data_11222 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the first SH3 domain of human KIAA0769 protein ; _BMRB_accession_number 11222 _BMRB_flat_file_name bmr11222.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 Izumi K. . . 3 Yoshida M. . . 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" 434 "13C chemical shifts" 328 "15N chemical shifts" 74 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 first SH3 domain of human KIAA0769 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 Izumi K. . . 3 Yoshida M. . . 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 'first SH3 domain of human KIAA0769 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'first SH3 domain of human KIAA0769 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 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; GSSGSSGTLRNYPLTCKVVY SYKASQPDELTIEEHEVLEV IEDGDMEDWVKARNKVGQVG YVPEKYLQFPTSSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 LEU 10 ARG 11 ASN 12 TYR 13 PRO 14 LEU 15 THR 16 CYS 17 LYS 18 VAL 19 VAL 20 TYR 21 SER 22 TYR 23 LYS 24 ALA 25 SER 26 GLN 27 PRO 28 ASP 29 GLU 30 LEU 31 THR 32 ILE 33 GLU 34 GLU 35 HIS 36 GLU 37 VAL 38 LEU 39 GLU 40 VAL 41 ILE 42 GLU 43 ASP 44 GLY 45 ASP 46 MET 47 GLU 48 ASP 49 TRP 50 VAL 51 LYS 52 ALA 53 ARG 54 ASN 55 LYS 56 VAL 57 GLY 58 GLN 59 VAL 60 GLY 61 TYR 62 VAL 63 PRO 64 GLU 65 LYS 66 TYR 67 LEU 68 GLN 69 PHE 70 PRO 71 THR 72 SER 73 SER 74 GLY 75 PRO 76 SER 77 SER 78 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2DL5 "Solution Structure Of The First Sh3 Domain Of Human Kiaa0769 Protein" 100.00 78 100.00 100.00 8.16e-49 REF XP_008148265 "PREDICTED: FCH and double SH3 domains protein 2 [Eptesicus fuscus]" 92.31 962 97.22 97.22 4.97e-39 REF XP_009966856 "PREDICTED: FCH and double SH3 domains protein 2-like, partial [Tyto alba]" 64.10 259 98.00 98.00 3.99e-25 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 P050725-11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.18mM 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 1.18 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_Delta _Saveframe_category software _Name Delta _Version 4.3 loop_ _Vendor _Address _Electronic_address JEOL . . 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 JEOL _Model ECA _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 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 $Delta $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 'first SH3 domain of human KIAA0769 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 6 6 SER HA H 4.394 0.030 1 2 6 6 SER HB2 H 3.799 0.030 1 3 6 6 SER HB3 H 3.799 0.030 1 4 6 6 SER C C 172.424 0.300 1 5 6 6 SER CA C 55.944 0.300 1 6 6 6 SER CB C 61.193 0.300 1 7 7 7 GLY H H 8.301 0.030 1 8 7 7 GLY HA2 H 3.913 0.030 1 9 7 7 GLY HA3 H 3.913 0.030 1 10 7 7 GLY C C 171.592 0.300 1 11 7 7 GLY CA C 42.682 0.300 1 12 7 7 GLY N N 110.690 0.300 1 13 8 8 THR H H 7.976 0.030 1 14 8 8 THR HA H 4.196 0.030 1 15 8 8 THR HB H 4.020 0.030 1 16 8 8 THR HG2 H 1.053 0.030 1 17 8 8 THR C C 171.748 0.300 1 18 8 8 THR CA C 59.296 0.300 1 19 8 8 THR CB C 67.301 0.300 1 20 8 8 THR CG2 C 18.943 0.300 1 21 8 8 THR N N 114.289 0.300 1 22 9 9 LEU H H 8.244 0.030 1 23 9 9 LEU HA H 4.213 0.030 1 24 9 9 LEU HB2 H 1.514 0.030 2 25 9 9 LEU HB3 H 1.449 0.030 2 26 