data_11195 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PDZ domain of human Rho guanine nucleotide exchange factor 11 ; _BMRB_accession_number 11195 _BMRB_flat_file_name bmr11195.str _Entry_type original _Submission_date 2010-07-21 _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 Inoue K. . . 2 Suetake 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" 470 "13C chemical shifts" 357 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-20 original author . stop_ _Original_release_date 2011-07-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the PDZ domain of human Rho guanine nucleotide exchange factor 11 ; _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 Inoue K. . . 2 Suetake 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 'Rho guanine nucleotide exchange factor 11' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ domain' $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 93 _Mol_residue_sequence ; GSSGSSGVQRCVIIQKDQHG FGFTVSGDRIVLVQSVRPGG AAMKAGVKEGDRIIKVNGTM VTNSSHLEVVKLIKSGAYVA LTLLGSSSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 VAL 9 GLN 10 ARG 11 CYS 12 VAL 13 ILE 14 ILE 15 GLN 16 LYS 17 ASP 18 GLN 19 HIS 20 GLY 21 PHE 22 GLY 23 PHE 24 THR 25 VAL 26 SER 27 GLY 28 ASP 29 ARG 30 ILE 31 VAL 32 LEU 33 VAL 34 GLN 35 SER 36 VAL 37 ARG 38 PRO 39 GLY 40 GLY 41 ALA 42 ALA 43 MET 44 LYS 45 ALA 46 GLY 47 VAL 48 LYS 49 GLU 50 GLY 51 ASP 52 ARG 53 ILE 54 ILE 55 LYS 56 VAL 57 ASN 58 GLY 59 THR 60 MET 61 VAL 62 THR 63 ASN 64 SER 65 SER 66 HIS 67 LEU 68 GLU 69 VAL 70 VAL 71 LYS 72 LEU 73 ILE 74 LYS 75 SER 76 GLY 77 ALA 78 TYR 79 VAL 80 ALA 81 LEU 82 THR 83 LEU 84 LEU 85 GLY 86 SER 87 SER 88 SER 89 GLY 90 PRO 91 SER 92 SER 93 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 2DLS "Solution Structure Of The Pdz Domain Of Human Rho Guanine Nucleotide Exchange Factor 11" 100.00 93 100.00 100.00 1.12e-56 GB AAH57394 "Rho guanine nucleotide exchange factor (GEF) 11 [Homo sapiens]" 91.40 1562 97.65 97.65 1.21e-43 GB EAW52892 "Rho guanine nucleotide exchange factor (GEF) 11, isoform CRA_a [Homo sapiens]" 91.40 1562 97.65 97.65 1.21e-43 GB EHH15364 "hypothetical protein EGK_01440 [Macaca mulatta]" 91.40 1562 97.65 97.65 1.35e-43 GB EHH50383 "hypothetical protein EGM_01204 [Macaca fascicularis]" 91.40 1562 97.65 97.65 1.21e-43 REF NP_937879 "rho guanine nucleotide exchange factor 11 isoform 2 [Homo sapiens]" 91.40 1562 97.65 97.65 1.21e-43 REF XP_001116843 "PREDICTED: rho guanine nucleotide exchange factor 11 isoform 2 [Macaca mulatta]" 91.40 1562 97.65 97.65 1.18e-43 REF XP_001167782 "PREDICTED: rho guanine nucleotide exchange factor 11 isoform X12 [Pan troglodytes]" 91.40 1522 97.65 97.65 1.15e-43 REF XP_002810045 "PREDICTED: rho guanine nucleotide exchange factor 11 isoform X2 [Pongo abelii]" 91.40 1562 97.65 97.65 1.35e-43 REF XP_003937918 "PREDICTED: rho guanine nucleotide exchange factor 11 isoform X8 [Saimiri boliviensis boliviensis]" 91.40 1522 97.65 97.65 6.88e-44 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 human 9606 Eukaryota Metazoa Homo sapiens 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 P050919-12 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.20mM U-15N, 13C-labeled {protein;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.20 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 0.93191 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 '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_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 293 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' _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 8.618 0.030 1 2 6 6 SER HA H 4.501 0.030 1 3 6 6 SER HB2 H 3.843 0.030 2 4 6 6 SER HB3 H 3.915 0.030 2 5 6 6 SER C C 174.728 0.300 1 6 6 6 SER CA C 58.478 0.300 1 7 6 6 SER CB C 64.165 0.300 1 8 7 7 GLY H H 8.345 0.030 1 9 7 7 GLY HA2 H 4.014 0.030 2 10 7 7 GLY HA3 H 3.949 0.030 2 11 7 7 GLY C C 173.447 0.300 1 12 7 7 GLY CA C 45.133 0.300 1 13 7 7 GLY N N 110.366 0.300 1 14 8 8 VAL H H 8.136 0.030 1 15 8 8 VAL HA H 4.196 0.030 1 16 8 8 VAL HB H 2.011 0.030 1 17 8 8 VAL HG1 H 0.919 0.030 1 18 8 8 VAL HG2 H 0.916 0.030 1 19 8 8 VAL C C 175.852 0.300 1 20 8 8 VAL CA C 61.767 0.300 1 21 8 8 VAL CB C 33.230 0.300 1 22 8 8 VAL CG1 C 21.136 0.300 2 23 8 8 VAL CG2 C 