data_11216 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the third PDZ domain of PDZ domain containing protein 1 ; _BMRB_accession_number 11216 _BMRB_flat_file_name bmr11216.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 Nagashima T. . . 3 Hayashi F. . . 4 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" 410 "15N chemical shifts" 99 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 third PDZ domain of PDZ domain containing protein 1' _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 Nagashima T. . . 3 Hayashi F. . . 4 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 'PDZ domain containing protein 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ domain containing protein 1' $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 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSSGSSGRVVVIKKGSNGYG FYLRAGPEQKGQIIKDIEPG SPAEAAGLKNNDLVVAVNGK SVEALDHDGVVEMIRKGGDQ TTLLVLDKEAESIYSLSGPS SG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ARG 9 VAL 10 VAL 11 VAL 12 ILE 13 LYS 14 LYS 15 GLY 16 SER 17 ASN 18 GLY 19 TYR 20 GLY 21 PHE 22 TYR 23 LEU 24 ARG 25 ALA 26 GLY 27 PRO 28 GLU 29 GLN 30 LYS 31 GLY 32 GLN 33 ILE 34 ILE 35 LYS 36 ASP 37 ILE 38 GLU 39 PRO 40 GLY 41 SER 42 PRO 43 ALA 44 GLU 45 ALA 46 ALA 47 GLY 48 LEU 49 LYS 50 ASN 51 ASN 52 ASP 53 LEU 54 VAL 55 VAL 56 ALA 57 VAL 58 ASN 59 GLY 60 LYS 61 SER 62 VAL 63 GLU 64 ALA 65 LEU 66 ASP 67 HIS 68 ASP 69 GLY 70 VAL 71 VAL 72 GLU 73 MET 74 ILE 75 ARG 76 LYS 77 GLY 78 GLY 79 ASP 80 GLN 81 THR 82 THR 83 LEU 84 LEU 85 VAL 86 LEU 87 ASP 88 LYS 89 GLU 90 ALA 91 GLU 92 SER 93 ILE 94 TYR 95 SER 96 LEU 97 SER 98 GLY 99 PRO 100 SER 101 SER 102 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-06 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 2D90 "Solution Structure Of The Third Pdz Domain Of Pdz Domain Containing Protein 1" 100.00 102 100.00 100.00 6.53e-64 PDB 3R69 "Molecular Analysis Of The Interaction Of The Hdl-Receptor Sr-Bi With The Pdz3 Domain Of Its Adaptor Protein Pdzk1" 82.35 89 97.62 98.81 6.41e-50 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 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 P050425-05 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.14mM 13C,15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} {90%H2O;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.14 mM '[U-13C; U-15N]' d-Tris-HCl 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 20031121 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 0.9296 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-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 7.0 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 15N-separated NOESY' '3D 13C-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 'PDZ domain containing protein 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 6 SER H H 8.372 0.030 1 2 6 6 SER HA H 4.538 0.030 1 3 6 6 SER HB2 H 3.895 0.030 1 4 6 6 SER HB3 H 3.895 0.030 1 5 6 6 SER C C 174.024 0.300 1 6 6 6 SER CA C 58.345 0.300 1 7 6 6 SER CB C 63.914 0.300 1 8 7 7 GLY H H 8.128 0.030 1 9 7 7 GLY HA2 H 4.178 0.030 2 10 7 7 GLY HA3 H 3.857 0.030 2 11 7 7 GLY C C 172.524 0.300 1 12 7 7 GLY CA C 44.915 0.300 1 13 7 7 GLY N N 109.185 0.300 1 14 8 8 ARG H H 8.985 0.030 1 15 8 8 ARG HA H 4.672 0.030 1 16 8 8 ARG HB2 H 1.673 0.030 1 17 8 8 ARG HB3 H 1.673 0.030 1 18 8 8 ARG HD2 H 3.134 0.030 1 19 8 8 ARG HD3 H 3.134 0.030 1 20 8 8 ARG HE H 7.498 0.030 1 21 8 8 ARG HG2 H 1.524 0.030 2 22 8 8 ARG HG3 H 1.413 0.030 2 23 8 8 ARG C C 174.062 0.300 1 24 8 8 ARG CA C 54.386 0.300 1 25 8 8 ARG CB C 32.747 0.300 1 26 8 8 ARG CD C 43.378 0.300 1 27 8 8 ARG CG C 27.299 0.300 1 28 8 8 ARG N N 121.514 0.300 1 29 8 8 ARG NE N 84.876 0.300 1 30 9 9 VAL H H 8.469 0.030 1 31 9 9 VAL HA H 4.607 0.030 1 32 9 9 VAL HB H 1.875 0.030 1 33 9 9 VAL HG1 H 0.748 0.030 1 34 9 9 VAL HG2 H 0.879 0.030 1 35 9 9 VAL C C 176.488 0.300 1 36 9 9 VAL CA C 62.148 0.300 1 37 9 9 VAL CB C 32.179 0.300 1 38 9 9 VAL CG1 C 21.686 0.300 2 39 9 9 VAL CG2 C 21.965 0.300 2 40 9 9 VAL N N 124.733 0.300 1 41 10 10 VAL H H 9.325 0.030 1 42 10 10 VAL HA H 4.324 0.030 1 43 10 10 VAL HB H 1.817 0.030 1 44 10 10 VAL HG1 H 0.769 0.030 1 45 10 10 VAL HG2 H 0.766 0.030 1 46 10 10 VAL C C 173.746 0.300 1 47 10 10 VAL CA C 61.357 0.300 1 48 10 10 VAL CB C 34.537 0.300 1 49 10 10 VAL CG1 C 21.737 0.300 2 50 10 10 VAL CG2 C 20.813 0.300 2 51 10 10 VAL N N 129.804 0.300 1 52 11 11 VAL H H 8.542 0.030 1 53 11 11 VAL HA H 4.755 0.030 1 54 11 11 VAL HB H 1.920 0.030 1 55 11 11 VAL HG1 H 0.790 0.030 1 56 11 11 VAL HG2 H 0.944 0.030 1 57 11 11 VAL C C 175.793 0.300 1 58 11 11 VAL CA C 61.638 0.300 1 59 11 11 VAL CB C 32.725 0.300 1 60 11 11 VAL CG1 C 20.659 0.300 2 61 11 11 VAL CG2 C 20.968 0.300 2 62 11 11 VAL N N 128.408 0.300 1 63 12 12 ILE H H 9.055 0.030 1 64 12 12 ILE HA