9 9 LEU HD1 H 0.801 0.030 1 27 9 9 LEU HD2 H 0.745 0.030 1 28 9 9 LEU HG H 1.471 0.030 1 29 9 9 LEU C C 174.320 0.300 1 30 9 9 LEU CA C 52.581 0.300 1 31 9 9 LEU CB C 39.506 0.300 1 32 9 9 LEU CD1 C 22.124 0.300 2 33 9 9 LEU CD2 C 20.987 0.300 2 34 9 9 LEU CG C 24.326 0.300 1 35 9 9 LEU N N 124.884 0.300 1 36 10 10 ARG H H 7.983 0.030 1 37 10 10 ARG HA H 3.960 0.030 1 38 10 10 ARG HB2 H 1.058 0.030 2 39 10 10 ARG HB3 H 0.940 0.030 2 40 10 10 ARG HD2 H 2.767 0.030 2 41 10 10 ARG HD3 H 2.655 0.030 2 42 10 10 ARG HE H 6.756 0.030 1 43 10 10 ARG HG2 H 1.259 0.030 2 44 10 10 ARG HG3 H 1.127 0.030 2 45 10 10 ARG C C 171.815 0.300 1 46 10 10 ARG CA C 52.900 0.300 1 47 10 10 ARG CB C 28.640 0.300 1 48 10 10 ARG CD C 40.801 0.300 1 49 10 10 ARG CG C 24.823 0.300 1 50 10 10 ARG N N 121.327 0.300 1 51 10 10 ARG NE N 83.927 0.300 1 52 11 11 ASN H H 8.060 0.030 1 53 11 11 ASN HA H 4.609 0.030 1 54 11 11 ASN HB2 H 2.605 0.030 2 55 11 11 ASN HB3 H 2.420 0.030 2 56 11 11 ASN HD21 H 7.358 0.030 2 57 11 11 ASN HD22 H 6.699 0.030 2 58 11 11 ASN C C 170.538 0.300 1 59 11 11 ASN CA C 49.182 0.300 1 60 11 11 ASN CB C 36.116 0.300 1 61 11 11 ASN N N 120.814 0.300 1 62 11 11 ASN ND2 N 112.689 0.300 1 63 12 12 TYR H H 7.654 0.030 1 64 12 12 TYR HA H 4.291 0.030 1 65 12 12 TYR HB2 H 2.469 0.030 2 66 12 12 TYR HB3 H 2.980 0.030 2 67 12 12 TYR HD1 H 6.919 0.030 1 68 12 12 TYR HD2 H 6.919 0.030 1 69 12 12 TYR HE1 H 6.543 0.030 1 70 12 12 TYR HE2 H 6.543 0.030 1 71 12 12 TYR C C 171.865 0.300 1 72 12 12 TYR CA C 53.975 0.300 1 73 12 12 TYR CB C 35.842 0.300 1 74 12 12 TYR CD1 C 129.795 0.300 1 75 12 12 TYR CD2 C 129.795 0.300 1 76 12 12 TYR CE1 C 115.476 0.300 1 77 12 12 TYR CE2 C 115.476 0.300 1 78 12 12 TYR N N 120.318 0.300 1 79 13 13 PRO HA H 5.264 0.030 1 80 13 13 PRO HB2 H 2.244 0.030 2 81 13 13 PRO HB3 H 2.062 0.030 2 82 13 13 PRO HD2 H 3.607 0.030 2 83 13 13 PRO HD3 H 3.472 0.030 2 84 13 13 PRO HG2 H 1.876 0.030 1 85 13 13 PRO HG3 H 1.876 0.030 1 86 13 13 PRO C C 172.915 0.300 1 87 13 13 PRO CA C 59.554 0.300 1 88 13 13 PRO CB C 32.888 0.300 1 89 13 13 PRO CD C 48.123 0.300 1 90 13 13 PRO CG C 22.141 0.300 1 91 14 14 LEU H H 8.553 0.030 1 92 14 14 LEU HA H 4.865 0.030 1 93 14 14 LEU HB2 H 1.590 0.030 2 94 14 14 LEU HB3 H 1.516 0.030 2 95 14 14 LEU HD1 H 0.879 0.030 1 96 14 14 LEU HD2 H 0.828 0.030 1 97 14 14 LEU HG H 1.643 0.030 1 98 14 14 LEU C C 173.077 0.300 1 99 14 14 LEU CA C 51.120 0.300 1 100 14 14 LEU CB C 43.755 0.300 1 101 14 14 LEU CD1 C 22.380 0.300 2 102 14 14 LEU CD2 C 23.951 0.300 2 103 14 14 LEU CG C 24.307 0.300 1 104 14 14 LEU N N 119.892 0.300 1 105 15 15 THR H H 8.752 0.030 1 106 15 15 THR HA H 4.838 0.030 1 107 15 15 THR HB H 3.930 0.030 1 108 15 15 THR HG2 H 1.070 0.030 1 109 15 15 THR C C 171.592 0.300 1 110 15 15 THR CA C 60.358 0.300 1 111 15 15 THR CB C 66.675 0.300 1 112 15 15 THR CG2 C 19.604 0.300 1 113 15 15 THR N N 121.224 0.300 1 114 16 16 CYS H H 8.894 0.030 1 115 16 16 CYS HA H 4.786 0.030 1 116 16 16 CYS HB2 H 2.102 0.030 2 117 16 16 CYS HB3 H 2.233 0.030 2 118 16 16 CYS C C 169.369 0.300 1 119 16 16 CYS CA C 54.334 0.300 1 120 16 16 CYS CB C 29.715 0.300 1 121 16 16 CYS N N 121.822 0.300 1 122 17 17 LYS H H 7.665 0.030 1 123 17 17 LYS HA H 4.985 0.030 1 124 17 17 LYS HB2 H 1.545 0.030 1 125 17 17 LYS HB3 H 