20.468 0.300 2 24 8 8 VAL N N 119.365 0.300 1 25 9 9 GLN H H 8.608 0.030 1 26 9 9 GLN HA H 5.137 0.030 1 27 9 9 GLN HB2 H 1.889 0.030 1 28 9 9 GLN HB3 H 1.889 0.030 1 29 9 9 GLN HE21 H 7.371 0.030 2 30 9 9 GLN HE22 H 6.713 0.030 2 31 9 9 GLN HG2 H 2.108 0.030 2 32 9 9 GLN HG3 H 2.311 0.030 2 33 9 9 GLN C C 175.553 0.300 1 34 9 9 GLN CA C 55.135 0.300 1 35 9 9 GLN CB C 30.212 0.300 1 36 9 9 GLN CG C 34.523 0.300 1 37 9 9 GLN N N 125.895 0.300 1 38 9 9 GLN NE2 N 110.410 0.300 1 39 10 10 ARG H H 8.980 0.030 1 40 10 10 ARG HA H 4.760 0.030 1 41 10 10 ARG HB2 H 1.674 0.030 2 42 10 10 ARG HB3 H 1.745 0.030 2 43 10 10 ARG HD2 H 3.025 0.030 2 44 10 10 ARG HD3 H 3.169 0.030 2 45 10 10 ARG HE H 7.336 0.030 1 46 10 10 ARG HG2 H 1.643 0.030 2 47 10 10 ARG HG3 H 1.287 0.030 2 48 10 10 ARG C C 173.605 0.300 1 49 10 10 ARG CA C 54.565 0.300 1 50 10 10 ARG CB C 33.076 0.300 1 51 10 10 ARG CD C 43.200 0.300 1 52 10 10 ARG CG C 26.901 0.300 1 53 10 10 ARG N N 122.124 0.300 1 54 10 10 ARG NE N 84.997 0.300 1 55 11 11 CYS H H 8.803 0.030 1 56 11 11 CYS HA H 5.499 0.030 1 57 11 11 CYS HB2 H 2.725 0.030 2 58 11 11 CYS HB3 H 2.935 0.030 2 59 11 11 CYS C C 174.798 0.300 1 60 11 11 CYS CA C 57.362 0.300 1 61 11 11 CYS CB C 28.557 0.300 1 62 11 11 CYS N N 122.173 0.300 1 63 12 12 VAL H H 9.008 0.030 1 64 12 12 VAL HA H 4.661 0.030 1 65 12 12 VAL HB H 1.905 0.030 1 66 12 12 VAL HG1 H 0.721 0.030 1 67 12 12 VAL HG2 H 0.795 0.030 1 68 12 12 VAL C C 173.973 0.300 1 69 12 12 VAL CA C 59.744 0.300 1 70 12 12 VAL CB C 35.636 0.300 1 71 12 12 VAL CG1 C 20.346 0.300 2 72 12 12 VAL CG2 C 21.692 0.300 2 73 12 12 VAL N N 122.345 0.300 1 74 13 13 ILE H H 8.606 0.030 1 75 13 13 ILE HA H 4.975 0.030 1 76 13 13 ILE HB H 1.757 0.030 1 77 13 13 ILE HD1 H 0.801 0.030 1 78 13 13 ILE HG12 H 1.067 0.030 2 79 13 13 ILE HG13 H 1.511 0.030 2 80 13 13 ILE HG2 H 0.797 0.030 1 81 13 13 ILE C C 175.360 0.300 1 82 13 13 ILE CA C 60.105 0.300 1 83 13 13 ILE CB C 39.234 0.300 1 84 13 13 ILE CD1 C 12.902 0.300 1 85 13 13 ILE CG1 C 27.897 0.300 1 86 13 13 ILE CG2 C 17.697 0.300 1 87 13 13 ILE N N 125.600 0.300 1 88 14 14 ILE H H 9.075 0.030 1 89 14 14 ILE HA H 4.431 0.030 1 90 14 14 ILE HB H 1.812 0.030 1 91 14 14 ILE HD1 H 0.552 0.030 1 92 14 14 ILE HG12 H 0.695 0.030 2 93 14 14 ILE HG13 H 1.437 0.030 2 94 14 14 ILE HG2 H 1.074 0.030 1 95 14 14 ILE C C 174.939 0.300 1 96 14 14 ILE CA C 60.228 0.300 1 97 14 14 ILE CB C 40.465 0.300 1 98 14 14 ILE CD1 C 15.315 0.300 1 99 14 14 ILE CG1 C 27.395 0.300 1 100 14 14 ILE CG2 C 19.946 0.300 1 101 14 14 ILE N N 125.832 0.300 1 102 15 15 GLN H H 8.818 0.030 1 103 15 15 GLN HA H 4.813 0.030 1 104 15 15 GLN HB2 H 2.099 0.030 2 105 15 15 GLN HB3 H 1.914 0.030 2 106 15 15 GLN HE21 H 7.360 0.030 2 107 15 15 GLN HE22 H 6.700 0.030 2 108 15 15 GLN HG2 H 2.071 0.030 2 109 15 15 GLN HG3 H 2.331 0.030 2 110 15 15 GLN C C 175.325 0.300 1 111 15 15 GLN CA C 54.164 0.300 1 112 15 15 GLN CB C 29.696 0.300 1 113 15 15 GLN CG C 33.174 0.300 1 114 15 15 GLN N N 127.271 0.300 1 115 15 15 GLN NE2 N 111.192 0.300 1 116 16 16 LYS H H 8.136 0.030 1 117 16 16 LYS HA H 3.570 0.030 1 118 16 16 LYS HB2 H 1.057 0.030 2 119 16 16 LYS HB3 H 1.189 0.030 2 120 16 16 LYS HD2 H 1.338 0.030 1 121 16 16 LYS HD3 H 1.338 0.030 1 122 16 16 LYS HE2 H 2.653 0.030 2 123 16 16 LYS HE3 H 2.731 0.030 2 124 16 16 LYS HG2 H 0.683 0.030 2 125 16 16 LYS HG3 H 0.968 0.030 2 126 16 16 LYS C C 176.554 0.300 1 127 16 16 LYS CA C 57.486 0.300 1 128 16 16 LYS CB C 32.660 0.300 1 129 16 16 LYS CD C 29.698 0.300 1 130 16 16 LYS CE C 41.795 0.300 1 131 16 16 LYS CG C 24.170 0.300 1 132 16 16 LYS N N 123.728 0.300 1 133 17 17 ASP H H 7.798 0.030 1 134 17 17 ASP HA H 4.878 0.030 1 135 17 17 ASP HB2 H 2.749 0.030 2 136 17 17 ASP HB3 H 3.282 0.030 2 137 17 17 ASP C C 177.993 0.300 1 138 17 17 ASP CA C 52.258 0.300 1 139 17 17 ASP CB C 41.459 0.300 1 140 17 17 ASP N N 123.449 0.300 1 141 18 18 GLN H H 8.704 0.030 1 142 18 18 GLN HA H 4.018 0.030 1 143 18 18 GLN HB2 H 1.880 0.030 2 144 18 18 GLN HB3 H 1.783 0.030 2 145 18 18 GLN HE21 H 7.452 0.030 2 146 18 18 GLN HE22 H 6.872 0.030 2 147 18 18 GLN HG2 H 1.794 0.030 1 148 18 18 GLN HG3 H 1.794 0.030 1 149 18 18 GLN C C 176.448 0.300 1 150 18 18 GLN CA C 58.449 0.300 1 151 18 18 GLN CB C 27.620 0.300 1 152 18 18 GLN CG C 32.457 0.300 