H 4.483 0.030 1 65 12 12 ILE HB H 1.697 0.030 1 66 12 12 ILE HD1 H 0.612 0.030 1 67 12 12 ILE HG12 H 1.436 0.030 2 68 12 12 ILE HG13 H 0.772 0.030 2 69 12 12 ILE HG2 H 1.064 0.030 1 70 12 12 ILE C C 174.514 0.300 1 71 12 12 ILE CA C 60.215 0.300 1 72 12 12 ILE CB C 40.857 0.300 1 73 12 12 ILE CD1 C 15.614 0.300 1 74 12 12 ILE CG1 C 27.806 0.300 1 75 12 12 ILE CG2 C 20.837 0.300 1 76 12 12 ILE N N 125.632 0.300 1 77 13 13 LYS H H 8.680 0.030 1 78 13 13 LYS HA H 4.848 0.030 1 79 13 13 LYS HB2 H 1.903 0.030 2 80 13 13 LYS HB3 H 1.761 0.030 2 81 13 13 LYS HD2 H 1.712 0.030 1 82 13 13 LYS HD3 H 1.712 0.030 1 83 13 13 LYS HE2 H 2.994 0.030 1 84 13 13 LYS HE3 H 2.994 0.030 1 85 13 13 LYS HG2 H 1.524 0.030 2 86 13 13 LYS HG3 H 1.462 0.030 2 87 13 13 LYS C C 175.839 0.300 1 88 13 13 LYS CA C 55.265 0.300 1 89 13 13 LYS CB C 33.371 0.300 1 90 13 13 LYS CD C 29.099 0.300 1 91 13 13 LYS CE C 42.095 0.300 1 92 13 13 LYS CG C 25.135 0.300 1 93 13 13 LYS N N 127.268 0.300 1 94 14 14 LYS H H 8.153 0.030 1 95 14 14 LYS HA H 3.034 0.030 1 96 14 14 LYS HB2 H 1.349 0.030 2 97 14 14 LYS HB3 H 1.194 0.030 2 98 14 14 LYS HD2 H 1.441 0.030 1 99 14 14 LYS HD3 H 1.441 0.030 1 100 14 14 LYS HE2 H 2.838 0.030 2 101 14 14 LYS HE3 H 2.810 0.030 2 102 14 14 LYS HG2 H 1.092 0.030 2 103 14 14 LYS HG3 H 0.290 0.030 2 104 14 14 LYS C C 176.990 0.300 1 105 14 14 LYS CA C 58.510 0.300 1 106 14 14 LYS CB C 32.977 0.300 1 107 14 14 LYS CD C 29.461 0.300 1 108 14 14 LYS CE C 41.658 0.300 1 109 14 14 LYS CG C 24.492 0.300 1 110 14 14 LYS N N 124.333 0.300 1 111 15 15 GLY H H 7.122 0.030 1 112 15 15 GLY HA2 H 4.542 0.030 2 113 15 15 GLY HA3 H 3.852 0.030 2 114 15 15 GLY C C 175.495 0.300 1 115 15 15 GLY CA C 44.000 0.300 1 116 15 15 GLY N N 111.663 0.300 1 117 16 16 SER HA H 4.137 0.030 1 118 16 16 SER HB2 H 3.873 0.030 1 119 16 16 SER HB3 H 3.873 0.030 1 120 16 16 SER C C 175.140 0.300 1 121 16 16 SER CA C 61.100 0.300 1 122 16 16 SER CB C 62.867 0.300 1 123 17 17 ASN H H 8.607 0.030 1 124 17 17 ASN HA H 5.049 0.030 1 125 17 17 ASN HB2 H 2.951 0.030 2 126 17 17 ASN HB3 H 2.577 0.030 2 127 17 17 ASN HD21 H 7.676 0.030 2 128 17 17 ASN HD22 H 6.864 0.030 2 129 17 17 ASN C C 175.147 0.300 1 130 17 17 ASN CA C 51.950 0.300 1 131 17 17 ASN CB C 39.189 0.300 1 132 17 17 ASN N N 118.600 0.300 1 133 17 17 ASN ND2 N 113.647 0.300 1 134 18 18 GLY H H 7.508 0.030 1 135 18 18 GLY HA2 H 4.392 0.030 2 136 18 18 GLY HA3 H 3.276 0.030 2 137 18 18 GLY C C 174.851 0.300 1 138 18 18 GLY CA C 44.724 0.300 1 139 18 18 GLY N N 106.757 0.300 1 140 19 19 TYR H H 8.816 0.030 1 141 19 19 TYR HA H 4.270 0.030 1 142 19 19 TYR HB2 H 2.965 0.030 2 143 19 19 TYR HB3 H 2.423 0.030 2 144 19 19 TYR HD1 H 6.879 0.030 1 145 19 19 TYR HD2 H 6.879 0.030 1 146 19 19 TYR HE1 H 6.710 0.030 1 147 19 19 TYR HE2 H 6.710 0.030 1 148 19 19 TYR C C 176.838 0.300 1 149 19 19 TYR CA C 61.443 0.300 1 150 19 19 TYR CB C 41.283 0.300 1 151 19 19 TYR CD1 C 131.897 0.300 1 152 19 19 TYR CD2 C 131.897 0.300 1 153 19 19 TYR CE1 C 118.458 0.300 1 154 19 19 TYR CE2 C 118.458 0.300 1 155 19 19 TYR N N 119.971 0.300 1 156 20 20 GLY H H 8.240 0.030 1 157 20 20 GLY HA2 H 3.806 0.030 2 158 20 20 GLY HA3 H 4.534 0.030 2 159 20 20 GLY C C 172.599 0.300 1 160 20 20 GLY CA C 45.562 0.300 1 161 20 20 GLY N N 103.574 0.300 1 162 21 21 PHE H H 6.522 0.030 1 163 21 21 PHE HA H 5.148 0.030 1 164 21 21 PHE HB2 H 3.015 0.030 2 165 21 21 PHE HB3 H 2.603 0.030 2 166 21 21 PHE HD1 H 6.796 0.030 1 167 21 21 PHE HD2 H 6.796 0.030 1 168 21 21 PHE HE1 H 6.718 0.030 1 169 21 21 PHE HE2 H 6.718 0.030 1 170 21 21 PHE HZ H 6.716 0.030 1 171 21 21 PHE C C 171.872 0.300 1 172 21 21 PHE CA C 54.689 0.300 1 173 21 21 PHE CB C 42.464 0.300 1 174 21 21 PHE CD1 C 131.933 0.300 1 175 21 21 PHE CD2 C 131.933 0.300 1 176 21 21 PHE CE1 C 130.058 0.300 1 177 21 21 PHE CE2 C 130.058 0.300 1 178 21 21 PHE CZ C 128.683 0.300 1 179 21 21 PHE N N 109.748 0.300 1 180 22 22 TYR H H 8.187 0.030 1 181 22 22 TYR HA H 4.718 0.030 1 182 22 22 TYR HB2 H 3.157 0.030 2 183 22 22 TYR HB3 H 2.743 0.030 2 184 22 22 TYR HD1 H 7.203 0.030 1 185 22 22 TYR HD2 H 7.203 0.030 1 186 22 22 TYR HE1 H 6.814 0.030 1 187 22 22 TYR HE2 H 6.814 0.030 1 188 22 22 TYR C C 174.124 0.300 1 189 22 22 TYR CA C 56.775 0.300 1 190 22 22 TYR CB C 41.145 0.300 1 191 22 22 TYR CD1 C 133.645 0.300 1 192 22 22 TYR CD2 C 133.645 0.300 1 193 22 22 TYR CE1 C 117.805 0.300 1 194 22 22 TYR CE2 C 117.805 0.300 1 195 22 22 TYR N N 119.579 0.300 1 196 23 23 LEU H H 8.833 0.030 1 197 23 23 LEU HA H 5.552 0.030 1 198 23 23 LEU HB2 H 1.740 0.030 1 199 23 23 LEU HB3 H 1.740 0.030 1 200 23 23 LEU HD1 H 0.733 0.030 1 201 23 23 LEU HD2 H 0.782 0.030 1 202 23 23 LEU HG H 1.626 0.030 1 203 23 23 LEU C C 176.362 0.300 1 204 23 23 LEU CA C 53.700 0.300 1 205 23 23 LEU CB C 45.487 0.300 1 206 23 23 LEU CD1 C 25.987 0.300 