 0.030 1 66 11 11 LEU HD2 H 0.669 0.030 1 67 11 11 LEU HG H 1.532 0.030 1 68 11 11 LEU C C 173.639 0.300 1 69 11 11 LEU CA C 50.958 0.300 1 70 11 11 LEU CB C 40.422 0.300 1 71 11 11 LEU CD1 C 23.622 0.300 2 72 11 11 LEU CD2 C 22.361 0.300 2 73 11 11 LEU CG C 25.288 0.300 1 74 11 11 LEU N N 125.788 0.300 1 75 12 12 VAL H H 8.670 0.030 1 76 12 12 VAL HA H 4.061 0.030 1 77 12 12 VAL HB H 2.010 0.030 1 78 12 12 VAL HG1 H 1.114 0.030 1 79 12 12 VAL HG2 H 1.010 0.030 1 80 12 12 VAL C C 174.590 0.300 1 81 12 12 VAL CA C 60.851 0.300 1 82 12 12 VAL CB C 30.053 0.300 1 83 12 12 VAL CG1 C 18.723 0.300 2 84 12 12 VAL CG2 C 19.235 0.300 2 85 12 12 VAL N N 124.718 0.300 1 86 13 13 GLY H H 8.275 0.030 1 87 13 13 GLY HA2 H 3.772 0.030 1 88 13 13 GLY HA3 H 3.772 0.030 1 89 13 13 GLY C C 169.261 0.300 1 90 13 13 GLY CA C 43.292 0.300 1 91 13 13 GLY N N 113.729 0.300 1 92 14 14 PRO HA H 4.391 0.030 1 93 14 14 PRO HB2 H 2.173 0.030 1 94 14 14 PRO HB3 H 2.173 0.030 1 95 14 14 PRO HD2 H 3.383 0.030 2 96 14 14 PRO HD3 H 3.341 0.030 2 97 14 14 PRO HG2 H 1.799 0.030 2 98 14 14 PRO HG3 H 1.605 0.030 2 99 14 14 PRO C C 172.679 0.300 1 100 14 14 PRO CA C 59.722 0.300 1 101 14 14 PRO CB C 33.077 0.300 1 102 14 14 PRO CD C 47.542 0.300 1 103 14 14 PRO CG C 22.163 0.300 1 104 15 15 ALA H H 7.613 0.030 1 105 15 15 ALA HA H 2.263 0.030 1 106 15 15 ALA HB H 0.658 0.030 1 107 15 15 ALA C C 172.502 0.300 1 108 15 15 ALA CA C 48.527 0.300 1 109 15 15 ALA CB C 13.394 0.300 1 110 15 15 ALA N N 122.046 0.300 1 111 16 16 PRO HA H 4.187 0.030 1 112 16 16 PRO HB2 H 2.391 0.030 2 113 16 16 PRO HB3 H 2.065 0.030 2 114 16 16 PRO HD2 H 3.361 0.030 1 115 16 16 PRO HD3 H 3.361 0.030 1 116 16 16 PRO HG2 H 1.788 0.030 2 117 16 16 PRO HG3 H 1.726 0.030 2 118 16 16 PRO C C 175.261 0.300 1 119 16 16 PRO CA C 59.189 0.300 1 120 16 16 PRO CB C 33.883 0.300 1 121 16 16 PRO CD C 49.342 0.300 1 122 16 16 PRO CG C 22.354 0.300 1 123 17 17 TRP H H 8.529 0.030 1 124 17 17 TRP HA H 4.802 0.030 1 125 17 17 TRP HB2 H 3.520 0.030 2 126 17 17 TRP HB3 H 2.892 0.030 2 127 17 17 TRP HD1 H 7.010 0.030 1 128 17 17 TRP HE1 H 10.108 0.030 1 129 17 17 TRP HE3 H 7.194 0.030 1 130 17 17 TRP HH2 H 6.756 0.030 1 131 17 17 TRP HZ2 H 7.280 0.030 1 132 17 17 TRP HZ3 H 6.482 0.030 1 133 17 17 TRP C C 174.445 0.300 1 134 17 17 TRP CA C 54.691 0.300 1 135 17 17 TRP CB C 30.608 0.300 1 136 17 17 TRP CD1 C 125.707 0.300 1 137 17 17 TRP CE3 C 117.746 0.300 1 138 17 17 TRP CH2 C 122.335 0.300 1 139 17 17 TRP CZ2 C 112.846 0.300 1 140 17 17 TRP CZ3 C 119.705 0.300 1 141 17 17 TRP N N 122.496 0.300 1 142 17 17 TRP NE1 N 128.792 0.300 1 143 18 18 GLY H H 8.223 0.030 1 144 18 18 GLY HA2 H 4.317 0.030 2 145 18 18 GLY HA3 H 3.963 0.030 2 146 18 18 GLY C C 173.467 0.300 1 147 18 18 GLY CA C 44.548 0.300 1 148 18 18 GLY N N 103.956 0.300 1 149 19 19 PHE H H 7.377 0.030 1 150 19 19 PHE HA H 5.498 0.030 1 151 19 19 PHE HB2 H 3.205 0.030 2 152 19 19 PHE HB3 H 2.841 0.030 2 153 19 19 PHE HD1 H 6.803 0.030 3 154 19 19 PHE HD2 H 6.803 0.030 3 155 19 19 PHE HE1 H 6.831 0.030 3 156 19 19 PHE HE2 H 6.831 0.030 3 157 19 19 PHE HZ H 6.966 0.030 1 158 19 19 PHE C C 170.234 0.300 1 159 19 19 PHE CA C 54.017 0.300 1 160 19 19 PHE CB C 39.773 0.300 1 161 19 19 PHE CD1 C 129.568 0.300 1 162 19 19 PHE CD2 C 129.568 0.300 1 163 19 19 PHE CE1 C 128.001 0.300 3 164 19 19 PHE CE2 C 128.001 0.300 3 165 19 19 PHE CZ C 127.450 0.300 1 166 19 19 PHE N N 116.279 0.300 1 167 20 20 ARG H H 7.961 0.030 1 168 20 20 ARG HA H 4.606 0.030 1 169 20 20 ARG HB2 H 1.842 0.030 2 170 20 20 ARG HB3 H 1.635 0.030 2 171 20 20 ARG HD2 H 3.118 0.030 1 172 20 20 ARG HD3 H 3.118 0.030 1 173 20 20 ARG HG2 H 1.536 0.030 1 174 20 20 ARG HG3 H 1.536 0.030 1 175 20 20 ARG C C 172.777 0.300 1 176 20 20 ARG CA C 52.052 0.300 1 177 20 20 ARG CB C 31.821 0.300 1 178 20 20 ARG CD C 40.992 0.300 1 179 20 20 ARG CG C 25.140 0.300 1 180 20 20 ARG N N 117.820 0.300 1 181 21 21 LEU H H 8.724 0.030 1 182 21 21 LEU HA H 5.431 0.030 1 183 21 21 LEU HB2 H 1.577 0.030 2 184 21 21 LEU HB3 H 1.310 0.030 2 185 21 21 LEU HD1 H 0.731 0.030 1 186 21 21 LEU HD2 H 0.781 0.030 1 187 21 21 LEU HG H 1.648 0.030 1 188 21 21 LEU C C 174.858 0.300 1 189 21 21 LEU CA C 51.129 0.300 1 190 21 21 LEU CB C 44.008 0.300 1 