1 153 18 18 GLN NE2 N 112.328 0.300 1 154 19 19 HIS H H 8.729 0.030 1 155 19 19 HIS HA H 4.783 0.030 1 156 19 19 HIS HB2 H 3.036 0.030 2 157 19 19 HIS HB3 H 3.246 0.030 2 158 19 19 HIS HD2 H 7.040 0.030 1 159 19 19 HIS HE1 H 7.726 0.030 1 160 19 19 HIS C C 175.852 0.300 1 161 19 19 HIS CA C 55.597 0.300 1 162 19 19 HIS CB C 30.349 0.300 1 163 19 19 HIS CD2 C 119.729 0.300 1 164 19 19 HIS CE1 C 138.184 0.300 1 165 19 19 HIS N N 118.533 0.300 1 166 20 20 GLY H H 7.985 0.030 1 167 20 20 GLY HA2 H 3.384 0.030 2 168 20 20 GLY HA3 H 4.556 0.030 2 169 20 20 GLY C C 174.605 0.300 1 170 20 20 GLY CA C 44.882 0.300 1 171 20 20 GLY N N 109.043 0.300 1 172 21 21 PHE HA H 4.574 0.030 1 173 21 21 PHE HB2 H 2.902 0.030 2 174 21 21 PHE HB3 H 3.402 0.030 2 175 21 21 PHE HD1 H 7.091 0.030 1 176 21 21 PHE HD2 H 7.091 0.030 1 177 21 21 PHE HE1 H 7.420 0.030 1 178 21 21 PHE HE2 H 7.420 0.030 1 179 21 21 PHE HZ H 7.214 0.030 1 180 21 21 PHE C C 177.098 0.300 1 181 21 21 PHE CA C 60.450 0.300 1 182 21 21 PHE CB C 40.494 0.300 1 183 21 21 PHE CD1 C 130.279 0.300 1 184 21 21 PHE CD2 C 130.279 0.300 1 185 21 21 PHE CE1 C 132.679 0.300 1 186 21 21 PHE CE2 C 132.679 0.300 1 187 21 21 PHE CZ C 130.156 0.300 1 188 22 22 GLY H H 8.874 0.030 1 189 22 22 GLY HA2 H 4.019 0.030 2 190 22 22 GLY HA3 H 4.233 0.030 2 191 22 22 GLY C C 175.641 0.300 1 192 22 22 GLY CA C 47.085 0.300 1 193 22 22 GLY N N 104.990 0.300 1 194 23 23 PHE H H 7.580 0.030 1 195 23 23 PHE HA H 5.578 0.030 1 196 23 23 PHE HB2 H 3.339 0.030 2 197 23 23 PHE HB3 H 3.056 0.030 2 198 23 23 PHE HD1 H 7.028 0.030 1 199 23 23 PHE HD2 H 7.028 0.030 1 200 23 23 PHE HE1 H 6.841 0.030 1 201 23 23 PHE HE2 H 6.841 0.030 1 202 23 23 PHE HZ H 6.832 0.030 1 203 23 23 PHE C C 172.727 0.300 1 204 23 23 PHE CA C 56.282 0.300 1 205 23 23 PHE CB C 40.487 0.300 1 206 23 23 PHE CD1 C 131.776 0.300 1 207 23 23 PHE CD2 C 131.776 0.300 1 208 23 23 PHE CE1 C 129.984 0.300 1 209 23 23 PHE CE2 C 129.984 0.300 1 210 23 23 PHE CZ C 128.871 0.300 1 211 23 23 PHE N N 116.155 0.300 1 212 24 24 THR H H 8.604 0.030 1 213 24 24 THR HA H 4.735 0.030 1 214 24 24 THR HB H 4.403 0.030 1 215 24 24 THR HG2 H 1.132 0.030 1 216 24 24 THR C C 174.658 0.300 1 217 24 24 THR CA C 59.502 0.300 1 218 24 24 THR CB C 72.067 0.300 1 219 24 24 THR CG2 C 21.638 0.300 1 220 24 24 THR N N 111.300 0.300 1 221 25 25 VAL H H 8.807 0.030 1 222 25 25 VAL HA H 5.606 0.030 1 223 25 25 VAL HB H 2.153 0.030 1 224 25 25 VAL HG1 H 0.877 0.030 1 225 25 25 VAL HG2 H 0.799 0.030 1 226 25 25 VAL C C 174.570 0.300 1 227 25 25 VAL CA C 58.966 0.300 1 228 25 25 VAL CB C 35.493 0.300 1 229 25 25 VAL CG1 C 23.426 0.300 2 230 25 25 VAL CG2 C 19.040 0.300 2 231 25 25 VAL N N 114.379 0.300 1 232 26 26 SER H H 9.162 0.030 1 233 26 26 SER HA H 4.357 0.030 1 234 26 26 SER HB2 H 3.783 0.030 2 235 26 26 SER HB3 H 3.575 0.030 2 236 26 26 SER C C 172.955 0.300 1 237 26 26 SER CA C 57.229 0.300 1 238 26 26 SER CB C 65.597 0.300 1 239 26 26 SER N N 115.449 0.300 1 240 27 27 GLY H H 8.223 0.030 1 241 27 27 GLY HA2 H 5.034 0.030 2 242 27 27 GLY HA3 H 3.715 0.030 2 243 27 27 GLY C C 172.990 0.300 1 244 27 27 GLY CA C 44.757 0.300 1 245 27 27 GLY N N 109.398 0.300 1 246 28 28 ASP H H 8.077 0.030 1 247 28 28 ASP HA H 4.886 0.030 1 248 28 28 ASP HB2 H 2.674 0.030 2 249 28 28 ASP HB3 H 2.751 0.030 2 250 28 28 ASP C C 176.115 0.300 1 251 28 28 ASP CA C 54.435 0.300 1 252 28 28 ASP CB C 42.145 0.300 1 253 28 28 ASP N N 119.747 0.300 1 254 29 29 ARG H H 8.492 0.030 1 255 29 29 ARG HA H 4.017 0.030 1 256 29 29 ARG HB2 H 1.944 0.030 2 257 29 29 ARG HB3 H 2.077 0.030 2 258 29 29 ARG HD2 H 3.238 0.030 1 259 29 29 ARG HD3 H 3.238 0.030 1 260 29 29 ARG HG2 H 1.496 0.030 2 261 29 29 ARG HG3 H 1.624 0.030 2 262 29 29 ARG C C 176.185 0.300 1 263 29 29 ARG CA C 59.792 0.300 1 264 29 29 ARG CB C 29.927 0.300 1 265 29 29 ARG CD C 43.144 0.300 1 266 29 29 ARG CG C 27.796 0.300 1 267 29 29 ARG N N 118.833 0.300 1 268 30 30 ILE H H 8.172 0.030 1 269 30 30 ILE HA H 4.025 0.030 1 270 30 30 ILE HB H 1.811 0.030 1 271 30 30 ILE HD1 H 0.872 0.030 1 272 30 30 ILE HG12 H 1.514 0.030 2 273 30 30 ILE HG13 H 1.061 0.030 2 274 30 30 ILE HG2 H 0.789 0.030 1 275 30 30 ILE C C 174.412 0.300 1 276 30 30 ILE CA C 60.751 0.300 1 277 30 30 ILE CB C 38.244 0.300 1 278 30 30 ILE CD1 C 12.838 0.300 