2 207 23 23 LEU CD2 C 24.505 0.300 2 208 23 23 LEU CG C 26.829 0.300 1 209 23 23 LEU N N 121.892 0.300 1 210 24 24 ARG H H 9.098 0.030 1 211 24 24 ARG HA H 4.672 0.030 1 212 24 24 ARG HB2 H 1.765 0.030 1 213 24 24 ARG HB3 H 1.765 0.030 1 214 24 24 ARG HD2 H 3.169 0.030 1 215 24 24 ARG HD3 H 3.169 0.030 1 216 24 24 ARG HG2 H 1.558 0.030 1 217 24 24 ARG HG3 H 1.558 0.030 1 218 24 24 ARG C C 174.105 0.300 1 219 24 24 ARG CA C 54.390 0.300 1 220 24 24 ARG CB C 33.817 0.300 1 221 24 24 ARG CD C 43.576 0.300 1 222 24 24 ARG CG C 26.836 0.300 1 223 24 24 ARG N N 119.546 0.300 1 224 25 25 ALA H H 8.506 0.030 1 225 25 25 ALA HA H 4.444 0.030 1 226 25 25 ALA HB H 1.481 0.030 1 227 25 25 ALA C C 178.531 0.300 1 228 25 25 ALA CA C 53.063 0.300 1 229 25 25 ALA CB C 19.650 0.300 1 230 25 25 ALA N N 124.754 0.300 1 231 26 26 GLY H H 8.262 0.030 1 232 26 26 GLY HA2 H 4.333 0.030 2 233 26 26 GLY HA3 H 3.746 0.030 2 234 26 26 GLY C C 172.175 0.300 1 235 26 26 GLY CA C 44.706 0.300 1 236 26 26 GLY N N 108.943 0.300 1 237 27 27 PRO HA H 4.418 0.030 1 238 27 27 PRO HB2 H 2.332 0.030 2 239 27 27 PRO HB3 H 1.980 0.030 2 240 27 27 PRO HD2 H 3.667 0.030 2 241 27 27 PRO HD3 H 3.616 0.030 2 242 27 27 PRO HG2 H 2.067 0.030 1 243 27 27 PRO HG3 H 2.067 0.030 1 244 27 27 PRO C C 177.836 0.300 1 245 27 27 PRO CA C 63.982 0.300 1 246 27 27 PRO CB C 31.818 0.300 1 247 27 27 PRO CD C 49.960 0.300 1 248 27 27 PRO CG C 27.388 0.300 1 249 28 28 GLU H H 8.867 0.030 1 250 28 28 GLU HA H 4.124 0.030 1 251 28 28 GLU HB2 H 2.175 0.030 2 252 28 28 GLU HB3 H 2.018 0.030 2 253 28 28 GLU HG2 H 2.234 0.030 1 254 28 28 GLU HG3 H 2.234 0.030 1 255 28 28 GLU C C 175.668 0.300 1 256 28 28 GLU CA C 57.110 0.300 1 257 28 28 GLU CB C 28.577 0.300 1 258 28 28 GLU CG C 36.691 0.300 1 259 28 28 GLU N N 118.196 0.300 1 260 29 29 GLN H H 8.109 0.030 1 261 29 29 GLN HA H 4.076 0.030 1 262 29 29 GLN HB2 H 2.257 0.030 2 263 29 29 GLN HB3 H 2.172 0.030 2 264 29 29 GLN HE21 H 6.795 0.030 2 265 29 29 GLN HE22 H 7.532 0.030 2 266 29 29 GLN HG2 H 2.309 0.030 1 267 29 29 GLN HG3 H 2.309 0.030 1 268 29 29 GLN C C 175.511 0.300 1 269 29 29 GLN CA C 56.806 0.300 1 270 29 29 GLN CB C 27.840 0.300 1 271 29 29 GLN CG C 34.515 0.300 1 272 29 29 GLN N N 114.076 0.300 1 273 29 29 GLN NE2 N 111.960 0.300 1 274 30 30 LYS H H 7.876 0.030 1 275 30 30 LYS HA H 4.408 0.030 1 276 30 30 LYS HB2 H 1.831 0.030 2 277 30 30 LYS HB3 H 1.777 0.030 2 278 30 30 LYS HD2 H 1.653 0.030 2 279 30 30 LYS HD3 H 1.616 0.030 2 280 30 30 LYS HE2 H 2.955 0.030 1 281 30 30 LYS HE3 H 2.955 0.030 1 282 30 30 LYS HG2 H 1.434 0.030 2 283 30 30 LYS HG3 H 1.352 0.030 2 284 30 30 LYS C C 175.905 0.300 1 285 30 30 LYS CA C 56.293 0.300 1 286 30 30 LYS CB C 32.727 0.300 1 287 30 30 LYS CD C 28.999 0.300 1 288 30 30 LYS CE C 42.187 0.300 1 289 30 30 LYS CG C 24.878 0.300 1 290 30 30 LYS N N 118.451 0.300 1 291 31 31 GLY H H 7.868 0.030 1 292 31 31 GLY HA2 H 4.139 0.030 2 293 31 31 GLY HA3 H 3.909 0.030 2 294 31 31 GLY C C 172.613 0.300 1 295 31 31 GLY CA C 44.646 0.300 1 296 31 31 GLY N N 106.072 0.300 1 297 32 32 GLN H H 8.565 0.030 1 298 32 32 GLN HA H 4.773 0.030 1 299 32 32 GLN HB2 H 2.224 0.030 2 300 32 32 GLN HB3 H 1.655 0.030 2 301 32 32 GLN HE21 H 7.437 0.030 2 302 32 32 GLN HE22 H 6.202 0.030 2 303 32 32 GLN HG2 H 2.329 0.030 2 304 32 32 GLN HG3 H 1.962 0.030 2 305 32 32 GLN C C 174.001 0.300 1 306 32 32 GLN CA C 53.565 0.300 1 307 32 32 GLN CB C 31.557 0.300 1 308 32 32 GLN CG C 33.186 0.300 1 309 32 32 GLN N N 118.091 0.300 1 310 32 32 GLN NE2 N 110.183 0.300 1 311 33 33 ILE H H 9.274 0.030 1 312 33 33 ILE HA H 4.965 0.030 1 313 33 33 ILE HB H 1.613 0.030 1 314 33 33 ILE HD1 H 0.830 0.030 1 315 33 33 ILE HG12 H 1.410 0.030 2 316 33 33 ILE HG13 H 1.013 0.030 2 317 33 33 ILE HG2 H 0.862 0.030 1 318 33 33 ILE C C 175.912 0.300 1 319 33 33 ILE CA C 59.085 0.300 1 320 33 33 ILE CB C 40.676 0.300 1 321 33 33 ILE CD1 C 13.685 0.300 1 322 33 33 ILE CG1 C 27.530 0.300 1 323 33 33 ILE CG2 C 18.156 0.300 1 324 33 33 ILE N N 121.511 0.300 1 325 34 34 ILE H H 8.713 0.030 1 326 34 34 ILE HA H 4.402 0.030 1 327 34 34 ILE HB H 2.156 0.030 1 328 34 34 ILE HD1 H 0.403 0.030 1 329 34 34 ILE HG12 H 1.355 0.030 2 330 34 34 ILE HG13 H 1.204 0.030 2 331 34 34 ILE HG2 H 0.823 0.030 1 332 34 34 ILE C C 175.968 0.300 1 333 34 34 ILE CA C 60.647 0.300 1 334 34 34 ILE CB C 36.170 0.300 1 335 34 34 ILE CD1 C 12.451 0.300 1 336 34 34 ILE CG1 C 27.538 0.300 1 337 34 34 ILE CG2 C 18.929 0.300 1 338 34 34 ILE N N 124.313 0.300 1 339 35 35 LYS H H 9.070 0.030 1 340 35 35 LYS HA H 4.661 0.030 1 341 35 35 LYS HB2 H 1.609 0.030 1 342 35 35 LYS HB3 H 1.609 0.030 1 343 35 35 LYS HD2 H 1.614 0.030 1 344 35 35 LYS HD3 H 1.614 0.030 1 345 35 35 LYS HE2 H 2.891 0.030 1 346 35 35 LYS HE3 H 2.891 0.030 1 347 35 35 LYS HG2 H 1.288 0.030 2 348 35 35 LYS HG3 H 1.235 