191 21 21 LEU CD1 C 23.523 0.300 2 192 21 21 LEU CD2 C 23.079 0.300 2 193 21 21 LEU CG C 24.296 0.300 1 194 21 21 LEU N N 120.432 0.300 1 195 22 22 GLN H H 9.076 0.030 1 196 22 22 GLN HA H 4.582 0.030 1 197 22 22 GLN HB2 H 1.837 0.030 1 198 22 22 GLN HB3 H 1.837 0.030 1 199 22 22 GLN HE21 H 7.122 0.030 2 200 22 22 GLN HE22 H 6.723 0.030 2 201 22 22 GLN HG2 H 2.190 0.030 1 202 22 22 GLN HG3 H 2.190 0.030 1 203 22 22 GLN C C 171.778 0.300 1 204 22 22 GLN CA C 51.715 0.300 1 205 22 22 GLN CB C 30.236 0.300 1 206 22 22 GLN CG C 30.986 0.300 1 207 22 22 GLN N N 119.068 0.300 1 208 22 22 GLN NE2 N 111.111 0.300 1 209 23 23 GLY H H 8.320 0.030 1 210 23 23 GLY HA2 H 4.638 0.030 2 211 23 23 GLY HA3 H 3.280 0.030 2 212 23 23 GLY C C 170.354 0.300 1 213 23 23 GLY CA C 42.549 0.300 1 214 23 23 GLY N N 106.908 0.300 1 215 24 24 GLY H H 7.449 0.030 1 216 24 24 GLY HA2 H 4.917 0.030 2 217 24 24 GLY HA3 H 3.887 0.030 2 218 24 24 GLY C C 173.918 0.300 1 219 24 24 GLY CA C 41.035 0.300 1 220 24 24 GLY N N 103.937 0.300 1 221 25 25 LYS H H 8.691 0.030 1 222 25 25 LYS HA H 4.103 0.030 1 223 25 25 LYS HB2 H 1.657 0.030 2 224 25 25 LYS HB3 H 1.356 0.030 2 225 25 25 LYS HD2 H 1.714 0.030 2 226 25 25 LYS HD3 H 1.534 0.030 2 227 25 25 LYS HE2 H 2.911 0.030 1 228 25 25 LYS HE3 H 2.911 0.030 1 229 25 25 LYS HG2 H 1.420 0.030 2 230 25 25 LYS HG3 H 1.289 0.030 2 231 25 25 LYS C C 176.268 0.300 1 232 25 25 LYS CA C 57.566 0.300 1 233 25 25 LYS CB C 30.817 0.300 1 234 25 25 LYS CD C 27.060 0.300 1 235 25 25 LYS CE C 39.888 0.300 1 236 25 25 LYS CG C 21.957 0.300 1 237 25 25 LYS N N 122.264 0.300 1 238 26 26 ASP H H 10.743 0.030 1 239 26 26 ASP HA H 4.219 0.030 1 240 26 26 ASP HB2 H 2.618 0.030 2 241 26 26 ASP HB3 H 2.376 0.030 2 242 26 26 ASP C C 173.725 0.300 1 243 26 26 ASP CA C 51.978 0.300 1 244 26 26 ASP CB C 34.469 0.300 1 245 26 26 ASP N N 113.233 0.300 1 246 27 27 PHE H H 7.857 0.030 1 247 27 27 PHE HA H 4.477 0.030 1 248 27 27 PHE HB2 H 3.422 0.030 2 249 27 27 PHE HB3 H 2.563 0.030 2 250 27 27 PHE HD1 H 7.095 0.030 3 251 27 27 PHE HD2 H 7.095 0.030 3 252 27 27 PHE HE1 H 7.168 0.030 3 253 27 27 PHE HE2 H 7.168 0.030 3 254 27 27 PHE HZ H 7.104 0.030 1 255 27 27 PHE C C 172.365 0.300 1 256 27 27 PHE CA C 55.438 0.300 1 257 27 27 PHE CB C 38.448 0.300 1 258 27 27 PHE CD1 C 129.379 0.300 3 259 27 27 PHE CD2 C 129.379 0.300 3 260 27 27 PHE CE1 C 129.379 0.300 3 261 27 27 PHE CE2 C 129.379 0.300 3 262 27 27 PHE CZ C 127.603 0.300 1 263 27 27 PHE N N 117.324 0.300 1 264 28 28 ASN H H 8.034 0.030 1 265 28 28 ASN HA H 4.381 0.030 1 266 28 28 ASN HB2 H 3.084 0.030 2 267 28 28 ASN HB3 H 2.718 0.030 2 268 28 28 ASN HD21 H 7.514 0.030 2 269 28 28 ASN HD22 H 6.763 0.030 2 270 28 28 ASN C C 171.253 0.300 1 271 28 28 ASN CA C 52.023 0.300 1 272 28 28 ASN CB C 35.311 0.300 1 273 28 28 ASN N N 115.926 0.300 1 274 28 28 ASN ND2 N 112.353 0.300 1 275 29 29 MET H H 7.369 0.030 1 276 29 29 MET HA H 5.012 0.030 1 277 29 29 MET HB2 H 2.121 0.030 2 278 29 29 MET HB3 H 1.793 0.030 2 279 29 29 MET HE H 2.063 0.030 1 280 29 29 MET HG2 H 2.631 0.030 1 281 29 29 MET HG3 H 2.631 0.030 1 282 29 29 MET C C 171.259 0.300 1 283 29 29 MET CA C 50.999 0.300 1 284 29 29 MET CB C 34.195 0.300 1 285 29 29 MET CE C 14.609 0.300 1 286 29 29 MET CG C 29.035 0.300 1 287 29 29 MET N N 114.006 0.300 1 288 30 30 PRO HA H 4.437 0.030 1 289 30 30 PRO HB2 H 2.294 0.030 2 290 30 30 PRO HB3 H 1.716 0.030 2 291 30 30 PRO HD2 H 3.771 0.030 2 292 30 30 PRO HD3 H 3.595 0.030 2 293 30 30 PRO HG2 H 1.920 0.030 1 294 30 30 PRO HG3 H 1.920 0.030 1 295 30 30 PRO C C 173.811 0.300 1 296 30 30 PRO CA C 60.325 0.300 1 297 30 30 PRO CB C 30.157 0.300 1 298 30 30 PRO CD C 48.427 0.300 1 299 30 30 PRO CG C 24.837 0.300 1 300 31 31 LEU H H 8.553 0.030 1 301 31 31 LEU HA H 4.817 0.030 1 302 31 31 LEU HB2 H 1.774 0.030 2 303 31 31 LEU HB3 H 1.330 0.030 2 304 31 31 LEU HD1 H 0.805 0.030 1 305 31 31 LEU HD2 H 0.650 0.030 1 306 31 31 LEU HG H 1.581 0.030 1 307 31 31 LEU C C 173.874 0.300 1 308 31 31 LEU CA C 52.712 0.300 1 309 31 31 LEU CB C 40.502 0.300 1 310 31 31 LEU CD1 C 24.473 0.300 2 311 31 31 LEU CD2 C 22.560 0.300 2 312 31 31 LEU CG C 24.684 0.300 1 313 31 31 LEU N N 124.401 0.300 1 314 32 32 THR H H 8.922 0.030 1 315 32 32 THR HA