1 279 30 30 ILE CG1 C 27.232 0.300 1 280 30 30 ILE CG2 C 17.162 0.300 1 281 30 30 ILE N N 121.119 0.300 1 282 31 31 VAL H H 8.415 0.030 1 283 31 31 VAL HA H 4.444 0.030 1 284 31 31 VAL HB H 2.120 0.030 1 285 31 31 VAL HG1 H 0.858 0.030 1 286 31 31 VAL HG2 H 0.806 0.030 1 287 31 31 VAL C C 174.500 0.300 1 288 31 31 VAL CA C 62.217 0.300 1 289 31 31 VAL CB C 31.395 0.300 1 290 31 31 VAL CG1 C 22.136 0.300 2 291 31 31 VAL CG2 C 20.938 0.300 2 292 31 31 VAL N N 127.915 0.300 1 293 32 32 LEU H H 8.745 0.030 1 294 32 32 LEU HA H 5.326 0.030 1 295 32 32 LEU HB2 H 1.581 0.030 2 296 32 32 LEU HB3 H 1.150 0.030 2 297 32 32 LEU HD1 H 0.831 0.030 1 298 32 32 LEU HD2 H 0.735 0.030 1 299 32 32 LEU HG H 1.572 0.030 1 300 32 32 LEU C C 177.537 0.300 1 301 32 32 LEU CA C 52.294 0.300 1 302 32 32 LEU CB C 45.645 0.300 1 303 32 32 LEU CD1 C 25.343 0.300 2 304 32 32 LEU CD2 C 23.503 0.300 2 305 32 32 LEU CG C 26.732 0.300 1 306 32 32 LEU N N 126.244 0.300 1 307 33 33 VAL H H 8.829 0.030 1 308 33 33 VAL HA H 4.198 0.030 1 309 33 33 VAL HB H 2.263 0.030 1 310 33 33 VAL HG1 H 0.798 0.030 1 311 33 33 VAL HG2 H 0.749 0.030 1 312 33 33 VAL C C 175.816 0.300 1 313 33 33 VAL CA C 63.694 0.300 1 314 33 33 VAL CB C 30.935 0.300 1 315 33 33 VAL CG1 C 23.159 0.300 2 316 33 33 VAL CG2 C 21.153 0.300 2 317 33 33 VAL N N 119.411 0.300 1 318 34 34 GLN H H 9.215 0.030 1 319 34 34 GLN HA H 4.261 0.030 1 320 34 34 GLN HB2 H 1.819 0.030 2 321 34 34 GLN HB3 H 1.909 0.030 2 322 34 34 GLN HE21 H 7.513 0.030 2 323 34 34 GLN HE22 H 6.876 0.030 2 324 34 34 GLN HG2 H 2.228 0.030 2 325 34 34 GLN HG3 H 2.271 0.030 2 326 34 34 GLN C C 174.623 0.300 1 327 34 34 GLN CA C 56.568 0.300 1 328 34 34 GLN CB C 29.666 0.300 1 329 34 34 GLN CG C 33.527 0.300 1 330 34 34 GLN N N 134.147 0.300 1 331 34 34 GLN NE2 N 112.971 0.300 1 332 35 35 SER H H 7.508 0.030 1 333 35 35 SER HA H 4.796 0.030 1 334 35 35 SER HB2 H 3.767 0.030 1 335 35 35 SER HB3 H 3.767 0.030 1 336 35 35 SER C C 172.183 0.300 1 337 35 35 SER CA C 56.880 0.300 1 338 35 35 SER CB C 65.958 0.300 1 339 35 35 SER N N 110.941 0.300 1 340 36 36 VAL H H 8.804 0.030 1 341 36 36 VAL HA H 4.554 0.030 1 342 36 36 VAL HB H 1.916 0.030 1 343 36 36 VAL HG1 H 0.889 0.030 1 344 36 36 VAL HG2 H 0.701 0.030 1 345 36 36 VAL C C 175.079 0.300 1 346 36 36 VAL CA C 61.244 0.300 1 347 36 36 VAL CB C 34.626 0.300 1 348 36 36 VAL CG1 C 22.144 0.300 2 349 36 36 VAL CG2 C 22.314 0.300 2 350 36 36 VAL N N 120.864 0.300 1 351 37 37 ARG H H 8.020 0.030 1 352 37 37 ARG HA H 4.541 0.030 1 353 37 37 ARG HB2 H 1.694 0.030 2 354 37 37 ARG HB3 H 1.830 0.030 2 355 37 37 ARG HD2 H 3.026 0.030 2 356 37 37 ARG HD3 H 3.209 0.030 2 357 37 37 ARG HG2 H 1.502 0.030 2 358 37 37 ARG HG3 H 1.635 0.030 2 359 37 37 ARG C C 175.623 0.300 1 360 37 37 ARG CA C 54.395 0.300 1 361 37 37 ARG CB C 31.519 0.300 1 362 37 37 ARG CD C 43.193 0.300 1 363 37 37 ARG CG C 26.610 0.300 1 364 37 37 ARG N N 129.516 0.300 1 365 38 38 PRO HA H 4.484 0.030 1 366 38 38 PRO HB2 H 1.960 0.030 2 367 38 38 PRO HB3 H 2.361 0.030 2 368 38 38 PRO HD2 H 3.647 0.030 2 369 38 38 PRO HD3 H 4.279 0.030 2 370 38 38 PRO HG2 H 2.196 0.030 2 371 38 38 PRO HG3 H 2.016 0.030 2 372 38 38 PRO C C 177.923 0.300 1 373 38 38 PRO CA C 64.290 0.300 1 374 38 38 PRO CB C 31.450 0.300 1 375 38 38 PRO CD C 51.846 0.300 1 376 38 38 PRO CG C 27.858 0.300 1 377 39 39 GLY H H 8.530 0.030 1 378 39 39 GLY HA2 H 4.163 0.030 2 379 39 39 GLY HA3 H 3.910 0.030 2 380 39 39 GLY C C 174.395 0.300 1 381 39 39 GLY CA C 45.682 0.300 1 382 39 39 GLY N N 115.004 0.300 1 383 40 40 GLY H H 7.874 0.030 1 384 40 40 GLY HA2 H 3.995 0.030 2 385 40 40 GLY HA3 H 4.520 0.030 2 386 40 40 GLY C C 173.763 0.300 1 387 40 40 GLY CA C 44.618 0.300 1 388 40 40 GLY N N 106.183 0.300 1 389 41 41 ALA H H 8.853 0.030 1 390 41 41 ALA HA H 4.063 0.030 1 391 41 41 ALA HB H 1.609 0.030 1 392 41 41 ALA C C 180.977 0.300 1 393 41 41 ALA CA C 55.697 0.300 1 394 41 41 ALA CB C 19.068 0.300 1 395 41 41 ALA N N 120.480 0.300 1 396 42 42 ALA H H 7.842 0.030 1 397 42 42 ALA HA H 4.012 0.030 1 398 42 42 ALA HB H 1.440 0.030 1 399 42 42 ALA C C 178.695 0.300 1 400 42 42 ALA CA C 55.099 0.300 1 401 42 42 ALA CB C 17.984 0.300 1 402 42 42 ALA N N 120.475 0.300 1 403 43 43 MET H H 9.085 0.030 1 404 43 43 MET HA H 4.025 0.030 1 405 43 43 MET HB2 