0.030 2 349 35 35 LYS C C 174.277 0.300 1 350 35 35 LYS CA C 54.527 0.300 1 351 35 35 LYS CB C 36.349 0.300 1 352 35 35 LYS CD C 29.408 0.300 1 353 35 35 LYS CE C 42.063 0.300 1 354 35 35 LYS CG C 24.120 0.300 1 355 35 35 LYS N N 128.755 0.300 1 356 36 36 ASP H H 8.013 0.030 1 357 36 36 ASP HA H 4.463 0.030 1 358 36 36 ASP HB2 H 2.738 0.030 2 359 36 36 ASP HB3 H 2.645 0.030 2 360 36 36 ASP C C 174.648 0.300 1 361 36 36 ASP CA C 54.726 0.300 1 362 36 36 ASP CB C 41.600 0.300 1 363 36 36 ASP N N 115.899 0.300 1 364 37 37 ILE H H 8.501 0.030 1 365 37 37 ILE HA H 4.591 0.030 1 366 37 37 ILE HB H 1.688 0.030 1 367 37 37 ILE HD1 H 0.526 0.030 1 368 37 37 ILE HG12 H 1.496 0.030 2 369 37 37 ILE HG13 H 0.935 0.030 2 370 37 37 ILE HG2 H 0.731 0.030 1 371 37 37 ILE C C 177.851 0.300 1 372 37 37 ILE CA C 60.867 0.300 1 373 37 37 ILE CB C 38.459 0.300 1 374 37 37 ILE CD1 C 13.540 0.300 1 375 37 37 ILE CG1 C 28.232 0.300 1 376 37 37 ILE CG2 C 17.460 0.300 1 377 37 37 ILE N N 119.414 0.300 1 378 38 38 GLU H H 8.944 0.030 1 379 38 38 GLU HA H 4.672 0.030 1 380 38 38 GLU HB2 H 2.043 0.030 1 381 38 38 GLU HB3 H 2.043 0.030 1 382 38 38 GLU HG2 H 2.497 0.030 2 383 38 38 GLU HG3 H 2.432 0.030 2 384 38 38 GLU C C 175.006 0.300 1 385 38 38 GLU CA C 53.693 0.300 1 386 38 38 GLU CB C 30.237 0.300 1 387 38 38 GLU CG C 36.110 0.300 1 388 38 38 GLU N N 129.923 0.300 1 389 39 39 PRO HA H 4.545 0.030 1 390 39 39 PRO HB2 H 2.402 0.030 2 391 39 39 PRO HB3 H 1.952 0.030 2 392 39 39 PRO HD2 H 3.769 0.030 2 393 39 39 PRO HD3 H 4.151 0.030 2 394 39 39 PRO HG2 H 2.191 0.030 2 395 39 39 PRO HG3 H 2.069 0.030 2 396 39 39 PRO C C 178.423 0.300 1 397 39 39 PRO CA C 63.556 0.300 1 398 39 39 PRO CB C 31.775 0.300 1 399 39 39 PRO CD C 51.363 0.300 1 400 39 39 PRO CG C 27.793 0.300 1 401 40 40 GLY H H 9.503 0.030 1 402 40 40 GLY HA2 H 4.124 0.030 2 403 40 40 GLY HA3 H 3.790 0.030 2 404 40 40 GLY C C 174.120 0.300 1 405 40 40 GLY CA C 45.737 0.300 1 406 40 40 GLY N N 113.513 0.300 1 407 41 41 SER H H 7.632 0.030 1 408 41 41 SER HA H 4.768 0.030 1 409 41 41 SER HB2 H 4.453 0.030 2 410 41 41 SER HB3 H 4.007 0.030 2 411 41 41 SER C C 174.149 0.300 1 412 41 41 SER CA C 57.380 0.300 1 413 41 41 SER CB C 64.666 0.300 1 414 41 41 SER N N 114.312 0.300 1 415 42 42 PRO HA H 4.466 0.030 1 416 42 42 PRO HB2 H 2.755 0.030 2 417 42 42 PRO HB3 H 2.183 0.030 2 418 42 42 PRO HD2 H 3.726 0.030 2 419 42 42 PRO HD3 H 4.000 0.030 2 420 42 42 PRO HG2 H 2.131 0.030 2 421 42 42 PRO HG3 H 2.334 0.030 2 422 42 42 PRO C C 179.752 0.300 1 423 42 42 PRO CA C 65.321 0.300 1 424 42 42 PRO CB C 32.848 0.300 1 425 42 42 PRO CD C 50.968 0.300 1 426 42 42 PRO CG C 28.518 0.300 1 427 43 43 ALA H H 7.987 0.030 1 428 43 43 ALA HA H 3.953 0.030 1 429 43 43 ALA HB H 1.524 0.030 1 430 43 43 ALA C C 177.697 0.300 1 431 43 43 ALA CA C 55.531 0.300 1 432 43 43 ALA CB C 19.810 0.300 1 433 43 43 ALA N N 117.806 0.300 1 434 44 44 GLU H H 7.583 0.030 1 435 44 44 GLU HA H 3.987 0.030 1 436 44 44 GLU HB2 H 2.325 0.030 2 437 44 44 GLU HB3 H 2.019 0.030 2 438 44 44 GLU HG2 H 2.257 0.030 2 439 44 44 GLU HG3 H 2.170 0.030 2 440 44 44 GLU C C 180.819 0.300 1 441 44 44 GLU CA C 59.237 0.300 1 442 44 44 GLU CB C 30.179 0.300 1 443 44 44 GLU CG C 37.263 0.300 1 444 44 44 GLU N N 118.634 0.300 1 445 45 45 ALA H H 8.214 0.030 1 446 45 45 ALA HA H 4.170 0.030 1 447 45 45 ALA HB H 1.554 0.030 1 448 45 45 ALA C C 178.776 0.300 1 449 45 45 ALA CA C 54.701 0.300 1 450 45 45 ALA CB C 17.962 0.300 1 451 45 45 ALA N N 123.204 0.300 1 452 46 46 ALA H H 7.750 0.030 1 453 46 46 ALA HA H 4.409 0.030 1 454 46 46 ALA HB H 1.487 0.030 1 455 46 46 ALA C C 177.558 0.300 1 456 46 46 ALA CA C 52.294 0.300 1 457 46 46 ALA CB C 19.804 0.300 1 458 46 46 ALA N N 117.719 0.300 1 459 47 47 GLY H H 7.736 0.030 1 460 47 47 GLY HA2 H 4.211 0.030 2 461 47 47 GLY HA3 H 3.788 0.030 2 462 47 47 GLY C C 175.309 0.300 1 463 47 47 GLY CA C 45.316 0.300 1 464 47 47 GLY N N 104.071 0.300 1 465 48 48 LEU H H 7.376 0.030 1 466 48 48 LEU HA H 4.137 0.030 1 467 48 48 LEU HB2 H 1.319 0.030 2 468 48 48 LEU HB3 H 1.220 0.030 2 469 48 48 LEU HD1 H 0.513 0.030 1 470 48 48 LEU HD2 H 0.453 0.030 1 471 48 48 LEU HG H 1.498 0.030 1 472 48 48 LEU C C 174.512 0.300 1 473 48 48 LEU CA C 54.970 0.300 1 474 48 48 LEU CB C 43.180 0.300 1 475 48 48 LEU CD1 C 24.965 0.300 2 476 48 48 LEU CD2 C 24.322 0.300 2 477 48 48 LEU CG C 26.688 0.300 1 478 48 48 LEU N N 120.634 0.300 1 479 49 49 LYS H H 8.479 0.030 1 480 49 49 LYS HA H 4.546 0.030 1 481 49 49 LYS HB2 H 1.745 0.030 2 482 49 49 LYS HB3 H 1.638 0.030 2 483 49 49 LYS HD2 H 1.636 0.030 1 484 49 49 LYS HD3 H 1.636 0.030 1 485 49 49 LYS HE2 H 3.009 0.030 1 486 49 49 LYS HE3 H 3.009 0.030 1 487 49 49 LYS HG2 H 1.363 0.030 2 488 49 49 LYS HG3 H 1.332 0.030 2 489 49 49 LYS C C 175.543 0.300 1 490 49 49 LYS CA C 54.097 0.300 1 491 49 49 