H 5.277 0.030 1 316 32 32 THR HB H 3.635 0.030 1 317 32 32 THR HG2 H 0.982 0.030 1 318 32 32 THR C C 172.046 0.300 1 319 32 32 THR CA C 57.508 0.300 1 320 32 32 THR CB C 70.862 0.300 1 321 32 32 THR CG2 C 19.363 0.300 1 322 32 32 THR N N 116.418 0.300 1 323 33 33 ILE H H 8.592 0.030 1 324 33 33 ILE HA H 4.309 0.030 1 325 33 33 ILE HB H 2.319 0.030 1 326 33 33 ILE HD1 H 0.135 0.030 1 327 33 33 ILE HG12 H 1.419 0.030 2 328 33 33 ILE HG13 H 1.115 0.030 2 329 33 33 ILE HG2 H 0.743 0.030 1 330 33 33 ILE C C 174.527 0.300 1 331 33 33 ILE CA C 57.477 0.300 1 332 33 33 ILE CB C 32.803 0.300 1 333 33 33 ILE CD1 C 7.298 0.300 1 334 33 33 ILE CG1 C 23.226 0.300 1 335 33 33 ILE CG2 C 15.097 0.300 1 336 33 33 ILE N N 121.796 0.300 1 337 34 34 SER H H 9.302 0.030 1 338 34 34 SER HA H 4.494 0.030 1 339 34 34 SER HB2 H 3.796 0.030 2 340 34 34 SER HB3 H 3.343 0.030 2 341 34 34 SER C C 172.231 0.300 1 342 34 34 SER CA C 56.360 0.300 1 343 34 34 SER CB C 62.724 0.300 1 344 34 34 SER N N 125.724 0.300 1 345 35 35 SER H H 7.455 0.030 1 346 35 35 SER HA H 4.364 0.030 1 347 35 35 SER HB2 H 3.705 0.030 2 348 35 35 SER HB3 H 3.587 0.030 2 349 35 35 SER C C 169.441 0.300 1 350 35 35 SER CA C 55.572 0.300 1 351 35 35 SER CB C 62.242 0.300 1 352 35 35 SER N N 114.478 0.300 1 353 36 36 LEU H H 8.325 0.030 1 354 36 36 LEU HA H 4.968 0.030 1 355 36 36 LEU HB2 H 1.419 0.030 2 356 36 36 LEU HB3 H 1.385 0.030 2 357 36 36 LEU HD1 H 0.749 0.030 1 358 36 36 LEU HD2 H 0.789 0.030 1 359 36 36 LEU HG H 1.305 0.030 1 360 36 36 LEU C C 173.577 0.300 1 361 36 36 LEU CA C 51.367 0.300 1 362 36 36 LEU CB C 44.841 0.300 1 363 36 36 LEU CD1 C 24.246 0.300 2 364 36 36 LEU CD2 C 23.310 0.300 2 365 36 36 LEU CG C 24.569 0.300 1 366 36 36 LEU N N 121.907 0.300 1 367 37 37 LYS H H 7.599 0.030 1 368 37 37 LYS HA H 4.342 0.030 1 369 37 37 LYS HB2 H 1.739 0.030 2 370 37 37 LYS HB3 H 1.663 0.030 2 371 37 37 LYS HD2 H 1.688 0.030 2 372 37 37 LYS HD3 H 1.596 0.030 2 373 37 37 LYS HE2 H 2.936 0.030 1 374 37 37 LYS HE3 H 2.936 0.030 1 375 37 37 LYS HG2 H 1.361 0.030 1 376 37 37 LYS HG3 H 1.361 0.030 1 377 37 37 LYS C C 175.404 0.300 1 378 37 37 LYS CA C 52.630 0.300 1 379 37 37 LYS CB C 31.233 0.300 1 380 37 37 LYS CD C 26.545 0.300 1 381 37 37 LYS CE C 39.919 0.300 1 382 37 37 LYS CG C 21.943 0.300 1 383 37 37 LYS N N 123.727 0.300 1 384 38 38 ASP H H 9.271 0.030 1 385 38 38 ASP HA H 4.391 0.030 1 386 38 38 ASP HB2 H 2.613 0.030 1 387 38 38 ASP HB3 H 2.613 0.030 1 388 38 38 ASP C C 175.125 0.300 1 389 38 38 ASP CA C 54.205 0.300 1 390 38 38 ASP CB C 38.047 0.300 1 391 38 38 ASP N N 109.310 0.300 1 392 39 39 GLY H H 8.657 0.030 1 393 39 39 GLY HA2 H 4.120 0.030 2 394 39 39 GLY HA3 H 3.748 0.030 2 395 39 39 GLY C C 172.524 0.300 1 396 39 39 GLY CA C 43.405 0.300 1 397 39 39 GLY N N 113.720 0.300 1 398 40 40 GLY H H 7.957 0.030 1 399 40 40 GLY HA2 H 4.230 0.030 2 400 40 40 GLY HA3 H 3.871 0.030 2 401 40 40 GLY C C 171.696 0.300 1 402 40 40 GLY CA C 42.403 0.300 1 403 40 40 GLY N N 105.955 0.300 1 404 41 41 LYS H H 8.879 0.030 1 405 41 41 LYS HA H 3.919 0.030 1 406 41 41 LYS HB2 H 2.162 0.030 2 407 41 41 LYS HB3 H 1.973 0.030 2 408 41 41 LYS HD2 H 1.790 0.030 2 409 41 41 LYS HD3 H 2.004 0.030 2 410 41 41 LYS HE2 H 3.041 0.030 2 411 41 41 LYS HE3 H 2.983 0.030 2 412 41 41 LYS HG2 H 1.534 0.030 2 413 41 41 LYS HG3 H 1.758 0.030 2 414 41 41 LYS C C 177.566 0.300 1 415 41 41 LYS CA C 58.402 0.300 1 416 41 41 LYS CB C 30.529 0.300 1 417 41 41 LYS CD C 26.765 0.300 1 418 41 41 LYS CE C 40.758 0.300 1 419 41 41 LYS CG C 24.900 0.300 1 420 41 41 LYS N N 117.699 0.300 1 421 42 42 ALA H H 8.141 0.030 1 422 42 42 ALA HA H 3.973 0.030 1 423 42 42 ALA HB H 1.261 0.030 1 424 42 42 ALA C C 176.203 0.300 1 425 42 42 ALA CA C 53.194 0.300 1 426 42 42 ALA CB C 15.470 0.300 1 427 42 42 ALA N N 120.547 0.300 1 428 43 43 SER H H 9.050 0.030 1 429 43 43 SER HA H 4.114 0.030 1 430 43 43 SER HB2 H 4.005 0.030 1 431 43 43 SER HB3 H 4.005 0.030 1 432 43 43 SER C C 177.144 0.300 1 433 43 43 SER CA C 59.194 0.300 1 434 43 43 SER CB C 60.597 0.300 1 435 43 43 SER N N 114.926 0.300 1 436 44 44 GLN H H 8.221 0.030 1 437 44 44 GLN HA H 3.980 0.030 1 438 44 44 GLN HB2 H 2.105 0.030 2 439 44 44 GLN HB3 H 2.048 0.030 2 440 44 44 GLN HE21 H 