1.545 0.030 1 126 17 17 LYS HD2 H 1.546 0.030 1 127 17 17 LYS HD3 H 1.546 0.030 1 128 17 17 LYS HE2 H 2.818 0.030 1 129 17 17 LYS HE3 H 2.818 0.030 1 130 17 17 LYS HG2 H 1.241 0.030 1 131 17 17 LYS HG3 H 1.241 0.030 1 132 17 17 LYS C C 172.888 0.300 1 133 17 17 LYS CA C 51.783 0.300 1 134 17 17 LYS CB C 32.803 0.300 1 135 17 17 LYS CD C 26.706 0.300 1 136 17 17 LYS CE C 39.205 0.300 1 137 17 17 LYS CG C 22.393 0.300 1 138 17 17 LYS N N 119.710 0.300 1 139 18 18 VAL H H 8.884 0.030 1 140 18 18 VAL HA H 3.981 0.030 1 141 18 18 VAL HB H 2.149 0.030 1 142 18 18 VAL HG1 H 0.764 0.030 1 143 18 18 VAL HG2 H 0.606 0.030 1 144 18 18 VAL C C 175.027 0.300 1 145 18 18 VAL CA C 60.755 0.300 1 146 18 18 VAL CB C 29.308 0.300 1 147 18 18 VAL CG1 C 20.893 0.300 2 148 18 18 VAL CG2 C 21.186 0.300 2 149 18 18 VAL N N 124.847 0.300 1 150 19 19 VAL H H 8.937 0.030 1 151 19 19 VAL HA H 4.020 0.030 1 152 19 19 VAL HB H 1.764 0.030 1 153 19 19 VAL HG1 H 0.422 0.030 1 154 19 19 VAL HG2 H 0.572 0.030 1 155 19 19 VAL C C 171.712 0.300 1 156 19 19 VAL CA C 59.758 0.300 1 157 19 19 VAL CB C 30.037 0.300 1 158 19 19 VAL CG1 C 18.982 0.300 2 159 19 19 VAL CG2 C 17.557 0.300 2 160 19 19 VAL N N 126.124 0.300 1 161 20 20 TYR H H 7.039 0.030 1 162 20 20 TYR HA H 4.474 0.030 1 163 20 20 TYR HB2 H 2.134 0.030 2 164 20 20 TYR HB3 H 2.415 0.030 2 165 20 20 TYR HD1 H 6.627 0.030 1 166 20 20 TYR HD2 H 6.627 0.030 1 167 20 20 TYR HE1 H 6.622 0.030 1 168 20 20 TYR HE2 H 6.622 0.030 1 169 20 20 TYR C C 169.937 0.300 1 170 20 20 TYR CA C 53.828 0.300 1 171 20 20 TYR CB C 38.949 0.300 1 172 20 20 TYR CD1 C 130.968 0.300 1 173 20 20 TYR CD2 C 130.968 0.300 1 174 20 20 TYR CE1 C 115.226 0.300 1 175 20 20 TYR CE2 C 115.226 0.300 1 176 20 20 TYR N N 119.870 0.300 1 177 21 21 SER H H 8.042 0.030 1 178 21 21 SER HA H 4.074 0.030 1 179 21 21 SER HB2 H 3.702 0.030 2 180 21 21 SER HB3 H 3.928 0.030 2 181 21 21 SER C C 170.120 0.300 1 182 21 21 SER CA C 56.188 0.300 1 183 21 21 SER CB C 61.068 0.300 1 184 21 21 SER N N 116.309 0.300 1 185 22 22 TYR H H 8.264 0.030 1 186 22 22 TYR HA H 4.509 0.030 1 187 22 22 TYR HB2 H 2.883 0.030 2 188 22 22 TYR HB3 H 2.639 0.030 2 189 22 22 TYR HD1 H 7.171 0.030 1 190 22 22 TYR HD2 H 7.171 0.030 1 191 22 22 TYR HE1 H 6.954 0.030 1 192 22 22 TYR HE2 H 6.954 0.030 1 193 22 22 TYR C C 169.744 0.300 1 194 22 22 TYR CA C 55.820 0.300 1 195 22 22 TYR CB C 38.895 0.300 1 196 22 22 TYR CD1 C 130.401 0.300 1 197 22 22 TYR CD2 C 130.401 0.300 1 198 22 22 TYR CE1 C 115.497 0.300 1 199 22 22 TYR CE2 C 115.497 0.300 1 200 22 22 TYR N N 122.199 0.300 1 201 23 23 LYS H H 7.490 0.030 1 202 23 23 LYS HA H 4.296 0.030 1 203 23 23 LYS HB2 H 1.407 0.030 1 204 23 23 LYS HB3 H 1.407 0.030 1 205 23 23 LYS HD2 H 1.506 0.030 1 206 23 23 LYS HD3 H 1.506 0.030 1 207 23 23 LYS HE2 H 2.847 0.030 1 208 23 23 LYS HE3 H 2.847 0.030 1 209 23 23 LYS HG2 H 1.242 0.030 2 210 23 23 LYS HG3 H 1.184 0.030 2 211 23 23 LYS C C 171.282 0.300 1 212 23 23 LYS CA C 51.456 0.300 1 213 23 23 LYS CB C 30.421 0.300 1 214 23 23 LYS CD C 26.418 0.300 1 215 23 23 LYS CE C 39.493 0.300 1 216 23 23 LYS CG C 21.967 0.300 1 217 23 23 LYS N N 128.244 0.300 1 218 24 24 ALA H H 8.135 0.030 1 219 24 24 ALA HA H 4.051 0.030 1 220 24 24 ALA HB H 1.223 0.030 1 221 24 24 ALA C C 176.240 0.300 1 222 24 24 