LYS CB C 35.469 0.300 1 492 49 49 LYS CD C 28.944 0.300 1 493 49 49 LYS CE C 42.041 0.300 1 494 49 49 LYS CG C 23.996 0.300 1 495 49 49 LYS N N 121.091 0.300 1 496 50 50 ASN H H 8.414 0.030 1 497 50 50 ASN HA H 4.188 0.030 1 498 50 50 ASN HB2 H 2.596 0.030 1 499 50 50 ASN HB3 H 2.596 0.030 1 500 50 50 ASN HD21 H 7.060 0.030 2 501 50 50 ASN HD22 H 7.194 0.030 2 502 50 50 ASN C C 177.382 0.300 1 503 50 50 ASN CA C 54.692 0.300 1 504 50 50 ASN CB C 37.875 0.300 1 505 50 50 ASN N N 119.212 0.300 1 506 50 50 ASN ND2 N 109.887 0.300 1 507 51 51 ASN H H 9.396 0.030 1 508 51 51 ASN HA H 4.230 0.030 1 509 51 51 ASN HB2 H 3.370 0.030 2 510 51 51 ASN HB3 H 2.978 0.030 2 511 51 51 ASN HD21 H 6.985 0.030 2 512 51 51 ASN HD22 H 7.559 0.030 2 513 51 51 ASN C C 174.375 0.300 1 514 51 51 ASN CA C 55.827 0.300 1 515 51 51 ASN CB C 37.065 0.300 1 516 51 51 ASN N N 115.106 0.300 1 517 51 51 ASN ND2 N 114.034 0.300 1 518 52 52 ASP H H 7.763 0.030 1 519 52 52 ASP HA H 4.594 0.030 1 520 52 52 ASP HB2 H 2.765 0.030 2 521 52 52 ASP HB3 H 2.267 0.030 2 522 52 52 ASP C C 174.572 0.300 1 523 52 52 ASP CA C 56.078 0.300 1 524 52 52 ASP CB C 41.599 0.300 1 525 52 52 ASP N N 121.692 0.300 1 526 53 53 LEU H H 8.504 0.030 1 527 53 53 LEU HA H 4.832 0.030 1 528 53 53 LEU HB2 H 1.863 0.030 2 529 53 53 LEU HB3 H 1.388 0.030 2 530 53 53 LEU HD1 H 0.794 0.030 1 531 53 53 LEU HD2 H 0.754 0.030 1 532 53 53 LEU HG H 1.336 0.030 1 533 53 53 LEU C C 175.647 0.300 1 534 53 53 LEU CA C 54.071 0.300 1 535 53 53 LEU CB C 44.443 0.300 1 536 53 53 LEU CD1 C 26.138 0.300 2 537 53 53 LEU CD2 C 23.898 0.300 2 538 53 53 LEU CG C 27.479 0.300 1 539 53 53 LEU N N 122.281 0.300 1 540 54 54 VAL H H 9.206 0.030 1 541 54 54 VAL HA H 4.278 0.030 1 542 54 54 VAL HB H 1.975 0.030 1 543 54 54 VAL HG1 H 0.745 0.030 1 544 54 54 VAL HG2 H 0.745 0.030 1 545 54 54 VAL C C 175.762 0.300 1 546 54 54 VAL CA C 62.450 0.300 1 547 54 54 VAL CB C 32.761 0.300 1 548 54 54 VAL CG1 C 22.435 0.300 2 549 54 54 VAL CG2 C 22.577 0.300 2 550 54 54 VAL N N 126.355 0.300 1 551 55 55 VAL H H 8.716 0.030 1 552 55 55 VAL HA H 4.546 0.030 1 553 55 55 VAL HB H 2.272 0.030 1 554 55 55 VAL HG1 H 0.901 0.030 1 555 55 55 VAL HG2 H 0.770 0.030 1 556 55 55 VAL C C 177.138 0.300 1 557 55 55 VAL CA C 61.612 0.300 1 558 55 55 VAL CB C 33.060 0.300 1 559 55 55 VAL CG1 C 21.963 0.300 2 560 55 55 VAL CG2 C 19.181 0.300 2 561 55 55 VAL N N 118.594 0.300 1 562 56 56 ALA H H 7.797 0.030 1 563 56 56 ALA HA H 5.020 0.030 1 564 56 56 ALA HB H 1.177 0.030 1 565 56 56 ALA C C 174.739 0.300 1 566 56 56 ALA CA C 52.600 0.300 1 567 56 56 ALA CB C 21.983 0.300 1 568 56 56 ALA N N 123.939 0.300 1 569 57 57 VAL H H 8.520 0.030 1 570 57 57 VAL HA H 4.484 0.030 1 571 57 57 VAL HB H 1.744 0.030 1 572 57 57 VAL HG1 H 0.675 0.030 1 573 57 57 VAL HG2 H 0.661 0.030 1 574 57 57 VAL C C 175.298 0.300 1 575 57 57 VAL CA C 60.758 0.300 1 576 57 57 VAL CB C 34.551 0.300 1 577 57 57 VAL CG1 C 21.049 0.300 2 578 57 57 VAL CG2 C 21.259 0.300 2 579 57 57 VAL N N 119.814 0.300 1 580 58 58 ASN H H 10.001 0.030 1 581 58 58 ASN HA H 4.389 0.030 1 582 58 58 ASN HB2 H 3.023 0.030 2 583 58 58 ASN HB3 H 2.930 0.030 2 584 58 58 ASN HD21 H 8.017 0.030 2 585 58 58 ASN HD22 H 7.577 0.030 2 586 58 58 ASN C C 175.582 0.300 1 587 58 58 ASN CA C 53.966 0.300 1 588 58 58 ASN CB C 36.801 0.300 1 589 58 58 ASN N N 126.214 0.300 1 590 58 58 ASN ND2 N 114.786 0.300 1 591 59 59 GLY H H 9.147 0.030 1 592 59 59 GLY HA2 H 4.116 0.030 2 593 59 59 GLY HA3 H 3.521 0.030 2 594 59 59 GLY C C 173.981 0.300 1 595 59 59 GLY CA C 45.047 0.300 1 596 59 59 GLY N N 103.484 0.300 1 597 60 60 LYS H H 7.927 0.030 1 598 60 60 LYS HA H 4.613 0.030 1 599 60 60 LYS HB2 H 1.849 0.030 1 600 60 60 LYS HB3 H 1.849 0.030 1 601 60 60 LYS HD2 H 1.704 0.030 1 602 60 60 LYS HD3 H 1.704 0.030 1 603 60 60 LYS HE2 H 3.040 0.030 1 604 60 60 LYS HE3 H 3.040 0.030 1 605 60 60 LYS HG2 H 1.452 0.030 2 606 60 60 LYS HG3 H 1.420 0.030 2 607 60 60 LYS C C 175.149 0.300 1 608 60 60 LYS CA C 54.185 0.300 1 609 60 60 LYS CB C 33.874 0.300 1 610 60 60 LYS CD C 28.790 0.300 1 611 60 60 LYS CE C 42.320 0.300 1 612 60 60 LYS CG C 24.543 0.300 1 613 60 60 LYS N N 121.880 0.300 1 614 61 61 SER H H 8.650 0.030 1 615 61 61 SER HA H 4.531 0.030 1 616 61 61 SER HB2 H 4.142 0.030 2 617 61 61 SER HB3 H 3.846 0.030 2 618 61 61 SER C C 176.780 0.300 1 619 61 61 SER CA C 58.806 0.300 1 620 61 61 SER CB C 63.509 0.300 1 621 61 61 SER N N 117.454 0.300 1 622 62 62 VAL H H 7.825 0.030 1 623 62 62 VAL HA H 4.614 0.030 1 624 62 62 VAL HB H 2.519 0.030 1 625 62 62 VAL HG1 H 0.893 0.030 1 626 62 62 VAL HG2 H 0.609 0.030 1 627 62 62 VAL C C 176.133 0.300 1 628 62 62 VAL CA C 60.051 0.300 1 629 62 62 VAL CB C 30.780 0.300 1 630 62 62 VAL CG1 C 22.310 0.300 2 631 62 62 VAL CG2 C 18.975 0.300 2 632 62 62 VAL N N 117.005 0.300 1 633 63 63 GLU