H 2.090 0.030 2 406 43 43 MET HB3 H 2.212 0.030 2 407 43 43 MET HE H 2.159 0.030 1 408 43 43 MET HG2 H 2.578 0.030 2 409 43 43 MET HG3 H 2.806 0.030 2 410 43 43 MET C C 181.065 0.300 1 411 43 43 MET CA C 59.382 0.300 1 412 43 43 MET CB C 31.606 0.300 1 413 43 43 MET CE C 17.865 0.300 1 414 43 43 MET CG C 31.653 0.300 1 415 43 43 MET N N 121.306 0.300 1 416 44 44 LYS H H 8.292 0.030 1 417 44 44 LYS HA H 4.021 0.030 1 418 44 44 LYS HB2 H 1.918 0.030 2 419 44 44 LYS HB3 H 1.956 0.030 2 420 44 44 LYS HD2 H 1.652 0.030 2 421 44 44 LYS HD3 H 1.708 0.030 2 422 44 44 LYS HE2 H 2.956 0.030 1 423 44 44 LYS HE3 H 2.956 0.030 1 424 44 44 LYS HG2 H 1.464 0.030 2 425 44 44 LYS HG3 H 1.618 0.030 2 426 44 44 LYS C C 177.572 0.300 1 427 44 44 LYS CA C 59.483 0.300 1 428 44 44 LYS CB C 32.358 0.300 1 429 44 44 LYS CD C 29.431 0.300 1 430 44 44 LYS CE C 41.989 0.300 1 431 44 44 LYS CG C 25.837 0.300 1 432 44 44 LYS N N 120.241 0.300 1 433 45 45 ALA H H 7.553 0.030 1 434 45 45 ALA HA H 4.466 0.030 1 435 45 45 ALA HB H 1.512 0.030 1 436 45 45 ALA C C 177.203 0.300 1 437 45 45 ALA CA C 52.182 0.300 1 438 45 45 ALA CB C 19.770 0.300 1 439 45 45 ALA N N 119.132 0.300 1 440 46 46 GLY H H 7.764 0.030 1 441 46 46 GLY HA2 H 3.752 0.030 2 442 46 46 GLY HA3 H 4.231 0.030 2 443 46 46 GLY C C 174.746 0.300 1 444 46 46 GLY CA C 45.370 0.300 1 445 46 46 GLY N N 104.887 0.300 1 446 47 47 VAL H H 7.750 0.030 1 447 47 47 VAL HA H 3.411 0.030 1 448 47 47 VAL HB H 1.461 0.030 1 449 47 47 VAL HG1 H 0.571 0.030 1 450 47 47 VAL HG2 H 0.639 0.030 1 451 47 47 VAL C C 173.693 0.300 1 452 47 47 VAL CA C 63.791 0.300 1 453 47 47 VAL CB C 31.397 0.300 1 454 47 47 VAL CG1 C 22.537 0.300 2 455 47 47 VAL CG2 C 22.984 0.300 2 456 47 47 VAL N N 122.296 0.300 1 457 48 48 LYS H H 8.576 0.030 1 458 48 48 LYS HA H 4.601 0.030 1 459 48 48 LYS HB2 H 1.678 0.030 2 460 48 48 LYS HB3 H 1.742 0.030 2 461 48 48 LYS HD2 H 1.641 0.030 1 462 48 48 LYS HD3 H 1.641 0.030 1 463 48 48 LYS HE2 H 2.976 0.030 1 464 48 48 LYS HE3 H 2.976 0.030 1 465 48 48 LYS HG2 H 1.370 0.030 1 466 48 48 LYS HG3 H 1.370 0.030 1 467 48 48 LYS C C 175.746 0.300 1 468 48 48 LYS CA C 53.970 0.300 1 469 48 48 LYS CB C 35.088 0.300 1 470 48 48 LYS CD C 28.767 0.300 1 471 48 48 LYS CE C 42.216 0.300 1 472 48 48 LYS CG C 24.214 0.300 1 473 48 48 LYS N N 126.697 0.300 1 474 49 49 GLU H H 8.781 0.030 1 475 49 49 GLU HA H 3.531 0.030 1 476 49 49 GLU HB2 H 1.874 0.030 1 477 49 49 GLU HB3 H 1.874 0.030 1 478 49 49 GLU HG2 H 2.117 0.030 2 479 49 49 GLU HG3 H 2.261 0.030 2 480 49 49 GLU C C 177.589 0.300 1 481 49 49 GLU CA C 58.469 0.300 1 482 49 49 GLU CB C 28.727 0.300 1 483 49 49 GLU CG C 37.058 0.300 1 484 49 49 GLU N N 121.139 0.300 1 485 50 50 GLY H H 9.127 0.030 1 486 50 50 GLY HA2 H 3.533 0.030 2 487 50 50 GLY HA3 H 4.421 0.030 2 488 50 50 GLY C C 174.202 0.300 1 489 50 50 GLY CA C 44.933 0.300 1 490 50 50 GLY N N 113.679 0.300 1 491 51 51 ASP H H 7.870 0.030 1 492 51 51 ASP HA H 4.570 0.030 1 493 51 51 ASP HB2 H 2.657 0.030 2 494 51 51 ASP HB3 H 2.273 0.030 2 495 51 51 ASP C C 174.904 0.300 1 496 51 51 ASP CA C 55.827 0.300 1 497 51 51 ASP CB C 41.933 0.300 1 498 51 51 ASP N N 121.458 0.300 1 499 52 52 ARG H H 8.640 0.030 1 500 52 52 ARG HA H 5.002 0.030 1 501 52 52 ARG HB2 H 1.771 0.030 2 502 52 52 ARG HB3 H 1.894 0.030 2 503 52 52 ARG HD2 H 3.006 0.030 2 504 52 52 ARG HD3 H 3.165 0.030 2 505 52 52 ARG HE H 7.557 0.030 1 506 52 52 ARG HG2 H 1.372 0.030 2 507 52 52 ARG HG3 H 1.714 0.030 2 508 52 52 ARG C C 175.939 0.300 1 509 52 52 ARG CA C 54.633 0.300 1 510 52 52 ARG CB C 31.979 0.300 1 511 52 52 ARG CD C 44.319 0.300 1 512 52 52 ARG CG C 27.338 0.300 1 513 52 52 ARG N N 121.225 0.300 1 514 52 52 ARG NE N 84.446 0.300 1 515 53 53 ILE H H 8.756 0.030 1 516 53 53 ILE HA H 4.142 0.030 1 517 53 53 ILE HB H 1.567 0.030 1 518 53 53 ILE HD1 H 0.709 0.030 1 519 53 53 ILE HG12 H 0.711 0.030 2 520 53 53 ILE HG13 H 1.510 0.030 2 521 53 53 ILE HG2 H 0.673 0.030 1 522 53 53 ILE C C 174.623 0.300 1 523 53 53 ILE CA C 61.357 0.300 1 524 53 53 ILE CB C 38.368 0.300 1 525 53 53 ILE CD1 C 14.584 0.300 1 526 53 53 ILE CG1 C 27.730 0.300 1 527 53 53 ILE CG2 C 19.035 0.300 1 528 53 53 ILE N N 126.248 0.300 1 529 54 54 ILE H H 8.751 0.030 1 530 54 54 ILE HA H 4.439 0.030 1 531 54 54 ILE HB H 1.803 0.030 1 532 54 