ALA CA C 50.877 0.300 1 223 24 24 ALA CB C 17.767 0.300 1 224 24 24 ALA N N 126.329 0.300 1 225 25 25 SER H H 9.045 0.030 1 226 25 25 SER HA H 4.489 0.030 1 227 25 25 SER HB2 H 4.007 0.030 2 228 25 25 SER HB3 H 3.901 0.030 2 229 25 25 SER C C 170.849 0.300 1 230 25 25 SER CA C 55.813 0.300 1 231 25 25 SER CB C 62.497 0.300 1 232 25 25 SER N N 117.142 0.300 1 233 26 26 GLN H H 7.275 0.030 1 234 26 26 GLN HA H 4.714 0.030 1 235 26 26 GLN HB2 H 2.214 0.030 2 236 26 26 GLN HB3 H 1.628 0.030 2 237 26 26 GLN HE21 H 6.571 0.030 2 238 26 26 GLN HE22 H 7.585 0.030 2 239 26 26 GLN HG2 H 2.189 0.030 1 240 26 26 GLN HG3 H 2.189 0.030 1 241 26 26 GLN C C 172.829 0.300 1 242 26 26 GLN CA C 50.298 0.300 1 243 26 26 GLN CB C 27.747 0.300 1 244 26 26 GLN CG C 30.190 0.300 1 245 26 26 GLN N N 118.359 0.300 1 246 26 26 GLN NE2 N 112.517 0.300 1 247 27 27 PRO HA H 4.326 0.030 1 248 27 27 PRO HB2 H 1.886 0.030 2 249 27 27 PRO HB3 H 2.312 0.030 2 250 27 27 PRO HD2 H 3.702 0.030 1 251 27 27 PRO HD3 H 3.702 0.030 1 252 27 27 PRO HG2 H 1.894 0.030 2 253 27 27 PRO HG3 H 1.983 0.030 2 254 27 27 PRO C C 173.657 0.300 1 255 27 27 PRO CA C 62.345 0.300 1 256 27 27 PRO CB C 29.553 0.300 1 257 27 27 PRO CD C 48.327 0.300 1 258 27 27 PRO CG C 24.762 0.300 1 259 28 28 ASP H H 8.024 0.030 1 260 28 28 ASP HA H 4.671 0.030 1 261 28 28 ASP HB2 H 2.680 0.030 2 262 28 28 ASP HB3 H 2.890 0.030 2 263 28 28 ASP C C 173.280 0.300 1 264 28 28 ASP CA C 50.924 0.300 1 265 28 28 ASP CB C 37.206 0.300 1 266 28 28 ASP N N 113.562 0.300 1 267 29 29 GLU H H 7.495 0.030 1 268 29 29 GLU HA H 5.207 0.030 1 269 29 29 GLU HB2 H 2.224 0.030 2 270 29 29 GLU HB3 H 2.502 0.030 2 271 29 29 GLU HG2 H 2.298 0.030 2 272 29 29 GLU HG3 H 2.238 0.030 2 273 29 29 GLU C C 173.035 0.300 1 274 29 29 GLU CA C 52.438 0.300 1 275 29 29 GLU CB C 30.374 0.300 1 276 29 29 GLU CG C 33.983 0.300 1 277 29 29 GLU N N 118.813 0.300 1 278 30 30 LEU H H 7.716 0.030 1 279 30 30 LEU HA H 4.536 0.030 1 280 30 30 LEU HB2 H 0.968 0.030 2 281 30 30 LEU HB3 H 1.349 0.030 2 282 30 30 LEU HD1 H 0.599 0.030 1 283 30 30 LEU HD2 H 0.492 0.030 1 284 30 30 LEU HG H 1.193 0.030 1 285 30 30 LEU C C 172.724 0.300 1 286 30 30 LEU CA C 50.822 0.300 1 287 30 30 LEU CB C 42.043 0.300 1 288 30 30 LEU CD1 C 21.920 0.300 2 289 30 30 LEU CD2 C 21.208 0.300 2 290 30 30 LEU CG C 23.779 0.300 1 291 30 30 LEU N N 120.472 0.300 1 292 31 31 THR H H 7.747 0.030 1 293 31 31 THR HA H 4.868 0.030 1 294 31 31 THR HB H 3.992 0.030 1 295 31 31 THR HG2 H 1.244 0.030 1 296 31 31 THR C C 172.453 0.300 1 297 31 31 THR CA C 60.086 0.300 1 298 31 31 THR CB C 67.119 0.300 1 299 31 31 THR CG2 C 19.940 0.300 1 300 31 31 THR N N 119.470 0.300 1 301 32 32 ILE H H 9.236 0.030 1 302 32 32 ILE HA H 5.063 0.030 1 303 32 32 ILE HB H 1.909 0.030 1 304 32 32 ILE HD1 H 0.851 0.030 1 305 32 32 ILE HG12 H 1.673 0.030 2 306 32 32 ILE HG13 H 1.539 0.030 2 307 32 32 ILE HG2 H 0.788 0.030 1 308 32 32 ILE C C 172.520 0.300 1 309 32 32 ILE CA C 56.521 0.300 1 310 32 32 ILE CB C 39.099 0.300 1 311 32 32 ILE CD1 C 10.348 0.300 1 312 32 32 ILE CG1 C 22.972 0.300 1 313 32 32 ILE CG2 C 16.703 0.300 1 314 32 32 ILE N N 121.560 0.300 1 315 33 33 GLU H H 9.180 0.030 1 316 33 33 GLU HA H 4.707 0.030 1 317 33 33 GLU HB2 H 1.846 0.030 2 318 33 33 GLU HB3 H 1.726 0.030 2 319 33 