H H 8.243 0.030 1 634 63 63 GLU HA H 3.921 0.030 1 635 63 63 GLU HB2 H 2.018 0.030 1 636 63 63 GLU HB3 H 2.018 0.030 1 637 63 63 GLU HG2 H 2.381 0.030 2 638 63 63 GLU HG3 H 2.232 0.030 2 639 63 63 GLU C C 176.276 0.300 1 640 63 63 GLU CA C 59.203 0.300 1 641 63 63 GLU CB C 29.788 0.300 1 642 63 63 GLU CG C 36.541 0.300 1 643 63 63 GLU N N 124.178 0.300 1 644 64 64 ALA H H 8.518 0.030 1 645 64 64 ALA HA H 4.371 0.030 1 646 64 64 ALA HB H 1.420 0.030 1 647 64 64 ALA C C 176.745 0.300 1 648 64 64 ALA CA C 52.286 0.300 1 649 64 64 ALA CB C 18.556 0.300 1 650 64 64 ALA N N 120.352 0.300 1 651 65 65 LEU H H 7.245 0.030 1 652 65 65 LEU HA H 4.547 0.030 1 653 65 65 LEU HB2 H 1.564 0.030 1 654 65 65 LEU HB3 H 1.564 0.030 1 655 65 65 LEU HD1 H 0.890 0.030 1 656 65 65 LEU HD2 H 0.827 0.030 1 657 65 65 LEU HG H 1.680 0.030 1 658 65 65 LEU C C 176.306 0.300 1 659 65 65 LEU CA C 54.104 0.300 1 660 65 65 LEU CB C 44.119 0.300 1 661 65 65 LEU CD1 C 25.770 0.300 2 662 65 65 LEU CD2 C 23.630 0.300 2 663 65 65 LEU CG C 27.044 0.300 1 664 65 65 LEU N N 119.646 0.300 1 665 66 66 ASP H H 8.067 0.030 1 666 66 66 ASP HA H 4.673 0.030 1 667 66 66 ASP HB2 H 3.085 0.030 2 668 66 66 ASP HB3 H 2.810 0.030 2 669 66 66 ASP C C 175.472 0.300 1 670 66 66 ASP CA C 52.212 0.300 1 671 66 66 ASP CB C 41.611 0.300 1 672 66 66 ASP N N 120.264 0.300 1 673 67 67 HIS H H 8.646 0.030 1 674 67 67 HIS HA H 3.902 0.030 1 675 67 67 HIS HB2 H 3.378 0.030 2 676 67 67 HIS HB3 H 3.170 0.030 2 677 67 67 HIS HD2 H 7.130 0.030 1 678 67 67 HIS HE1 H 8.140 0.030 1 679 67 67 HIS C C 176.638 0.300 1 680 67 67 HIS CA C 60.947 0.300 1 681 67 67 HIS CB C 29.461 0.300 1 682 67 67 HIS CD2 C 122.896 0.300 1 683 67 67 HIS CE1 C 137.884 0.300 1 684 67 67 HIS N N 119.129 0.300 1 685 68 68 ASP H H 8.481 0.030 1 686 68 68 ASP HA H 4.258 0.030 1 687 68 68 ASP HB2 H 2.679 0.030 1 688 68 68 ASP HB3 H 2.679 0.030 1 689 68 68 ASP C C 179.047 0.300 1 690 68 68 ASP CA C 57.350 0.300 1 691 68 68 ASP CB C 39.661 0.300 1 692 68 68 ASP N N 117.379 0.300 1 693 69 69 GLY H H 8.267 0.030 1 694 69 69 GLY HA2 H 3.926 0.030 2 695 69 69 GLY HA3 H 3.798 0.030 2 696 69 69 GLY C C 176.622 0.300 1 697 69 69 GLY CA C 46.962 0.300 1 698 69 69 GLY N N 109.838 0.300 1 699 70 70 VAL H H 8.133 0.030 1 700 70 70 VAL HA H 3.527 0.030 1 701 70 70 VAL HB H 2.025 0.030 1 702 70 70 VAL HG1 H 0.758 0.030 1 703 70 70 VAL HG2 H 0.948 0.030 1 704 70 70 VAL C C 177.532 0.300 1 705 70 70 VAL CA C 67.156 0.300 1 706 70 70 VAL CB C 31.080 0.300 1 707 70 70 VAL CG1 C 22.132 0.300 2 708 70 70 VAL CG2 C 23.771 0.300 2 709 70 70 VAL N N 124.257 0.300 1 710 71 71 VAL H H 8.111 0.030 1 711 71 71 VAL HA H 3.411 0.030 1 712 71 71 VAL HB H 2.045 0.030 1 713 71 71 VAL HG1 H 0.912 0.030 1 714 71 71 VAL HG2 H 0.758 0.030 1 715 71 71 VAL C C 178.910 0.300 1 716 71 71 VAL CA C 67.269 0.300 1 717 71 71 VAL CB C 31.466 0.300 1 718 71 71 VAL CG1 C 21.251 0.300 2 719 71 71 VAL CG2 C 22.129 0.300 2 720 71 71 VAL N N 119.695 0.300 1 721 72 72 GLU H H 8.014 0.030 1 722 72 72 GLU HA H 4.211 0.030 1 723 72 72 GLU HB2 H 2.153 0.030 2 724 72 72 GLU HB3 H 2.054 0.030 2 725 72 72 GLU HG2 H 2.347 0.030 2 726 72 72 GLU HG3 H 2.258 0.030 2 727 72 72 GLU C C 178.127 0.300 1 728 72 72 GLU CA C 59.003 0.300 1 729 72 72 GLU CB C 29.100 0.300 1 730 72 72 GLU CG C 35.621 0.300 1 731 72 72 GLU N N 120.335 0.300 1 732 73 73 MET H H 7.699 0.030 1 733 73 73 MET HA H 4.030 0.030 1 734 73 73 MET HB2 H 2.287 0.030 2 735 73 73 MET HB3 H 1.997 0.030 2 736 73 73 MET HE H 2.002 0.030 1 737 73 73 MET HG2 H 2.481 0.030 2 738 73 73 MET HG3 H 2.632 0.030 2 739 73 73 MET C C 179.551 0.300 1 740 73 73 MET CA C 59.082 0.300 1 741 73 73 MET CB C 32.801 0.300 1 742 73 73 MET CE C 17.401 0.300 1 743 73 73 MET CG C 31.944 0.300 1 744 73 73 MET N N 119.010 0.300 1 745 74 74 ILE H H 8.047 0.030 1 746 74 74 ILE HA H 3.504 0.030 1 747 74 74 ILE HB H 1.959 0.030 1 748 74 74 ILE HD1 H 0.748 0.030 1 749 74 74 ILE HG12 H 1.803 0.030 2 750 74 74 ILE HG13 H 0.928 0.030 2 751 74 74 ILE HG2 H 0.773 0.030 1 752 74 74 ILE C C 180.734 0.300 1 753 74 74 ILE CA C 64.957 0.300 1 754 74 74 ILE CB C 38.357 0.300 1 755 74 74 ILE CD1 C 13.750 0.300 1 756 74 74 ILE CG1 C 29.630 0.300 1 757 74 74 ILE CG2 C 17.069 0.300 1 758 74 74 ILE N N 119.209 0.300 1 759 75 75 ARG H H 8.697 0.030 1 760 75 75 ARG HA H 4.135 0.030 1 761 75 75 ARG HB2 H 2.018 0.030 1 762 75 75 ARG HB3 H 2.018 0.030 1 763 75 75 ARG HD2 H 3.283 0.030 2 764 75 75 ARG HD3 H 3.169 0.030 2 765 75 75 ARG HG2 H 1.813 0.030 2 766 75 75 ARG HG3 H 1.654 0.030 2 767 75 75 ARG C C 179.212 0.300 1 768 75 75 ARG CA C 59.979 0.300 1 769 75 75 ARG CB C 30.325 0.300 1 770 75 75 ARG CD C 43.237 0.300 1 771 75 75 ARG CG C 27.332 0.300 1 772 75 75 ARG N N 124.328 0.300 1 773 76 76 LYS H H 8.280 0.030 1 774 76 76 LYS HA H 4.133 0.030 1 775 76 76 LYS HB2 H 1.937 