54 ILE HD1 H 0.712 0.030 1 533 54 54 ILE HG12 H 1.119 0.030 2 534 54 54 ILE HG13 H 1.192 0.030 2 535 54 54 ILE HG2 H 0.881 0.030 1 536 54 54 ILE C C 176.747 0.300 1 537 54 54 ILE CA C 60.531 0.300 1 538 54 54 ILE CB C 38.821 0.300 1 539 54 54 ILE CD1 C 11.225 0.300 1 540 54 54 ILE CG1 C 26.703 0.300 1 541 54 54 ILE CG2 C 17.734 0.300 1 542 54 54 ILE N N 122.583 0.300 1 543 55 55 LYS H H 7.582 0.030 1 544 55 55 LYS HA H 5.262 0.030 1 545 55 55 LYS HB2 H 1.452 0.030 2 546 55 55 LYS HB3 H 1.702 0.030 2 547 55 55 LYS HD2 H 1.470 0.030 2 548 55 55 LYS HD3 H 1.519 0.030 2 549 55 55 LYS HE2 H 2.794 0.030 2 550 55 55 LYS HE3 H 2.870 0.030 2 551 55 55 LYS HG2 H 1.110 0.030 2 552 55 55 LYS HG3 H 1.297 0.030 2 553 55 55 LYS C C 174.623 0.300 1 554 55 55 LYS CA C 55.417 0.300 1 555 55 55 LYS CB C 37.885 0.300 1 556 55 55 LYS CD C 29.999 0.300 1 557 55 55 LYS CE C 42.075 0.300 1 558 55 55 LYS CG C 25.606 0.300 1 559 55 55 LYS N N 118.890 0.300 1 560 56 56 VAL H H 8.557 0.030 1 561 56 56 VAL HA H 4.511 0.030 1 562 56 56 VAL HB H 1.833 0.030 1 563 56 56 VAL HG1 H 0.714 0.030 1 564 56 56 VAL HG2 H 0.786 0.030 1 565 56 56 VAL C C 175.290 0.300 1 566 56 56 VAL CA C 60.895 0.300 1 567 56 56 VAL CB C 33.753 0.300 1 568 56 56 VAL CG1 C 21.985 0.300 2 569 56 56 VAL CG2 C 21.744 0.300 2 570 56 56 VAL N N 120.892 0.300 1 571 57 57 ASN H H 9.990 0.030 1 572 57 57 ASN HA H 4.453 0.030 1 573 57 57 ASN HB2 H 3.055 0.030 1 574 57 57 ASN HB3 H 3.055 0.030 1 575 57 57 ASN HD21 H 7.354 0.030 2 576 57 57 ASN HD22 H 7.886 0.030 2 577 57 57 ASN C C 175.553 0.300 1 578 57 57 ASN CA C 54.336 0.300 1 579 57 57 ASN CB C 36.808 0.300 1 580 57 57 ASN N N 125.840 0.300 1 581 57 57 ASN ND2 N 115.660 0.300 1 582 58 58 GLY H H 8.514 0.030 1 583 58 58 GLY HA2 H 3.612 0.030 2 584 58 58 GLY HA3 H 4.246 0.030 2 585 58 58 GLY C C 173.903 0.300 1 586 58 58 GLY CA C 45.471 0.300 1 587 58 58 GLY N N 104.148 0.300 1 588 59 59 THR H H 8.321 0.030 1 589 59 59 THR HA H 4.389 0.030 1 590 59 59 THR HB H 4.220 0.030 1 591 59 59 THR HG2 H 1.209 0.030 1 592 59 59 THR C C 173.886 0.300 1 593 59 59 THR CA C 62.271 0.300 1 594 59 59 THR CB C 70.127 0.300 1 595 59 59 THR CG2 C 21.566 0.300 1 596 59 59 THR N N 120.308 0.300 1 597 60 60 MET H H 9.075 0.030 1 598 60 60 MET HA H 4.701 0.030 1 599 60 60 MET HB2 H 2.159 0.030 2 600 60 60 MET HB3 H 2.192 0.030 2 601 60 60 MET HE H 2.111 0.030 1 602 60 60 MET HG2 H 2.673 0.030 2 603 60 60 MET HG3 H 2.792 0.030 2 604 60 60 MET C C 177.466 0.300 1 605 60 60 MET CA C 56.111 0.300 1 606 60 60 MET CB C 32.260 0.300 1 607 60 60 MET CE C 16.539 0.300 1 608 60 60 MET CG C 32.125 0.300 1 609 60 60 MET N N 127.369 0.300 1 610 61 61 VAL H H 8.022 0.030 1 611 61 61 VAL HA H 4.659 0.030 1 612 61 61 VAL HB H 2.430 0.030 1 613 61 61 VAL HG1 H 0.826 0.030 1 614 61 61 VAL HG2 H 0.583 0.030 1 615 61 61 VAL C C 175.904 0.300 1 616 61 61 VAL CA C 60.892 0.300 1 617 61 61 VAL CB C 31.279 0.300 1 618 61 61 VAL CG1 C 21.778 0.300 2 619 61 61 VAL CG2 C 19.589 0.300 2 620 61 61 VAL N N 116.305 0.300 1 621 62 62 THR H H 7.532 0.030 1 622 62 62 THR HA H 4.310 0.030 1 623 62 62 THR HB H 4.261 0.030 1 624 62 62 THR HG2 H 1.342 0.030 1 625 62 62 THR CA C 63.674 0.300 1 626 62 62 THR CB C 68.861 0.300 1 627 62 62 THR CG2 C 22.678 0.300 1 628 63 63 ASN H H 8.715 0.030 1 629 63 63 ASN HA H 4.916 0.030 1 630 63 63 ASN HB2 H 2.714 0.030 2 631 63 63 ASN HB3 H 2.974 0.030 2 632 63 63 ASN HD21 H 7.620 0.030 2 633 63 63 ASN HD22 H 6.888 0.030 2 634 63 63 ASN C C 174.939 0.300 1 635 63 63 ASN CA C 53.209 0.300 1 636 63 63 ASN CB C 38.920 0.300 1 637 63 63 ASN ND2 N 112.986 0.300 1 638 64 64 SER H H 7.750 0.030 1 639 64 64 SER HA H 4.670 0.030 1 640 64 64 SER HB2 H 3.644 0.030 2 641 64 64 SER HB3 H 3.861 0.030 2 642 64 64 SER C C 172.675 0.300 1 643 64 64 SER CA C 58.308 0.300 1 644 64 64 SER CB C 64.925 0.300 1 645 64 64 SER N N 116.480 0.300 1 646 65 65 SER H H 8.687 0.030 1 647 65 65 SER HA H 4.693 0.030 1 648 65 65 SER HB2 H 3.973 0.030 2 649 65 65 SER HB3 H 4.269 0.030 2 650 65 65 SER C C 175.694 0.300 1 651 65 65 SER CA C 57.200 0.300 1 652 65 65 SER CB C 65.540 0.300 1 653 65 65 SER N N 116.490 0.300 1 654 66 66 HIS H H 9.161 0.030 1 655 66 66 HIS HA H 4.132 0.030 1 656 66 66 HIS HB2 H 3.165 0.030 2 657 66 66 HIS HB3 H 3.307 0.030 2 658 66 66 HIS HD2 H 