33 GLU HG2 H 2.147 0.030 1 320 33 33 GLU HG3 H 2.147 0.030 1 321 33 33 GLU C C 172.079 0.300 1 322 33 33 GLU CA C 50.845 0.300 1 323 33 33 GLU CB C 30.754 0.300 1 324 33 33 GLU CG C 33.480 0.300 1 325 33 33 GLU N N 123.576 0.300 1 326 34 34 GLU H H 8.100 0.030 1 327 34 34 GLU HA H 2.978 0.030 1 328 34 34 GLU HB2 H 1.422 0.030 1 329 34 34 GLU HB3 H 1.422 0.030 1 330 34 34 GLU HG2 H 1.712 0.030 2 331 34 34 GLU HG3 H 1.081 0.030 2 332 34 34 GLU C C 173.503 0.300 1 333 34 34 GLU CA C 56.047 0.300 1 334 34 34 GLU CB C 26.846 0.300 1 335 34 34 GLU CG C 32.106 0.300 1 336 34 34 GLU N N 122.498 0.300 1 337 35 35 HIS H H 8.303 0.030 1 338 35 35 HIS HA H 4.067 0.030 1 339 35 35 HIS HB2 H 3.116 0.030 2 340 35 35 HIS HB3 H 3.630 0.030 2 341 35 35 HIS HD2 H 6.847 0.030 1 342 35 35 HIS HE1 H 7.754 0.030 1 343 35 35 HIS C C 172.232 0.300 1 344 35 35 HIS CA C 56.212 0.300 1 345 35 35 HIS CB C 26.086 0.300 1 346 35 35 HIS CD2 C 116.414 0.300 1 347 35 35 HIS CE1 C 136.003 0.300 1 348 35 35 HIS N N 115.889 0.300 1 349 36 36 GLU H H 8.246 0.030 1 350 36 36 GLU HA H 4.203 0.030 1 351 36 36 GLU HB2 H 2.003 0.030 2 352 36 36 GLU HB3 H 2.242 0.030 2 353 36 36 GLU HG2 H 2.215 0.030 1 354 36 36 GLU HG3 H 2.215 0.030 1 355 36 36 GLU C C 171.380 0.300 1 356 36 36 GLU CA C 54.831 0.300 1 357 36 36 GLU CB C 28.792 0.300 1 358 36 36 GLU CG C 34.126 0.300 1 359 36 36 GLU N N 122.851 0.300 1 360 37 37 VAL H H 8.230 0.030 1 361 37 37 VAL HA H 4.674 0.030 1 362 37 37 VAL HB H 1.815 0.030 1 363 37 37 VAL HG1 H 0.885 0.030 1 364 37 37 VAL HG2 H 0.814 0.030 1 365 37 37 VAL C C 173.486 0.300 1 366 37 37 VAL CA C 59.061 0.300 1 367 37 37 VAL CB C 30.455 0.300 1 368 37 37 VAL CG1 C 18.826 0.300 2 369 37 37 VAL CG2 C 19.077 0.300 2 370 37 37 VAL N N 122.524 0.300 1 371 38 38 LEU H H 8.665 0.030 1 372 38 38 LEU HA H 4.797 0.030 1 373 38 38 LEU HB2 H 1.357 0.030 2 374 38 38 LEU HB3 H 1.289 0.030 2 375 38 38 LEU HD1 H 0.524 0.030 1 376 38 38 LEU HD2 H 0.634 0.030 1 377 38 38 LEU HG H 1.341 0.030 1 378 38 38 LEU C C 172.322 0.300 1 379 38 38 LEU CA C 50.198 0.300 1 380 38 38 LEU CB C 43.359 0.300 1 381 38 38 LEU CD1 C 23.331 0.300 2 382 38 38 LEU CD2 C 21.995 0.300 2 383 38 38 LEU CG C 23.934 0.300 1 384 38 38 LEU N N 126.268 0.300 1 385 39 39 GLU H H 8.034 0.030 1 386 39 39 GLU HA H 4.953 0.030 1 387 39 39 GLU HB2 H 1.803 0.030 1 388 39 39 GLU HB3 H 1.803 0.030 1 389 39 39 GLU HG2 H 2.064 0.030 2 390 39 39 GLU HG3 H 1.922 0.030 2 391 39 39 GLU C C 173.086 0.300 1 392 39 39 GLU CA C 52.145 0.300 1 393 39 39 GLU CB C 29.525 0.300 1 394 39 39 GLU CG C 34.155 0.300 1 395 39 39 GLU N N 119.195 0.300 1 396 40 40 VAL H H 9.420 0.030 1 397 40 40 VAL HA H 4.185 0.030 1 398 40 40 VAL HB H 2.035 0.030 1 399 40 40 VAL HG1 H 0.783 0.030 1 400 40 40 VAL HG2 H 0.848 0.030 1 401 40 40 VAL C C 173.803 0.300 1 402 40 40 VAL CA C 60.667 0.300 1 403 40 40 VAL CB C 29.254 0.300 1 404 40 40 VAL CG1 C 21.215 0.300 2 405 40 40 VAL CG2 C 20.278 0.300 2 406 40 40 VAL N N 126.131 0.300 1 407 41 41 ILE H H 8.451 0.030 1 408 41 41 ILE HA H 4.222 0.030 1 409 41 41 ILE HB H 1.733 0.030 1 410 41 41 ILE HD1 H 0.610 0.030 1 411 41 41 ILE HG12 H 1.081 0.030 2 412 41 41 ILE HG13 H 0.622 0.030 2 413 41 41 ILE HG2 H 0.705 0.030 1 414 41 41 ILE C C 172.364 0.300 1 415 41 41 ILE CA C 59.521 0.300 1 416 41 