0.030 1 776 76 76 LYS HB3 H 1.937 0.030 1 777 76 76 LYS HD2 H 1.701 0.030 1 778 76 76 LYS HD3 H 1.701 0.030 1 779 76 76 LYS HE2 H 2.996 0.030 1 780 76 76 LYS HE3 H 2.996 0.030 1 781 76 76 LYS HG2 H 1.536 0.030 2 782 76 76 LYS HG3 H 1.669 0.030 2 783 76 76 LYS C C 177.683 0.300 1 784 76 76 LYS CA C 58.350 0.300 1 785 76 76 LYS CB C 32.571 0.300 1 786 76 76 LYS CD C 29.229 0.300 1 787 76 76 LYS CE C 42.093 0.300 1 788 76 76 LYS CG C 25.604 0.300 1 789 76 76 LYS N N 117.746 0.300 1 790 77 77 GLY H H 7.381 0.030 1 791 77 77 GLY HA2 H 4.223 0.030 1 792 77 77 GLY HA3 H 4.223 0.030 1 793 77 77 GLY C C 174.411 0.300 1 794 77 77 GLY CA C 45.667 0.300 1 795 77 77 GLY N N 104.665 0.300 1 796 78 78 GLY H H 7.742 0.030 1 797 78 78 GLY HA2 H 4.315 0.030 2 798 78 78 GLY HA3 H 3.767 0.030 2 799 78 78 GLY C C 174.621 0.300 1 800 78 78 GLY CA C 46.261 0.300 1 801 78 78 GLY N N 106.817 0.300 1 802 79 79 ASP H H 8.873 0.030 1 803 79 79 ASP HA H 4.559 0.030 1 804 79 79 ASP HB2 H 2.900 0.030 2 805 79 79 ASP HB3 H 2.697 0.030 2 806 79 79 ASP C C 174.313 0.300 1 807 79 79 ASP CA C 55.026 0.300 1 808 79 79 ASP CB C 40.891 0.300 1 809 79 79 ASP N N 126.142 0.300 1 810 80 80 GLN H H 7.593 0.030 1 811 80 80 GLN HA H 5.447 0.030 1 812 80 80 GLN HB2 H 2.133 0.030 2 813 80 80 GLN HB3 H 1.929 0.030 2 814 80 80 GLN HE21 H 6.734 0.030 2 815 80 80 GLN HE22 H 7.247 0.030 2 816 80 80 GLN HG2 H 2.242 0.030 2 817 80 80 GLN HG3 H 2.092 0.030 2 818 80 80 GLN C C 174.380 0.300 1 819 80 80 GLN CA C 54.721 0.300 1 820 80 80 GLN CB C 32.563 0.300 1 821 80 80 GLN CG C 33.177 0.300 1 822 80 80 GLN N N 116.442 0.300 1 823 80 80 GLN NE2 N 111.459 0.300 1 824 81 81 THR H H 8.930 0.030 1 825 81 81 THR HA H 4.801 0.030 1 826 81 81 THR HB H 3.754 0.030 1 827 81 81 THR HG2 H 0.620 0.030 1 828 81 81 THR C C 171.156 0.300 1 829 81 81 THR CA C 61.814 0.300 1 830 81 81 THR CB C 71.086 0.300 1 831 81 81 THR CG2 C 18.786 0.300 1 832 81 81 THR N N 117.306 0.300 1 833 82 82 THR H H 8.113 0.030 1 834 82 82 THR HA H 5.091 0.030 1 835 82 82 THR HB H 4.014 0.030 1 836 82 82 THR HG2 H 1.025 0.030 1 837 82 82 THR C C 173.739 0.300 1 838 82 82 THR CA C 61.261 0.300 1 839 82 82 THR CB C 70.143 0.300 1 840 82 82 THR CG2 C 21.699 0.300 1 841 82 82 THR N N 122.356 0.300 1 842 83 83 LEU H H 9.496 0.030 1 843 83 83 LEU HA H 5.066 0.030 1 844 83 83 LEU HB2 H 1.623 0.030 2 845 83 83 LEU HB3 H 1.153 0.030 2 846 83 83 LEU HD1 H 0.280 0.030 1 847 83 83 LEU HD2 H 0.682 0.030 1 848 83 83 LEU HG H 1.468 0.030 1 849 83 83 LEU C C 174.684 0.300 1 850 83 83 LEU CA C 52.624 0.300 1 851 83 83 LEU CB C 44.724 0.300 1 852 83 83 LEU CD1 C 26.273 0.300 2 853 83 83 LEU CD2 C 23.738 0.300 2 854 83 83 LEU CG C 26.617 0.300 1 855 83 83 LEU N N 127.413 0.300 1 856 84 84 LEU H H 8.135 0.030 1 857 84 84 LEU HA H 5.075 0.030 1 858 84 84 LEU HB2 H 1.815 0.030 2 859 84 84 LEU HB3 H 1.236 0.030 2 860 84 84 LEU HD1 H 0.730 0.030 1 861 84 84 LEU HD2 H 0.686 0.030 1 862 84 84 LEU HG H 1.190 0.030 1 863 84 84 LEU C C 175.692 0.300 1 864 84 84 LEU CA C 54.216 0.300 1 865 84 84 LEU CB C 43.987 0.300 1 866 84 84 LEU CD1 C 25.310 0.300 2 867 84 84 LEU CD2 C 23.256 0.300 2 868 84 84 LEU CG C 27.867 0.300 1 869 84 84 LEU N N 124.814 0.300 1 870 85 85 VAL H H 9.040 0.030 1 871 85 85 VAL HA H 5.295 0.030 1 872 85 85 VAL HB H 1.822 0.030 1 873 85 85 VAL HG1 H 0.739 0.030 1 874 85 85 VAL HG2 H 0.712 0.030 1 875 85 85 VAL C C 175.380 0.300 1 876 85 85 VAL CA C 59.298 0.300 1 877 85 85 VAL CB C 35.069 0.300 1 878 85 85 VAL CG1 C 21.732 0.300 2 879 85 85 VAL CG2 C 20.492 0.300 2 880 85 85 VAL N N 124.093 0.300 1 881 86 86 LEU H H 8.984 0.030 1 882 86 86 LEU HA H 4.659 0.030 1 883 86 86 LEU HB2 H 1.637 0.030 2 884 86 86 LEU HB3 H 1.534 0.030 2 885 86 86 LEU HD1 H 0.842 0.030 1 886 86 86 LEU HD2 H 0.782 0.030 1 887 86 86 LEU HG H 1.560 0.030 1 888 86 86 LEU C C 176.132 0.300 1 889 86 86 LEU CA C 53.780 0.300 1 890 86 86 LEU CB C 44.151 0.300 1 891 86 86 LEU CD1 C 25.261 0.300 2 892 86 86 LEU CD2 C 23.950 0.300 2 893 86 86 LEU CG C 27.088 0.300 1 894 86 86 LEU N N 125.059 0.300 1 895 87 87 ASP H H 8.369 0.030 1 896 87 87 ASP HA H 4.713 0.030 1 897 87 87 ASP HB2 H 2.716 0.030 2 898 87 87 ASP HB3 H 2.629 0.030 2 899 87 87 ASP C C 176.312 0.300 1 900 87 87 ASP CA C 53.688 0.300 1 901 87 87 ASP CB C 41.797 0.300 1 902 87 87 ASP N N 123.375 0.300 1 903 88 88 LYS H H 8.445 0.030 1 904 88 88 LYS HA H 4.248 0.030 1 905 88 88 LYS HB2 H 1.832 0.030 1 906 88 88 LYS HB3 H 1.832 0.030 1 907 88 88 LYS HD2 H 1.692 0.030 1 908 88 88 LYS HD3 H 1.692 0.030 1 909 88 88 LYS HE2 H 2.995 0.030 1 910 88 88 LYS HE3 H 2.995 0.030 1 911 88 88 LYS HG2 H 1.447 0.030 1 912 88 88 LYS HG3 H 1.447 0.030 1 913 88 88 LYS C C 177.082 0.300 1 914 88 88 LYS CA C 56.942 0.300 1 915 88 88 LYS CB C 32.785 0.300 1 916 88 88 LYS CD C 29.030 0.300 1 917 88 88 LYS CE C 42.087 0.300 1 