7.255 0.030 2 441 44 44 GLN HE22 H 6.793 0.030 2 442 44 44 GLN HG2 H 2.430 0.030 2 443 44 44 GLN HG3 H 2.297 0.030 2 444 44 44 GLN C C 174.034 0.300 1 445 44 44 GLN CA C 56.139 0.300 1 446 44 44 GLN CB C 26.446 0.300 1 447 44 44 GLN CG C 32.036 0.300 1 448 44 44 GLN N N 120.475 0.300 1 449 44 44 GLN NE2 N 111.558 0.300 1 450 45 45 ALA H H 7.244 0.030 1 451 45 45 ALA HA H 4.290 0.030 1 452 45 45 ALA HB H 1.375 0.030 1 453 45 45 ALA C C 173.797 0.300 1 454 45 45 ALA CA C 49.148 0.300 1 455 45 45 ALA CB C 16.901 0.300 1 456 45 45 ALA N N 119.416 0.300 1 457 46 46 HIS H H 7.747 0.030 1 458 46 46 HIS HA H 4.164 0.030 1 459 46 46 HIS HB2 H 3.543 0.030 2 460 46 46 HIS HB3 H 3.324 0.030 2 461 46 46 HIS HD2 H 7.121 0.030 1 462 46 46 HIS HE1 H 8.397 0.030 1 463 46 46 HIS C C 172.139 0.300 1 464 46 46 HIS CA C 54.398 0.300 1 465 46 46 HIS CB C 23.076 0.300 1 466 46 46 HIS CD2 C 117.442 0.300 1 467 46 46 HIS CE1 C 134.479 0.300 1 468 46 46 HIS N N 109.688 0.300 1 469 47 47 VAL H H 7.382 0.030 1 470 47 47 VAL HA H 3.488 0.030 1 471 47 47 VAL HB H 1.436 0.030 1 472 47 47 VAL HG1 H 0.699 0.030 1 473 47 47 VAL HG2 H 0.689 0.030 1 474 47 47 VAL C C 171.108 0.300 1 475 47 47 VAL CA C 61.500 0.300 1 476 47 47 VAL CB C 29.181 0.300 1 477 47 47 VAL CG1 C 20.296 0.300 2 478 47 47 VAL CG2 C 20.593 0.300 2 479 47 47 VAL N N 119.801 0.300 1 480 48 48 ARG H H 8.490 0.030 1 481 48 48 ARG HA H 4.579 0.030 1 482 48 48 ARG HB2 H 1.679 0.030 1 483 48 48 ARG HB3 H 1.679 0.030 1 484 48 48 ARG HD2 H 3.093 0.030 2 485 48 48 ARG HD3 H 3.026 0.030 2 486 48 48 ARG HG2 H 1.505 0.030 1 487 48 48 ARG HG3 H 1.505 0.030 1 488 48 48 ARG C C 173.704 0.300 1 489 48 48 ARG CA C 52.066 0.300 1 490 48 48 ARG CB C 30.886 0.300 1 491 48 48 ARG CD C 41.428 0.300 1 492 48 48 ARG CG C 24.991 0.300 1 493 48 48 ARG N N 125.086 0.300 1 494 49 49 ILE H H 8.240 0.030 1 495 49 49 ILE HA H 3.340 0.030 1 496 49 49 ILE HB H 1.625 0.030 1 497 49 49 ILE HD1 H 0.824 0.030 1 498 49 49 ILE HG12 H 1.545 0.030 2 499 49 49 ILE HG13 H 0.836 0.030 2 500 49 49 ILE HG2 H 0.794 0.030 1 501 49 49 ILE C C 175.434 0.300 1 502 49 49 ILE CA C 60.806 0.300 1 503 49 49 ILE CB C 34.827 0.300 1 504 49 49 ILE CD1 C 10.485 0.300 1 505 49 49 ILE CG1 C 26.418 0.300 1 506 49 49 ILE CG2 C 14.861 0.300 1 507 49 49 ILE N N 120.421 0.300 1 508 50 50 GLY H H 8.997 0.030 1 509 50 50 GLY HA2 H 4.335 0.030 2 510 50 50 GLY HA3 H 3.427 0.030 2 511 50 50 GLY C C 171.708 0.300 1 512 50 50 GLY CA C 42.244 0.300 1 513 50 50 GLY N N 116.124 0.300 1 514 51 51 ASP H H 7.814 0.030 1 515 51 51 ASP HA H 4.554 0.030 1 516 51 51 ASP HB2 H 2.650 0.030 2 517 51 51 ASP HB3 H 2.238 0.030 2 518 51 51 ASP C C 172.801 0.300 1 519 51 51 ASP CA C 53.656 0.300 1 520 51 51 ASP CB C 39.017 0.300 1 521 51 51 ASP N N 121.973 0.300 1 522 52 52 VAL H H 8.661 0.030 1 523 52 52 VAL HA H 4.437 0.030 1 524 52 52 VAL HB H 1.930 0.030 1 525 52 52 VAL HG1 H 0.936 0.030 1 526 52 52 VAL HG2 H 0.815 0.030 1 527 52 52 VAL C C 173.897 0.300 1 528 52 52 VAL CA C 58.960 0.300 1 529 52 52 VAL CB C 31.810 0.300 1 530 52 52 VAL CG1 C 19.538 0.300 2 531 52 52 VAL CG2 C 18.932 0.300 2 532 52 52 VAL N N 122.040 0.300 1 533 53 53 VAL H H 8.611 0.030 1 534 53 53 VAL HA H 3.905 0.030 1 535 53 53 VAL HB H 1.797 0.030 1 536 53 53 VAL HG1 H 0.640 0.030 1 537 53 53 VAL HG2 H 0.591 0.030 1 538 53 53 VAL C C 172.368 0.300 1 539 53 53 VAL CA C 60.425 0.300 1 540 53 53 VAL CB C 29.465 0.300 1 541 53 53 VAL CG1 C 19.827 0.300 2 542 53 53 VAL CG2 C 18.868 0.300 2 543 53 53 VAL N N 127.264 0.300 1 544 54 54 LEU H H 8.824 0.030 1 545 54 54 LEU HA H 4.400 0.030 1 546 54 54 LEU HB2 H 1.644 0.030 2 547 54 54 LEU HB3 H 1.323 0.030 2 548 54 54 LEU HD1 H 0.697 0.030 1 549 54 54 LEU HD2 H 0.741 0.030 1 550 54 54 LEU HG H 1.466 0.030 1 551 54 54 LEU C C 177.350 0.300 1 552 54 54 LEU CA C 53.214 0.300 1 553 54 54 LEU CB C 40.264 0.300 1 554 54 54 LEU CD1 C 19.684 0.300 2 555 54 54 LEU CD2 C 23.495 0.300 2 556 54 54 LEU CG C 24.236 0.300 1 557 54 54 LEU N N 125.778 0.300 1 558 55 55 SER H H 7.817 0.030 1 559 55 55 SER HA H 4.958 0.030 1 560 55 55 SER HB2 H 3.690 0.030 2 561 55 55 SER HB3 H 3.279 0.030 2 562 55 55 SER C C 169.543 0.300 1 563 55 55 SER CA C 55.425 0.300 1 564 55 55 SER CB C 63.100 0.300 1 565 55 55 