41 ILE CB C 37.722 0.300 1 417 41 41 ILE CD1 C 11.229 0.300 1 418 41 41 ILE CG1 C 23.242 0.300 1 419 41 41 ILE CG2 C 15.564 0.300 1 420 41 41 ILE N N 119.072 0.300 1 421 42 42 GLU H H 7.175 0.030 1 422 42 42 GLU HA H 3.693 0.030 1 423 42 42 GLU HB2 H 2.018 0.030 2 424 42 42 GLU HB3 H 1.734 0.030 2 425 42 42 GLU HG2 H 2.168 0.030 2 426 42 42 GLU HG3 H 2.010 0.030 2 427 42 42 GLU C C 171.190 0.300 1 428 42 42 GLU CA C 52.742 0.300 1 429 42 42 GLU CB C 31.068 0.300 1 430 42 42 GLU CG C 33.841 0.300 1 431 42 42 GLU N N 117.522 0.300 1 432 43 43 ASP H H 8.460 0.030 1 433 43 43 ASP HA H 4.735 0.030 1 434 43 43 ASP HB2 H 2.904 0.030 2 435 43 43 ASP HB3 H 2.654 0.030 2 436 43 43 ASP C C 174.575 0.300 1 437 43 43 ASP CA C 53.064 0.300 1 438 43 43 ASP CB C 39.262 0.300 1 439 43 43 ASP N N 120.359 0.300 1 440 44 44 GLY H H 8.275 0.030 1 441 44 44 GLY HA2 H 4.061 0.030 2 442 44 44 GLY HA3 H 3.728 0.030 2 443 44 44 GLY C C 170.432 0.300 1 444 44 44 GLY CA C 42.011 0.300 1 445 44 44 GLY N N 106.756 0.300 1 446 45 45 ASP H H 7.824 0.030 1 447 45 45 ASP HA H 4.436 0.030 1 448 45 45 ASP HB2 H 2.478 0.030 2 449 45 45 ASP HB3 H 2.391 0.030 2 450 45 45 ASP C C 172.838 0.300 1 451 45 45 ASP CA C 52.185 0.300 1 452 45 45 ASP CB C 37.952 0.300 1 453 45 45 ASP N N 118.443 0.300 1 454 46 46 MET H H 7.588 0.030 1 455 46 46 MET HA H 4.413 0.030 1 456 46 46 MET HB2 H 1.575 0.030 2 457 46 46 MET HB3 H 1.773 0.030 2 458 46 46 MET HE H 1.329 0.030 1 459 46 46 MET HG2 H 2.106 0.030 1 460 46 46 MET HG3 H 2.106 0.030 1 461 46 46 MET C C 172.667 0.300 1 462 46 46 MET CA C 51.571 0.300 1 463 46 46 MET CB C 32.179 0.300 1 464 46 46 MET CE C 13.449 0.300 1 465 46 46 MET CG C 28.602 0.300 1 466 46 46 MET N N 117.554 0.300 1 467 47 47 GLU H H 8.548 0.030 1 468 47 47 GLU HA H 4.027 0.030 1 469 47 47 GLU HB2 H 1.878 0.030 1 470 47 47 GLU HB3 H 1.878 0.030 1 471 47 47 GLU HG2 H 2.214 0.030 1 472 47 47 GLU HG3 H 2.214 0.030 1 473 47 47 GLU C C 174.045 0.300 1 474 47 47 GLU CA C 55.675 0.300 1 475 47 47 GLU CB C 27.131 0.300 1 476 47 47 GLU CG C 33.597 0.300 1 477 47 47 GLU N N 123.563 0.300 1 478 48 48 ASP H H 8.787 0.030 1 479 48 48 ASP HA H 4.277 0.030 1 480 48 48 ASP HB2 H 2.650 0.030 2 481 48 48 ASP HB3 H 3.085 0.030 2 482 48 48 ASP C C 172.809 0.300 1 483 48 48 ASP CA C 54.105 0.300 1 484 48 48 ASP CB C 36.412 0.300 1 485 48 48 ASP N N 115.468 0.300 1 486 49 49 TRP H H 7.996 0.030 1 487 49 49 TRP HA H 5.148 0.030 1 488 49 49 TRP HB2 H 3.016 0.030 2 489 49 49 TRP HB3 H 2.813 0.030 2 490 49 49 TRP HD1 H 7.312 0.030 1 491 49 49 TRP HE1 H 10.075 0.030 1 492 49 49 TRP HE3 H 7.104 0.030 1 493 49 49 TRP HH2 H 7.087 0.030 1 494 49 49 TRP HZ2 H 7.232 0.030 1 495 49 49 TRP HZ3 H 6.652 0.030 1 496 49 49 TRP C C 172.449 0.300 1 497 49 49 TRP CA C 54.336 0.300 1 498 49 49 TRP CB C 29.625 0.300 1 499 49 49 TRP CD1 C 125.331 0.300 1 500 49 49 TRP CE3 C 117.180 0.300 1 501 49 49 TRP CH2 C 122.361 0.300 1 502 49 49 TRP CZ2 C 111.539 0.300 1 503 49 49 TRP CZ3 C 117.775 0.300 1 504 49 49 TRP N N 121.307 0.300 1 505 49 49 TRP NE1 N 130.109 0.300 1 506 50 50 VAL H H 9.015 0.030 1 507 50 50 VAL HA H 5.048 0.030 1 508 50 50 VAL HB H 2.302 0.030 1 509 50 50 VAL HG1 H 1.075 0.030 1 510 50 50 VAL HG2 H 0.731 0.030 1 511 50 50 VAL C C 171.203 0.300 1 512 50 50 VAL CA C 56.745 0.300 1 