6.960 0.030 1 659 66 66 HIS HE1 H 7.820 0.030 1 660 66 66 HIS CA C 60.230 0.300 1 661 66 66 HIS CB C 29.484 0.300 1 662 66 66 HIS CD2 C 121.430 0.300 1 663 66 66 HIS CE1 C 138.495 0.300 1 664 67 67 LEU H H 7.612 0.030 1 665 67 67 LEU HA H 3.840 0.030 1 666 67 67 LEU HB2 H 1.619 0.030 2 667 67 67 LEU HB3 H 1.427 0.030 2 668 67 67 LEU HD1 H 0.900 0.030 1 669 67 67 LEU HD2 H 0.819 0.030 1 670 67 67 LEU HG H 1.336 0.030 1 671 67 67 LEU C C 179.871 0.300 1 672 67 67 LEU CA C 57.554 0.300 1 673 67 67 LEU CB C 41.600 0.300 1 674 67 67 LEU CD1 C 24.865 0.300 2 675 67 67 LEU CD2 C 23.297 0.300 2 676 67 67 LEU CG C 26.765 0.300 1 677 67 67 LEU N N 117.618 0.300 1 678 68 68 GLU H H 7.475 0.030 1 679 68 68 GLU HA H 4.014 0.030 1 680 68 68 GLU HB2 H 2.086 0.030 2 681 68 68 GLU HB3 H 2.252 0.030 2 682 68 68 GLU HG2 H 2.350 0.030 2 683 68 68 GLU HG3 H 2.269 0.030 2 684 68 68 GLU C C 179.134 0.300 1 685 68 68 GLU CA C 58.712 0.300 1 686 68 68 GLU CB C 29.553 0.300 1 687 68 68 GLU CG C 36.582 0.300 1 688 68 68 GLU N N 118.761 0.300 1 689 69 69 VAL H H 8.018 0.030 1 690 69 69 VAL HA H 3.539 0.030 1 691 69 69 VAL HB H 2.231 0.030 1 692 69 69 VAL HG1 H 0.938 0.030 1 693 69 69 VAL HG2 H 1.054 0.030 1 694 69 69 VAL C C 177.659 0.300 1 695 69 69 VAL CA C 67.242 0.300 1 696 69 69 VAL CB C 31.221 0.300 1 697 69 69 VAL CG1 C 21.789 0.300 2 698 69 69 VAL CG2 C 23.812 0.300 2 699 69 69 VAL N N 120.404 0.300 1 700 70 70 VAL H H 8.243 0.030 1 701 70 70 VAL HA H 3.498 0.030 1 702 70 70 VAL HB H 2.012 0.030 1 703 70 70 VAL HG1 H 0.914 0.030 1 704 70 70 VAL HG2 H 0.897 0.030 1 705 70 70 VAL C C 177.519 0.300 1 706 70 70 VAL CA C 66.990 0.300 1 707 70 70 VAL CB C 31.482 0.300 1 708 70 70 VAL CG1 C 21.329 0.300 2 709 70 70 VAL CG2 C 22.830 0.300 2 710 70 70 VAL N N 119.017 0.300 1 711 71 71 LYS H H 7.338 0.030 1 712 71 71 LYS HA H 3.908 0.030 1 713 71 71 LYS HB2 H 1.894 0.030 1 714 71 71 LYS HB3 H 1.894 0.030 1 715 71 71 LYS HD2 H 1.673 0.030 1 716 71 71 LYS HD3 H 1.673 0.030 1 717 71 71 LYS HE2 H 2.924 0.030 1 718 71 71 LYS HE3 H 2.924 0.030 1 719 71 71 LYS HG2 H 1.366 0.030 2 720 71 71 LYS HG3 H 1.589 0.030 2 721 71 71 LYS C C 179.362 0.300 1 722 71 71 LYS CA C 59.634 0.300 1 723 71 71 LYS CB C 32.371 0.300 1 724 71 71 LYS CD C 29.568 0.300 1 725 71 71 LYS CE C 41.913 0.300 1 726 71 71 LYS CG C 25.240 0.300 1 727 71 71 LYS N N 118.429 0.300 1 728 72 72 LEU H H 7.596 0.030 1 729 72 72 LEU HA H 4.089 0.030 1 730 72 72 LEU HB2 H 2.009 0.030 2 731 72 72 LEU HB3 H 1.404 0.030 2 732 72 72 LEU HD1 H 0.878 0.030 1 733 72 72 LEU HD2 H 0.908 0.030 1 734 72 72 LEU HG H 1.846 0.030 1 735 72 72 LEU C C 180.082 0.300 1 736 72 72 LEU CA C 57.704 0.300 1 737 72 72 LEU CB C 42.573 0.300 1 738 72 72 LEU CD1 C 25.618 0.300 2 739 72 72 LEU CD2 C 22.767 0.300 2 740 72 72 LEU CG C 26.620 0.300 1 741 72 72 LEU N N 118.641 0.300 1 742 73 73 ILE H H 8.209 0.030 1 743 73 73 ILE HA H 3.482 0.030 1 744 73 73 ILE HB H 1.931 0.030 1 745 73 73 ILE HD1 H 0.772 0.030 1 746 73 73 ILE HG12 H 0.851 0.030 2 747 73 73 ILE HG13 H 1.939 0.030 2 748 73 73 ILE HG2 H 0.654 0.030 1 749 73 73 ILE C C 176.922 0.300 1 750 73 73 ILE CA C 65.065 0.300 1 751 73 73 ILE CB C 38.389 0.300 1 752 73 73 ILE CD1 C 14.839 0.300 1 753 73 73 ILE CG1 C 29.951 0.300 1 754 73 73 ILE CG2 C 17.303 0.300 1 755 73 73 ILE N N 119.518 0.300 1 756 74 74 LYS H H 7.767 0.030 1 757 74 74 LYS HA H 4.435 0.030 1 758 74 74 LYS HB2 H 2.069 0.030 2 759 74 74 LYS HB3 H 1.842 0.030 2 760 74 74 LYS HD2 H 1.689 0.030 1 761 74 74 LYS HD3 H 1.689 0.030 1 762 74 74 LYS HE2 H 3.008 0.030 1 763 74 74 LYS HE3 H 3.008 0.030 1 764 74 74 LYS HG2 H 1.546 0.030 2 765 74 74 LYS HG3 H 1.665 0.030 2 766 74 74 LYS C C 177.238 0.300 1 767 74 74 LYS CA C 57.339 0.300 1 768 74 74 LYS CB C 32.185 0.300 1 769 74 74 LYS CD C 29.554 0.300 1 770 74 74 LYS CE C 42.010 0.300 1 771 74 74 LYS CG C 25.618 0.300 1 772 74 74 LYS N N 114.410 0.300 1 773 75 75 SER H H 7.541 0.030 1 774 75 75 SER HA H 4.265 0.030 1 775 75 75 SER HB2 H 4.003 0.030 2 776 75 75 SER HB3 H 4.077 0.030 2 777 75 75 SER C C 174.482 0.300 1 778 75 75 SER CA C 60.837 0.300 1 779 75 75 SER CB C 63.879 0.300 1 780 75 75 SER N N 114.934 0.300 1 781 76 76 GLY H H 7.911 0.030 1 782 76 76 GLY HA2 H 4.518 0.030 2 783 76 76 GLY HA3 H 3.988 0.030 2 784 76 76 GLY C C 172.833 0.300 