SER N N 113.539 0.300 1 566 56 56 ILE H H 8.448 0.030 1 567 56 56 ILE HA H 4.304 0.030 1 568 56 56 ILE HB H 1.328 0.030 1 569 56 56 ILE HD1 H 0.749 0.030 1 570 56 56 ILE HG12 H 1.312 0.030 2 571 56 56 ILE HG13 H 0.631 0.030 2 572 56 56 ILE HG2 H 0.657 0.030 1 573 56 56 ILE C C 172.668 0.300 1 574 56 56 ILE CA C 58.534 0.300 1 575 56 56 ILE CB C 40.051 0.300 1 576 56 56 ILE CD1 C 11.695 0.300 1 577 56 56 ILE CG1 C 25.684 0.300 1 578 56 56 ILE CG2 C 15.656 0.300 1 579 56 56 ILE N N 118.855 0.300 1 580 57 57 ASP H H 9.520 0.030 1 581 57 57 ASP HA H 4.219 0.030 1 582 57 57 ASP HB2 H 3.016 0.030 2 583 57 57 ASP HB3 H 2.219 0.030 2 584 57 57 ASP C C 172.995 0.300 1 585 57 57 ASP CA C 52.990 0.300 1 586 57 57 ASP CB C 38.489 0.300 1 587 57 57 ASP N N 127.599 0.300 1 588 58 58 GLY H H 8.804 0.030 1 589 58 58 GLY HA2 H 4.011 0.030 2 590 58 58 GLY HA3 H 3.455 0.030 2 591 58 58 GLY C C 171.665 0.300 1 592 58 58 GLY CA C 42.784 0.300 1 593 58 58 GLY N N 102.473 0.300 1 594 59 59 ILE H H 7.854 0.030 1 595 59 59 ILE HA H 4.231 0.030 1 596 59 59 ILE HB H 1.928 0.030 1 597 59 59 ILE HD1 H 0.733 0.030 1 598 59 59 ILE HG12 H 1.291 0.030 1 599 59 59 ILE HG13 H 1.291 0.030 1 600 59 59 ILE HG2 H 0.876 0.030 1 601 59 59 ILE C C 173.178 0.300 1 602 59 59 ILE CA C 56.216 0.300 1 603 59 59 ILE CB C 35.818 0.300 1 604 59 59 ILE CD1 C 8.991 0.300 1 605 59 59 ILE CG1 C 24.562 0.300 1 606 59 59 ILE CG2 C 14.929 0.300 1 607 59 59 ILE N N 121.907 0.300 1 608 60 60 SER H H 8.597 0.030 1 609 60 60 SER HA H 4.153 0.030 1 610 60 60 SER HB2 H 3.797 0.030 2 611 60 60 SER HB3 H 4.007 0.030 2 612 60 60 SER C C 173.103 0.300 1 613 60 60 SER CA C 56.935 0.300 1 614 60 60 SER CB C 61.107 0.300 1 615 60 60 SER N N 119.715 0.300 1 616 61 61 ALA H H 8.413 0.030 1 617 61 61 ALA HA H 4.573 0.030 1 618 61 61 ALA HB H 1.189 0.030 1 619 61 61 ALA C C 176.464 0.300 1 620 61 61 ALA CA C 49.603 0.300 1 621 61 61 ALA CB C 17.487 0.300 1 622 61 61 ALA N N 128.573 0.300 1 623 62 62 GLN H H 8.036 0.030 1 624 62 62 GLN HA H 4.082 0.030 1 625 62 62 GLN HB2 H 2.019 0.030 1 626 62 62 GLN HB3 H 2.019 0.030 1 627 62 62 GLN HE21 H 7.548 0.030 2 628 62 62 GLN HE22 H 6.828 0.030 2 629 62 62 GLN HG2 H 2.377 0.030 1 630 62 62 GLN HG3 H 2.377 0.030 1 631 62 62 GLN C C 174.127 0.300 1 632 62 62 GLN CA C 56.393 0.300 1 633 62 62 GLN CB C 26.174 0.300 1 634 62 62 GLN CG C 31.701 0.300 1 635 62 62 GLN N N 119.124 0.300 1 636 62 62 GLN NE2 N 112.083 0.300 1 637 63 63 GLY H H 8.365 0.030 1 638 63 63 GLY HA2 H 4.059 0.030 2 639 63 63 GLY HA3 H 3.804 0.030 2 640 63 63 GLY C C 171.788 0.300 1 641 63 63 GLY CA C 42.520 0.300 1 642 63 63 GLY N N 107.864 0.300 1 643 64 64 MET H H 7.357 0.030 1 644 64 64 MET HA H 4.616 0.030 1 645 64 64 MET HB2 H 2.162 0.030 2 646 64 64 MET HB3 H 2.014 0.030 2 647 64 64 MET HE H 1.923 0.030 1 648 64 64 MET HG2 H 2.619 0.030 2 649 64 64 MET HG3 H 2.540 0.030 2 650 64 64 MET C C 176.258 0.300 1 651 64 64 MET CA C 54.457 0.300 1 652 64 64 MET CB C 31.989 0.300 1 653 64 64 MET CE C 15.134 0.300 1 654 64 64 MET CG C 31.533 0.300 1 655 64 64 MET N N 118.871 0.300 1 656 65 65 THR H H 8.809 0.030 1 657 65 65 THR HA H 4.510 0.030 1 658 65 65 THR HB H 4.663 0.030 1 659 65 65 THR HG2 H 1.319 0.030 1 660 65 65 THR C C 172.162 0.300 1 661 65 65 THR CA C 59.252 0.300 1 662 65 65 THR CB C 68.682 0.300 1 663 65 65 THR CG2 C 20.216 0.300 1 664 65 65 THR N N 113.754 0.300 1 665 66 66 HIS H H 10.239 0.030 1 666 66 66 HIS HA H 4.055 0.030 1 667 66 66 HIS HB2 H 3.463 0.030 2 668 66 66 HIS HB3 H 3.801 0.030 2 669 66 66 HIS HD2 H 6.945 0.030 1 670 66 66 HIS HE1 H 7.896 0.030 1 671 66 66 HIS C C 175.125 0.300 1 672 66 66 HIS CA C 59.502 0.300 1 673 66 66 HIS CB C 27.108 0.300 1 674 66 66 HIS CD2 C 119.893 0.300 1 675 66 66 HIS CE1 C 134.922 0.300 1 676 66 66 HIS N N 122.402 0.300 1 677 67 67 LEU H H 8.875 0.030 1 678 67 67 LEU HA H 4.022 0.030 1 679 67 67 LEU HB2 H 1.604 0.030 1 680 67 67 LEU HB3 H 1.604 0.030 1 681 67 67 LEU HD1 H 0.872 0.030 1 682 67 67 LEU HD2 H 0.919 0.030 1 683 67 67 LEU HG H 1.522 0.030 1 684 67 67 LEU C C 176.505 0.300 1 685 67 67 LEU CA C 55.366 0.300 1 686 67 67 LEU CB C 39.947 0.300 1 687 67 67 LEU CD1 C 22.878 0.300 2 688 67 67 LEU CD2 C 21.476 0.300 2 689 67 67 LEU CG C 24.553 0.300 1 