513 50 50 VAL CB C 32.737 0.300 1 514 50 50 VAL CG1 C 20.462 0.300 2 515 50 50 VAL CG2 C 17.150 0.300 2 516 50 50 VAL N N 112.263 0.300 1 517 51 51 LYS H H 8.422 0.030 1 518 51 51 LYS HA H 4.391 0.030 1 519 51 51 LYS HB2 H 1.446 0.030 2 520 51 51 LYS HB3 H 1.259 0.030 2 521 51 51 LYS HD2 H 1.160 0.030 2 522 51 51 LYS HD3 H 1.263 0.030 2 523 51 51 LYS HE2 H 2.344 0.030 2 524 51 51 LYS HE3 H 2.488 0.030 2 525 51 51 LYS HG2 H 0.855 0.030 2 526 51 51 LYS HG3 H 0.462 0.030 2 527 51 51 LYS C C 171.540 0.300 1 528 51 51 LYS CA C 53.529 0.300 1 529 51 51 LYS CB C 31.834 0.300 1 530 51 51 LYS CD C 26.399 0.300 1 531 51 51 LYS CE C 38.976 0.300 1 532 51 51 LYS CG C 22.869 0.300 1 533 51 51 LYS N N 122.553 0.300 1 534 52 52 ALA H H 9.123 0.030 1 535 52 52 ALA HA H 5.334 0.030 1 536 52 52 ALA HB H 1.139 0.030 1 537 52 52 ALA C C 170.671 0.300 1 538 52 52 ALA CA C 47.376 0.300 1 539 52 52 ALA CB C 22.740 0.300 1 540 52 52 ALA N N 129.751 0.300 1 541 53 53 ARG H H 9.080 0.030 1 542 53 53 ARG HA H 5.473 0.030 1 543 53 53 ARG HB2 H 1.724 0.030 2 544 53 53 ARG HB3 H 1.337 0.030 2 545 53 53 ARG HD2 H 3.111 0.030 2 546 53 53 ARG HD3 H 3.008 0.030 2 547 53 53 ARG HE H 6.928 0.030 1 548 53 53 ARG HG2 H 1.248 0.030 2 549 53 53 ARG HG3 H 1.782 0.030 2 550 53 53 ARG C C 174.014 0.300 1 551 53 53 ARG CA C 51.087 0.300 1 552 53 53 ARG CB C 32.235 0.300 1 553 53 53 ARG CD C 41.102 0.300 1 554 53 53 ARG CG C 24.225 0.300 1 555 53 53 ARG N N 118.549 0.300 1 556 53 53 ARG NE N 83.637 0.300 1 557 54 54 ASN H H 8.561 0.030 1 558 54 54 ASN HA H 4.929 0.030 1 559 54 54 ASN HB2 H 3.601 0.030 2 560 54 54 ASN HB3 H 2.721 0.030 2 561 54 54 ASN HD21 H 7.085 0.030 2 562 54 54 ASN HD22 H 9.030 0.030 2 563 54 54 ASN C C 175.728 0.300 1 564 54 54 ASN CA C 48.229 0.300 1 565 54 54 ASN CB C 37.383 0.300 1 566 54 54 ASN N N 125.053 0.300 1 567 54 54 ASN ND2 N 112.914 0.300 1 568 55 55 LYS H H 9.044 0.030 1 569 55 55 LYS HA H 4.069 0.030 1 570 55 55 LYS HB2 H 1.956 0.030 2 571 55 55 LYS HB3 H 1.874 0.030 2 572 55 55 LYS HD2 H 1.669 0.030 1 573 55 55 LYS HD3 H 1.669 0.030 1 574 55 55 LYS HE2 H 2.940 0.030 1 575 55 55 LYS HE3 H 2.940 0.030 1 576 55 55 LYS HG2 H 1.537 0.030 2 577 55 55 LYS HG3 H 1.390 0.030 2 578 55 55 LYS C C 175.502 0.300 1 579 55 55 LYS CA C 56.261 0.300 1 580 55 55 LYS CB C 29.589 0.300 1 581 55 55 LYS CD C 26.672 0.300 1 582 55 55 LYS CE C 39.485 0.300 1 583 55 55 LYS CG C 22.016 0.300 1 584 55 55 LYS N N 117.636 0.300 1 585 56 56 VAL H H 7.223 0.030 1 586 56 56 VAL HA H 4.371 0.030 1 587 56 56 VAL HB H 2.375 0.030 1 588 56 56 VAL HG1 H 0.866 0.030 1 589 56 56 VAL HG2 H 0.833 0.030 1 590 56 56 VAL C C 173.879 0.300 1 591 56 56 VAL CA C 58.532 0.300 1 592 56 56 VAL CB C 28.590 0.300 1 593 56 56 VAL CG1 C 18.995 0.300 2 594 56 56 VAL CG2 C 17.376 0.300 2 595 56 56 VAL N N 111.693 0.300 1 596 57 57 GLY H H 8.019 0.030 1 597 57 57 GLY HA2 H 4.194 0.030 2 598 57 57 GLY HA3 H 3.380 0.030 2 599 57 57 GLY C C 172.239 0.300 1 600 57 57 GLY CA C 42.857 0.300 1 601 57 57 GLY N N 109.073 0.300 1 602 58 58 GLN H H 8.185 0.030 1 603 58 58 GLN HA H 4.163 0.030 1 604 58 58 GLN HB2 H 1.912 0.030 2 605 58 58 GLN HB3 H 1.815 0.030 2 606 58 58 GLN HE21 H 7.514 0.030 2 607 58 58 GLN HE22 H 6.728 0.030 2 608 58 58 GLN HG2 H 2.243 0.030 1 609 58 58 GLN HG3 H 2.243 0.030 1 