1 785 76 76 GLY CA C 44.393 0.300 1 786 76 76 GLY N N 109.577 0.300 1 787 77 77 ALA H H 8.581 0.030 1 788 77 77 ALA HA H 4.183 0.030 1 789 77 77 ALA HB H 1.494 0.030 1 790 77 77 ALA C C 176.220 0.300 1 791 77 77 ALA CA C 53.450 0.300 1 792 77 77 ALA CB C 19.192 0.300 1 793 77 77 ALA N N 121.091 0.300 1 794 78 78 TYR H H 7.687 0.030 1 795 78 78 TYR HA H 5.729 0.030 1 796 78 78 TYR HB2 H 2.875 0.030 2 797 78 78 TYR HB3 H 2.950 0.030 2 798 78 78 TYR HD1 H 6.955 0.030 1 799 78 78 TYR HD2 H 6.955 0.030 1 800 78 78 TYR HE1 H 6.820 0.030 1 801 78 78 TYR HE2 H 6.820 0.030 1 802 78 78 TYR C C 174.851 0.300 1 803 78 78 TYR CA C 55.044 0.300 1 804 78 78 TYR CB C 41.258 0.300 1 805 78 78 TYR CD1 C 133.105 0.300 1 806 78 78 TYR CD2 C 133.105 0.300 1 807 78 78 TYR CE1 C 118.064 0.300 1 808 78 78 TYR CE2 C 118.064 0.300 1 809 78 78 TYR N N 112.737 0.300 1 810 79 79 VAL H H 9.162 0.030 1 811 79 79 VAL HA H 4.888 0.030 1 812 79 79 VAL HB H 1.685 0.030 1 813 79 79 VAL HG1 H 0.437 0.030 1 814 79 79 VAL HG2 H 0.858 0.030 1 815 79 79 VAL C C 171.130 0.300 1 816 79 79 VAL CA C 59.356 0.300 1 817 79 79 VAL CB C 34.807 0.300 1 818 79 79 VAL CG1 C 19.777 0.300 2 819 79 79 VAL CG2 C 23.860 0.300 2 820 79 79 VAL N N 120.823 0.300 1 821 80 80 ALA H H 8.546 0.030 1 822 80 80 ALA HA H 5.321 0.030 1 823 80 80 ALA HB H 1.367 0.030 1 824 80 80 ALA C C 177.098 0.300 1 825 80 80 ALA CA C 49.745 0.300 1 826 80 80 ALA CB C 20.266 0.300 1 827 80 80 ALA N N 130.389 0.300 1 828 81 81 LEU H H 9.181 0.030 1 829 81 81 LEU HA H 5.185 0.030 1 830 81 81 LEU HB2 H 1.631 0.030 2 831 81 81 LEU HB3 H 1.177 0.030 2 832 81 81 LEU HD1 H 0.376 0.030 1 833 81 81 LEU HD2 H 0.831 0.030 1 834 81 81 LEU HG H 1.461 0.030 1 835 81 81 LEU C C 176.325 0.300 1 836 81 81 LEU CA C 52.938 0.300 1 837 81 81 LEU CB C 45.339 0.300 1 838 81 81 LEU CD1 C 26.025 0.300 2 839 81 81 LEU CD2 C 24.844 0.300 2 840 81 81 LEU CG C 26.232 0.300 1 841 81 81 LEU N N 124.250 0.300 1 842 82 82 THR H H 8.471 0.030 1 843 82 82 THR HA H 5.096 0.030 1 844 82 82 THR HB H 3.846 0.030 1 845 82 82 THR HG2 H 1.112 0.030 1 846 82 82 THR C C 173.464 0.300 1 847 82 82 THR CA C 62.801 0.300 1 848 82 82 THR CB C 68.547 0.300 1 849 82 82 THR CG2 C 21.590 0.300 1 850 82 82 THR N N 119.161 0.300 1 851 83 83 LEU H H 9.424 0.030 1 852 83 83 LEU HA H 5.433 0.030 1 853 83 83 LEU HB2 H 1.589 0.030 2 854 83 83 LEU HB3 H 1.266 0.030 2 855 83 83 LEU HD1 H 0.762 0.030 1 856 83 83 LEU HD2 H 0.665 0.030 1 857 83 83 LEU HG H 1.447 0.030 1 858 83 83 LEU C C 175.588 0.300 1 859 83 83 LEU CA C 52.830 0.300 1 860 83 83 LEU CB C 45.614 0.300 1 861 83 83 LEU CD1 C 26.421 0.300 2 862 83 83 LEU CD2 C 25.347 0.300 2 863 83 83 LEU CG C 26.436 0.300 1 864 83 83 LEU N N 128.454 0.300 1 865 84 84 LEU H H 8.950 0.030 1 866 84 84 LEU HA H 4.813 0.030 1 867 84 84 LEU HB2 H 1.708 0.030 2 868 84 84 LEU HB3 H 1.350 0.030 2 869 84 84 LEU HD1 H 0.875 0.030 1 870 84 84 LEU HD2 H 0.857 0.030 1 871 84 84 LEU HG H 1.547 0.030 1 872 84 84 LEU C C 176.764 0.300 1 873 84 84 LEU CA C 53.877 0.300 1 874 84 84 LEU CB C 45.140 0.300 1 875 84 84 LEU CD1 C 25.021 0.300 2 876 84 84 LEU CD2 C 24.292 0.300 2 877 84 84 LEU CG C 27.065 0.300 1 878 84 84 LEU N N 121.517 0.300 1 879 85 85 GLY H H 8.630 0.030 1 880 85 85 GLY HA2 H 4.442 0.030 2 881 85 85 GLY HA3 H 3.899 0.030 2 882 85 85 GLY C C 173.499 0.300 1 883 85 85 GLY CA C 44.939 0.300 1 884 85 85 GLY N N 113.869 0.300 1 885 86 86 SER H H 8.609 0.030 1 886 86 86 SER HA H 4.541 0.030 1 887 86 86 SER HB2 H 3.850 0.030 2 888 86 86 SER HB3 H 3.914 0.030 2 889 86 86 SER C C 175.114 0.300 1 890 86 86 SER CA C 58.210 0.300 1 891 86 86 SER CB C 63.953 0.300 1 892 86 86 SER N N 115.917 0.300 1 893 88 88 SER CA C 58.393 0.300 1 894 88 88 SER CB C 64.111 0.300 1 895 89 89 GLY H H 8.265 0.030 1 896 89 89 GLY HA2 H 4.153 0.030 2 897 89 89 GLY HA3 H 4.115 0.030 2 898 89 89 GLY CA C 44.601 0.300 1 899 89 89 GLY N N 110.621 0.300 1 900 90 90 PRO HA H 4.484 0.030 1 901 90 90 PRO HB2 H 2.303 0.030 2 902 90 90 PRO HB3 H 1.985 0.030 2 903 90 90 PRO HD2 H 3.635 0.030 1 904 90 90 PRO HD3 H 3.635 0.030 1 905 90 90 PRO HG2 H 2.027 0.030 1 906 90 90 PRO HG3 H 2.027 0.030 1 907 90 90 PRO CA C 63.190 0.300 1 908 90 90 PRO CB C 32.186 0.300 1 909 90 90 PRO CD C 49.759 0.300 1 910 90 90 PRO CG C 27.101 0.300 1 stop_ save_