690 67 67 LEU N N 118.104 0.300 1 691 68 68 GLU H H 7.734 0.030 1 692 68 68 GLU HA H 3.890 0.030 1 693 68 68 GLU HB2 H 2.248 0.030 2 694 68 68 GLU HB3 H 1.864 0.030 2 695 68 68 GLU HG2 H 2.314 0.030 2 696 68 68 GLU HG3 H 2.256 0.030 2 697 68 68 GLU C C 177.710 0.300 1 698 68 68 GLU CA C 57.156 0.300 1 699 68 68 GLU CB C 27.510 0.300 1 700 68 68 GLU CG C 34.971 0.300 1 701 68 68 GLU N N 118.349 0.300 1 702 69 69 ALA H H 8.084 0.030 1 703 69 69 ALA HA H 4.045 0.030 1 704 69 69 ALA HB H 1.267 0.030 1 705 69 69 ALA C C 176.979 0.300 1 706 69 69 ALA CA C 53.180 0.300 1 707 69 69 ALA CB C 16.951 0.300 1 708 69 69 ALA N N 121.857 0.300 1 709 70 70 GLN H H 8.175 0.030 1 710 70 70 GLN HA H 3.851 0.030 1 711 70 70 GLN HB2 H 2.099 0.030 2 712 70 70 GLN HB3 H 2.001 0.030 2 713 70 70 GLN HE21 H 7.158 0.030 2 714 70 70 GLN HE22 H 6.860 0.030 2 715 70 70 GLN HG2 H 2.317 0.030 2 716 70 70 GLN HG3 H 2.131 0.030 2 717 70 70 GLN C C 177.432 0.300 1 718 70 70 GLN CA C 56.700 0.300 1 719 70 70 GLN CB C 26.511 0.300 1 720 70 70 GLN CG C 31.501 0.300 1 721 70 70 GLN N N 116.077 0.300 1 722 70 70 GLN NE2 N 111.054 0.300 1 723 71 71 ASN H H 8.831 0.030 1 724 71 71 ASN HA H 4.454 0.030 1 725 71 71 ASN HB2 H 2.894 0.030 2 726 71 71 ASN HB3 H 2.690 0.030 2 727 71 71 ASN HD21 H 7.572 0.030 2 728 71 71 ASN HD22 H 6.714 0.030 2 729 71 71 ASN C C 176.005 0.300 1 730 71 71 ASN CA C 53.053 0.300 1 731 71 71 ASN CB C 34.941 0.300 1 732 71 71 ASN N N 118.438 0.300 1 733 71 71 ASN ND2 N 110.217 0.300 1 734 72 72 LYS H H 8.085 0.030 1 735 72 72 LYS HA H 4.137 0.030 1 736 72 72 LYS HB2 H 1.932 0.030 1 737 72 72 LYS HB3 H 1.932 0.030 1 738 72 72 LYS HD2 H 1.723 0.030 2 739 72 72 LYS HD3 H 1.617 0.030 2 740 72 72 LYS HE2 H 2.875 0.030 1 741 72 72 LYS HE3 H 2.875 0.030 1 742 72 72 LYS HG2 H 1.417 0.030 2 743 72 72 LYS HG3 H 1.295 0.030 2 744 72 72 LYS C C 176.690 0.300 1 745 72 72 LYS CA C 55.820 0.300 1 746 72 72 LYS CB C 28.907 0.300 1 747 72 72 LYS CD C 25.835 0.300 1 748 72 72 LYS CE C 39.866 0.300 1 749 72 72 LYS CG C 22.249 0.300 1 750 72 72 LYS N N 122.614 0.300 1 751 73 73 ILE H H 7.914 0.030 1 752 73 73 ILE HA H 3.579 0.030 1 753 73 73 ILE HB H 1.899 0.030 1 754 73 73 ILE HD1 H 0.814 0.030 1 755 73 73 ILE HG12 H 1.806 0.030 2 756 73 73 ILE HG13 H 0.984 0.030 2 757 73 73 ILE HG2 H 0.905 0.030 1 758 73 73 ILE C C 177.010 0.300 1 759 73 73 ILE CA C 63.373 0.300 1 760 73 73 ILE CB C 35.919 0.300 1 761 73 73 ILE CD1 C 11.926 0.300 1 762 73 73 ILE CG1 C 27.927 0.300 1 763 73 73 ILE CG2 C 15.426 0.300 1 764 73 73 ILE N N 118.725 0.300 1 765 74 74 LYS H H 8.170 0.030 1 766 74 74 LYS HA H 4.130 0.030 1 767 74 74 LYS HB2 H 1.924 0.030 1 768 74 74 LYS HB3 H 1.924 0.030 1 769 74 74 LYS HD2 H 1.678 0.030 1 770 74 74 LYS HD3 H 1.678 0.030 1 771 74 74 LYS HE2 H 2.935 0.030 1 772 74 74 LYS HE3 H 2.935 0.030 1 773 74 74 LYS HG2 H 1.587 0.030 2 774 74 74 LYS HG3 H 1.498 0.030 2 775 74 74 LYS C C 174.651 0.300 1 776 74 74 LYS CA C 56.730 0.300 1 777 74 74 LYS CB C 30.521 0.300 1 778 74 74 LYS CD C 27.221 0.300 1 779 74 74 LYS CE C 39.869 0.300 1 780 74 74 LYS CG C 23.146 0.300 1 781 74 74 LYS N N 119.512 0.300 1 782 75 75 ALA H H 7.354 0.030 1 783 75 75 ALA HA H 4.286 0.030 1 784 75 75 ALA HB H 1.521 0.030 1 785 75 75 ALA C C 175.517 0.300 1 786 75 75 ALA CA C 50.219 0.300 1 787 75 75 ALA CB C 16.862 0.300 1 788 75 75 ALA N N 118.156 0.300 1 789 76 76 CYS H H 7.473 0.030 1 790 76 76 CYS HA H 4.458 0.030 1 791 76 76 CYS HB2 H 3.119 0.030 1 792 76 76 CYS HB3 H 3.119 0.030 1 793 76 76 CYS C C 172.993 0.300 1 794 76 76 CYS CA C 58.549 0.300 1 795 76 76 CYS CB C 24.927 0.300 1 796 76 76 CYS N N 119.330 0.300 1 797 77 77 THR H H 8.673 0.030 1 798 77 77 THR HA H 4.549 0.030 1 799 77 77 THR HB H 4.304 0.030 1 800 77 77 THR HG2 H 1.228 0.030 1 801 77 77 THR C C 173.231 0.300 1 802 77 77 THR CA C 59.516 0.300 1 803 77 77 THR CB C 67.361 0.300 1 804 77 77 THR CG2 C 19.457 0.300 1 805 77 77 THR N N 116.568 0.300 1 806 78 78 GLY H H 8.478 0.030 1 807 78 78 GLY HA2 H 4.144 0.030 2 808 78 78 GLY HA3 H 3.906 0.030 2 809 78 78 GLY C C 172.170 0.300 1 810 78 78 GLY CA C 43.883 0.300 1 811 78 78 GLY N N 111.133 0.300 1 812 79 79 SER H H 8.030 0.030 1 813 79 79 SER HA H 4.997 0.030 1 814 79 79 SER HB2 H 3.787 0.030 