918 88 88 LYS CG C 24.374 0.300 1 919 88 88 LYS N N 122.157 0.300 1 920 89 89 GLU H H 8.491 0.030 1 921 89 89 GLU HA H 4.215 0.030 1 922 89 89 GLU HB2 H 2.077 0.030 2 923 89 89 GLU HB3 H 1.968 0.030 2 924 89 89 GLU HG2 H 2.289 0.030 2 925 89 89 GLU HG3 H 2.272 0.030 2 926 89 89 GLU C C 176.854 0.300 1 927 89 89 GLU CA C 57.086 0.300 1 928 89 89 GLU CB C 29.832 0.300 1 929 89 89 GLU CG C 36.444 0.300 1 930 89 89 GLU N N 121.492 0.300 1 931 90 90 ALA H H 8.181 0.030 1 932 90 90 ALA HA H 4.254 0.030 1 933 90 90 ALA HB H 1.435 0.030 1 934 90 90 ALA C C 178.111 0.300 1 935 90 90 ALA CA C 52.931 0.300 1 936 90 90 ALA CB C 19.297 0.300 1 937 90 90 ALA N N 124.177 0.300 1 938 91 91 GLU H H 8.297 0.030 1 939 91 91 GLU HA H 4.215 0.030 1 940 91 91 GLU HB2 H 2.073 0.030 2 941 91 91 GLU HB3 H 1.972 0.030 2 942 91 91 GLU HG2 H 2.297 0.030 2 943 91 91 GLU HG3 H 2.258 0.030 2 944 91 91 GLU C C 176.863 0.300 1 945 91 91 GLU CA C 57.086 0.300 1 946 91 91 GLU CB C 30.273 0.300 1 947 91 91 GLU CG C 36.408 0.300 1 948 91 91 GLU N N 119.418 0.300 1 949 92 92 SER H H 8.213 0.030 1 950 92 92 SER HA H 4.417 0.030 1 951 92 92 SER HB2 H 3.882 0.030 2 952 92 92 SER HB3 H 3.835 0.030 2 953 92 92 SER C C 174.898 0.300 1 954 92 92 SER CA C 58.648 0.300 1 955 92 92 SER CB C 63.809 0.300 1 956 92 92 SER N N 116.180 0.300 1 957 93 93 ILE H H 7.933 0.030 1 958 93 93 ILE HA H 4.101 0.030 1 959 93 93 ILE HB H 1.787 0.030 1 960 93 93 ILE HD1 H 0.781 0.030 1 961 93 93 ILE HG12 H 1.195 0.030 2 962 93 93 ILE HG13 H 1.060 0.030 2 963 93 93 ILE HG2 H 0.731 0.030 1 964 93 93 ILE C C 176.282 0.300 1 965 93 93 ILE CA C 61.814 0.300 1 966 93 93 ILE CB C 38.486 0.300 1 967 93 93 ILE CD1 C 13.195 0.300 1 968 93 93 ILE CG1 C 27.056 0.300 1 969 93 93 ILE CG2 C 17.416 0.300 1 970 93 93 ILE N N 121.260 0.300 1 971 94 94 TYR H H 8.067 0.030 1 972 94 94 TYR HA H 4.594 0.030 1 973 94 94 TYR HB2 H 3.103 0.030 2 974 94 94 TYR HB3 H 2.898 0.030 2 975 94 94 TYR HD1 H 7.115 0.030 1 976 94 94 TYR HD2 H 7.115 0.030 1 977 94 94 TYR HE1 H 6.810 0.030 1 978 94 94 TYR HE2 H 6.810 0.030 1 979 94 94 TYR C C 176.006 0.300 1 980 94 94 TYR CA C 58.040 0.300 1 981 94 94 TYR CB C 38.745 0.300 1 982 94 94 TYR CD1 C 132.993 0.300 1 983 94 94 TYR CD2 C 132.993 0.300 1 984 94 94 TYR CE1 C 118.198 0.300 1 985 94 94 TYR CE2 C 118.198 0.300 1 986 94 94 TYR N N 122.803 0.300 1 987 95 95 SER H H 8.056 0.030 1 988 95 95 SER HA H 4.406 0.030 1 989 95 95 SER HB2 H 3.838 0.030 2 990 95 95 SER HB3 H 3.855 0.030 2 991 95 95 SER C C 174.456 0.300 1 992 95 95 SER CA C 58.356 0.300 1 993 95 95 SER CB C 63.779 0.300 1 994 95 95 SER N N 116.851 0.300 1 995 96 96 LEU H H 8.154 0.030 1 996 96 96 LEU HA H 4.384 0.030 1 997 96 96 LEU HB2 H 1.645 0.030 2 998 96 96 LEU HB3 H 1.669 0.030 2 999 96 96 LEU HD1 H 0.933 0.030 1 1000 96 96 LEU HD2 H 0.882 0.030 1 1001 96 96 LEU HG H 1.656 0.030 1 1002 96 96 LEU C C 177.477 0.300 1 1003 96 96 LEU CA C 55.403 0.300 1 1004 96 96 LEU CB C 42.261 0.300 1 1005 96 96 LEU CD1 C 25.027 0.300 2 1006 96 96 LEU CD2 C 23.428 0.300 2 1007 96 96 LEU CG C 26.966 0.300 1 1008 96 96 LEU N N 123.980 0.300 1 1009 97 97 SER H H 8.189 0.030 1 1010 97 97 SER HA H 4.493 0.030 1 1011 97 97 SER HB2 H 3.877 0.030 1 1012 97 97 SER HB3 H 3.877 0.030 1 1013 97 97 SER C C 174.513 0.300 1 1014 97 97 SER CA C 58.280 0.300 1 1015 97 97 SER CB C 63.993 0.300 1 1016 97 97 SER N N 115.803 0.300 1 1017 98 98 GLY H H 8.137 0.030 1 1018 98 98 GLY HA2 H 4.082 0.030 2 1019 98 98 GLY HA3 H 4.143 0.030 2 1020 98 98 GLY C C 171.738 0.300 1 1021 98 98 GLY CA C 44.652 0.300 1 1022 98 98 GLY N N 110.616 0.300 1 1023 99 99 PRO HA H 4.474 0.030 1 1024 99 99 PRO HB2 H 2.286 0.030 2 1025 99 99 PRO HB3 H 1.975 0.030 2 1026 99 99 PRO HD2 H 3.626 0.030 2 1027 99 99 PRO HD3 H 3.606 0.030 2 1028 99 99 PRO HG2 H 1.991 0.030 1 1029 99 99 PRO HG3 H 1.991 0.030 1 1030 99 99 PRO C C 177.389 0.300 1 1031 99 99 PRO CA C 63.224 0.300 1 1032 99 99 PRO CB C 32.168 0.300 1 1033 99 99 PRO CD C 49.801 0.300 1 1034 99 99 PRO CG C 27.139 0.300 1 1035 100 100 SER H H 8.493 0.030 1 1036 100 100 SER HA H 4.530 0.030 1 1037 100 100 SER HB2 H 3.850 0.030 1 1038 100 100 SER HB3 H 3.850 0.030 1 1039 100 100 SER C C 174.570 0.300 1 1040 100 100 SER CA C 58.324 0.300 1 1041 100 100 SER CB C 63.963 0.300 1 1042 100 100 SER N N 116.364 0.300 1 1043 101 101 SER H H 8.347 0.030 1 1044 101 101 SER HA H 4.517 0.030 1 1045 101 101 SER HB2 H 3.914 0.030 1 1046 101 101 SER HB3 H 3.914 0.030 1 1047 101 101 SER C C 173.974 0.300 1 1048 101 101 SER CA C 58.490 0.300 1 1049 101 101 SER CB C 64.117 0.300 1 1050 101 101 SER N N 117.658 0.300 1 1051 102 102 GLY H H 8.055 0.030 1 1052 102 102 GLY HA2 H 3.800 0.030 1 1053 102 102 GLY HA3 H 3.800 0.030 1 1054 102 102 GLY C C 178.973 0.300 1 1055 102 102 GLY CA C 46.240 0.300 1 1056 102 102 GLY N N 116.876 0.300 1 stop_ save_