2 815 79 79 SER HB3 H 3.614 0.030 2 816 79 79 SER C C 169.775 0.300 1 817 79 79 SER CA C 55.541 0.300 1 818 79 79 SER CB C 62.403 0.300 1 819 79 79 SER N N 116.885 0.300 1 820 80 80 LEU H H 8.259 0.030 1 821 80 80 LEU HA H 4.351 0.030 1 822 80 80 LEU HB2 H 0.434 0.030 2 823 80 80 LEU HB3 H -0.124 0.030 2 824 80 80 LEU HD1 H 0.582 0.030 1 825 80 80 LEU HD2 H 0.147 0.030 1 826 80 80 LEU HG H 0.877 0.030 1 827 80 80 LEU C C 171.542 0.300 1 828 80 80 LEU CA C 51.952 0.300 1 829 80 80 LEU CB C 39.803 0.300 1 830 80 80 LEU CD1 C 21.880 0.300 2 831 80 80 LEU CD2 C 23.398 0.300 2 832 80 80 LEU CG C 25.200 0.300 1 833 80 80 LEU N N 124.608 0.300 1 834 81 81 ASN H H 8.558 0.030 1 835 81 81 ASN HA H 5.594 0.030 1 836 81 81 ASN HB2 H 2.612 0.030 2 837 81 81 ASN HB3 H 2.576 0.030 2 838 81 81 ASN HD21 H 7.490 0.030 2 839 81 81 ASN HD22 H 6.744 0.030 2 840 81 81 ASN C C 172.375 0.300 1 841 81 81 ASN CA C 49.353 0.300 1 842 81 81 ASN CB C 38.142 0.300 1 843 81 81 ASN N N 126.619 0.300 1 844 81 81 ASN ND2 N 114.166 0.300 1 845 82 82 MET H H 8.565 0.030 1 846 82 82 MET HA H 5.092 0.030 1 847 82 82 MET HB2 H 1.899 0.030 2 848 82 82 MET HB3 H 1.615 0.030 2 849 82 82 MET HE H 1.159 0.030 1 850 82 82 MET HG2 H 2.331 0.030 2 851 82 82 MET HG3 H 2.054 0.030 2 852 82 82 MET C C 172.921 0.300 1 853 82 82 MET CA C 52.595 0.300 1 854 82 82 MET CB C 36.452 0.300 1 855 82 82 MET CE C 13.355 0.300 1 856 82 82 MET CG C 29.945 0.300 1 857 82 82 MET N N 119.722 0.300 1 858 83 83 THR H H 7.692 0.030 1 859 83 83 THR HA H 4.965 0.030 1 860 83 83 THR HB H 4.019 0.030 1 861 83 83 THR HG2 H 1.039 0.030 1 862 83 83 THR C C 171.139 0.300 1 863 83 83 THR CA C 58.945 0.300 1 864 83 83 THR CB C 67.786 0.300 1 865 83 83 THR CG2 C 19.873 0.300 1 866 83 83 THR N N 113.577 0.300 1 867 84 84 LEU H H 8.751 0.030 1 868 84 84 LEU HA H 5.538 0.030 1 869 84 84 LEU HB2 H 1.512 0.030 2 870 84 84 LEU HB3 H 1.220 0.030 2 871 84 84 LEU HD1 H 0.767 0.030 1 872 84 84 LEU HD2 H 0.690 0.030 1 873 84 84 LEU HG H 1.403 0.030 1 874 84 84 LEU C C 173.525 0.300 1 875 84 84 LEU CA C 50.966 0.300 1 876 84 84 LEU CB C 43.591 0.300 1 877 84 84 LEU CD1 C 24.713 0.300 2 878 84 84 LEU CD2 C 23.097 0.300 2 879 84 84 LEU CG C 25.169 0.300 1 880 84 84 LEU N N 124.257 0.300 1 881 85 85 GLN H H 9.398 0.030 1 882 85 85 GLN HA H 4.624 0.030 1 883 85 85 GLN HB2 H 1.916 0.030 2 884 85 85 GLN HB3 H 1.865 0.030 2 885 85 85 GLN HE21 H 7.409 0.030 2 886 85 85 GLN HE22 H 6.696 0.030 2 887 85 85 GLN HG2 H 2.202 0.030 2 888 85 85 GLN HG3 H 2.149 0.030 2 889 85 85 GLN C C 172.275 0.300 1 890 85 85 GLN CA C 52.158 0.300 1 891 85 85 GLN CB C 29.657 0.300 1 892 85 85 GLN CG C 31.789 0.300 1 893 85 85 GLN N N 122.320 0.300 1 894 85 85 GLN NE2 N 110.762 0.300 1 895 86 86 ARG H H 8.545 0.030 1 896 86 86 ARG HA H 4.473 0.030 1 897 86 86 ARG HB2 H 1.789 0.030 2 898 86 86 ARG HB3 H 1.662 0.030 2 899 86 86 ARG HD2 H 3.077 0.030 1 900 86 86 ARG HD3 H 3.077 0.030 1 901 86 86 ARG HE H 8.041 0.030 1 902 86 86 ARG HG2 H 1.594 0.030 1 903 86 86 ARG HG3 H 1.594 0.030 1 904 86 86 ARG C C 174.084 0.300 1 905 86 86 ARG CA C 52.975 0.300 1 906 86 86 ARG CB C 29.215 0.300 1 907 86 86 ARG CD C 41.081 0.300 1 908 86 86 ARG CG C 24.292 0.300 1 909 86 86 ARG N N 126.469 0.300 1 910 86 86 ARG NE N 84.846 0.300 1 911 87 87 ALA H H 8.691 0.030 1 912 87 87 ALA HA H 4.219 0.030 1 913 87 87 ALA HB H 1.334 0.030 1 914 87 87 ALA C C 175.836 0.300 1 915 87 87 ALA CA C 50.571 0.300 1 916 87 87 ALA CB C 16.767 0.300 1 917 87 87 ALA N N 126.889 0.300 1 918 88 88 SER H H 8.313 0.030 1 919 88 88 SER HA H 4.317 0.030 1 920 88 88 SER HB2 H 3.812 0.030 2 921 88 88 SER HB3 H 3.771 0.030 2 922 88 88 SER C C 172.111 0.300 1 923 88 88 SER CA C 55.997 0.300 1 924 88 88 SER CB C 61.504 0.300 1 925 88 88 SER N N 114.827 0.300 1 926 89 89 ALA H H 8.225 0.030 1 927 89 89 ALA HA H 4.256 0.030 1 928 89 89 ALA HB H 1.333 0.030 1 929 89 89 ALA C C 175.075 0.300 1 930 89 89 ALA CA C 50.282 0.300 1 931 89 89 ALA CB C 16.874 0.300 1 932 89 89 ALA N N 125.830 0.300 1 933 90 90 ALA H H 8.084 0.030 1 934 90 90 ALA HA H 4.202 0.030 1 935 90 90 ALA HB H 1.315 0.030 1 936 90 90 ALA C C 175.200 0.300 1 937 90 90 ALA CA C 50.070 0.300 1 938 90 90 ALA CB C 16.735 0.300 1 939 90 90 ALA N N 122.764 0.300 1 940 91 91 ALA H H 8.109 0.030 1 941 91 91 ALA HA H 4.216 0.030 1 942 91 91 ALA HB H 1.316 0.030 1 943 91 91 ALA C C 175.362 0.300 1 944 91 91 ALA CA C 50.091 0.300 1 945 91 91 ALA CB C 16.925 0.300 1 946 91 91 ALA N N 123.072 0.300 1 947 92 92 LYS H H 8.185 0.030 1 948 92 92 LYS HA H 4.273 0.030 1 949 92 92 LYS HB2 H 1.787 0.030 2 950 92 92 LYS HB3 H 1.698 0.030 2 951 92 92 LYS HD2 H 2.051 0.030 2 952 92 92 LYS HD3 H 1.945 0.030 2 953 92 92 LYS HE2 H 2.949 0.030 1 954 92 92 LYS HE3 H 2.949 0.030 1 955 92 92 LYS HG2 H 1.368 0.030 1 956 92 92 LYS HG3 H 1.368 0.030 1 957 92 92 LYS C C 174.137 0.300 1 958 92 92 LYS CA C 53.809 0.300 1 959 92 92 LYS CB C 30.803 0.300 1 960 92 92 LYS CD C 26.929 0.300 1 961 92 92 LYS CE C 39.951 0.300 1 962 92 92 LYS CG C 22.385 0.300 1 963 92 92 LYS N N 120.302 0.300 1 964 93 93 SER H H 8.227 0.030 1 965 93 93 SER HA H 4.398 0.030 1 966 93 93 SER HB2 H 3.769 0.030 1 967 93 93 SER HB3 H 3.769 0.030 1 968 93 93 SER C C 171.697 0.300 1 969 93 93 SER CA C 55.762 0.300 1 970 93 93 SER CB C 61.563 0.300 1 971 93 93 SER N N 116.896 0.300 1 972 94 94 GLU H H 8.283 0.030 1 973 94 94 GLU HA H 4.564 0.030 1 974 94 94 GLU HB2 H 1.978 0.030 2 975 94 94 GLU HB3 H 1.817 0.030 2 976 94 94 GLU HG2 H 2.232 0.030 1 977 94 94 GLU HG3 H 2.232 0.030 1 978 94 94 GLU C C 172.147 0.300 1 979 94 94 GLU CA C 52.045 0.300 1 980 94 94 GLU CB C 27.512 0.300 1 981 94 94 GLU CG C 33.561 0.300 1 982 94 94 GLU N N 123.645 0.300 1 983 95 95 PRO HA H 4.395 0.030 1 984 95 95 PRO HB2 H 2.219 0.030 2 985 95 95 PRO HB3 H 1.838 0.030 2 986 95 95 PRO HD2 H 3.740 0.030 2 987 95 95 PRO HD3 H 3.637 0.030 2 988 95 95 PRO HG2 H 1.970 0.030 2 989 95 95 PRO HG3 H 1.934 0.030 2 990 95 95 PRO C C 174.566 0.300 1 991 95 95 PRO CA C 60.787 0.300 1 992 95 95 PRO CB C 29.733 0.300 1 993 95 95 PRO CD C 48.283 0.300 1 994 95 95 PRO CG C 25.103 0.300 1 995 96 96 VAL H H 8.207 0.030 1 996 96 96 VAL HA H 4.060 0.030 1 997 96 96 VAL HB H 2.012 0.030 1 998 96 96 VAL HG1 H 0.903 0.030 1 999 96 96 VAL HG2 H 0.894 0.030 1 1000 96 96 VAL C C 174.054 0.300 1 1001 96 96 VAL CA C 59.971 0.300 1 1002 96 96 VAL CB C 30.575 0.300 1 1003 96 96 VAL CG1 C 18.230 0.300 2 1004 96 96 VAL CG2 C 18.846 0.300 2 1005 96 96 VAL N N 120.074 0.300 1 1006 97 97 SER H H 8.361 0.030 1 1007 97 97 SER HA H 4.464 0.030 1 1008 97 97 SER HB2 H 3.800 0.030 1 1009 97 97 SER HB3 H 3.800 0.030 1 1010 97 97 SER C C 172.190 0.300 1 1011 97 97 SER CA C 55.718 0.300 1 1012 97 97 SER CB C 61.746 0.300 1 1013 97 97 SER N N 119.213 0.300 1 1014 98 98 SER H H 8.331 0.030 1 1015 98 98 SER HA H 4.460 0.030 1 1016 98 98 SER HB2 H 3.806 0.030 1 1017 98 98 SER HB3 H 3.806 0.030 1 1018 98 98 SER C C 172.168 0.300 1 1019 98 98 SER CA C 55.792 0.300 1 1020 98 98 SER CB C 61.764 0.300 1 1021 98 98 SER N N 117.777 0.300 1 1022 99 99 GLY H H 8.179 0.030 1 1023 99 99 GLY HA2 H 4.096 0.030 2 1024 99 99 GLY HA3 H 4.054 0.030 2 1025 99 99 GLY CA C 42.277 0.300 1 1026 99 99 GLY N N 110.254 0.300 1 1027 100 100 PRO HA H 4.419 0.030 1 1028 100 100 PRO HB2 H 2.218 0.030 2 1029 100 100 PRO HB3 H 1.839 0.030 2 1030 100 100 PRO HD2 H 3.568 0.030 1 1031 100 100 PRO HD3 H 3.568 0.030 1 1032 100 100 PRO HG2 H 1.949 0.030 1 1033 100 100 PRO HG3 H 1.949 0.030 1 1034 100 100 PRO C C 175.114 0.300 1 1035 100 100 PRO CA C 60.965 0.300 1 1036 100 100 PRO CB C 29.733 0.300 1 1037 100 100 PRO CD C 47.550 0.300 1 1038 100 100 PRO CG C 24.839 0.300 1 1039 101 101 SER H H 8.448 0.030 1 1040 101 101 SER HA H 4.412 0.030 1 1041 101 101 SER HB2 H 3.842 0.030 1 1042 101 101 SER HB3 H 3.842 0.030 1 1043 101 101 SER C C 172.376 0.300 1 1044 101 101 SER CA C 55.997 0.300 1 1045 101 101 SER CB C 61.538 0.300 1 1046 101 101 SER N N 116.094 0.300 1 1047 102 102 SER H H 8.253 0.030 1 1048 102 102 SER HA H 4.412 0.030 1 1049 102 102 SER HB2 H 3.800 0.030 1 1050 102 102 SER HB3 H 3.800 0.030 1 1051 102 102 SER C C 171.613 0.300 1 1052 102 102 SER CA C 56.070 0.300 1 1053 102 102 SER CB C 61.781 0.300 1 1054 102 102 SER N N 117.493 0.300 1 1055 103 103 GLY H H 7.965 0.030 1 1056 103 103 GLY HA2 H 3.744 0.030 2 1057 103 103 GLY HA3 H 3.703 0.030 2 1058 103 103 GLY C C 176.705 0.300 1 1059 103 103 GLY CA C 43.904 0.300 1 1060 103 103 GLY N N 116.505 0.300 1 stop_ save_