610 58 58 GLN C C 171.868 0.300 1 611 58 58 GLN CA C 53.219 0.300 1 612 58 58 GLN CB C 26.500 0.300 1 613 58 58 GLN CG C 31.479 0.300 1 614 58 58 GLN N N 122.464 0.300 1 615 58 58 GLN NE2 N 112.152 0.300 1 616 59 59 VAL H H 8.051 0.030 1 617 59 59 VAL HA H 5.362 0.030 1 618 59 59 VAL HB H 1.665 0.030 1 619 59 59 VAL HG1 H 0.751 0.030 1 620 59 59 VAL HG2 H 0.640 0.030 1 621 59 59 VAL C C 174.183 0.300 1 622 59 59 VAL CA C 56.727 0.300 1 623 59 59 VAL CB C 32.220 0.300 1 624 59 59 VAL CG1 C 18.405 0.300 2 625 59 59 VAL CG2 C 18.697 0.300 2 626 59 59 VAL N N 120.380 0.300 1 627 60 60 GLY H H 8.713 0.030 1 628 60 60 GLY HA2 H 3.912 0.030 2 629 60 60 GLY HA3 H 3.593 0.030 2 630 60 60 GLY C C 168.369 0.300 1 631 60 60 GLY CA C 42.541 0.300 1 632 60 60 GLY N N 112.051 0.300 1 633 61 61 TYR H H 9.184 0.030 1 634 61 61 TYR HA H 5.540 0.030 1 635 61 61 TYR HB2 H 3.213 0.030 2 636 61 61 TYR HB3 H 2.556 0.030 2 637 61 61 TYR HD1 H 6.861 0.030 1 638 61 61 TYR HD2 H 6.861 0.030 1 639 61 61 TYR HE1 H 6.757 0.030 1 640 61 61 TYR HE2 H 6.757 0.030 1 641 61 61 TYR C C 174.236 0.300 1 642 61 61 TYR CA C 55.978 0.300 1 643 61 61 TYR CB C 37.865 0.300 1 644 61 61 TYR CD1 C 130.200 0.300 1 645 61 61 TYR CD2 C 130.200 0.300 1 646 61 61 TYR CE1 C 115.633 0.300 1 647 61 61 TYR CE2 C 115.633 0.300 1 648 61 61 TYR N N 119.449 0.300 1 649 62 62 VAL H H 9.366 0.030 1 650 62 62 VAL HA H 4.983 0.030 1 651 62 62 VAL HB H 1.778 0.030 1 652 62 62 VAL HG1 H 0.998 0.030 1 653 62 62 VAL HG2 H 0.619 0.030 1 654 62 62 VAL C C 170.094 0.300 1 655 62 62 VAL CA C 55.212 0.300 1 656 62 62 VAL CB C 31.991 0.300 1 657 62 62 VAL CG1 C 21.791 0.300 2 658 62 62 VAL CG2 C 18.209 0.300 2 659 62 62 VAL N N 113.750 0.300 1 660 63 63 PRO HA H 3.331 0.030 1 661 63 63 PRO HB2 H 0.685 0.030 1 662 63 63 PRO HB3 H 0.685 0.030 1 663 63 63 PRO HD2 H 2.824 0.030 2 664 63 63 PRO HD3 H 2.515 0.030 2 665 63 63 PRO HG2 H 0.409 0.030 2 666 63 63 PRO HG3 H -0.265 0.030 2 667 63 63 PRO C C 175.204 0.300 1 668 63 63 PRO CA C 58.612 0.300 1 669 63 63 PRO CB C 27.782 0.300 1 670 63 63 PRO CD C 47.809 0.300 1 671 63 63 PRO CG C 23.706 0.300 1 672 64 64 GLU H H 8.110 0.030 1 673 64 64 GLU HA H 3.610 0.030 1 674 64 64 GLU HB2 H 1.807 0.030 1 675 64 64 GLU HB3 H 1.807 0.030 1 676 64 64 GLU HG2 H 2.126 0.030 2 677 64 64 GLU HG3 H 2.066 0.030 2 678 64 64 GLU C C 175.706 0.300 1 679 64 64 GLU CA C 57.247 0.300 1 680 64 64 GLU CB C 27.725 0.300 1 681 64 64 GLU CG C 34.155 0.300 1 682 64 64 GLU N N 126.465 0.300 1 683 65 65 LYS H H 8.269 0.030 1 684 65 65 LYS HA H 4.162 0.030 1 685 65 65 LYS HB2 H 1.620 0.030 1 686 65 65 LYS HB3 H 1.620 0.030 1 687 65 65 LYS HD2 H 1.394 0.030 1 688 65 65 LYS HD3 H 1.394 0.030 1 689 65 65 LYS HE2 H 2.634 0.030 1 690 65 65 LYS HE3 H 2.634 0.030 1 691 65 65 LYS HG2 H 0.997 0.030 2 692 65 65 LYS HG3 H 0.851 0.030 2 693 65 65 LYS C C 174.127 0.300 1 694 65 65 LYS CA C 54.805 0.300 1 695 65 65 LYS CB C 28.691 0.300 1 696 65 65 LYS CD C 26.514 0.300 1 697 65 65 LYS CE C 39.283 0.300 1 698 65 65 LYS CG C 21.787 0.300 1 699 65 65 LYS N N 113.827 0.300 1 700 66 66 TYR H H 7.291 0.030 1 701 66 66 TYR HA H 4.726 0.030 1 702 66 66 TYR HB2 H 3.811 0.030 2 703 66 66 TYR HB3 H 2.717 0.030 2 704 66 66 TYR HD1 H 6.714 0.030 1 705 66 66 TYR HD2 H 6.714 0.030 1 706 66 66 TYR HE1 H 6.556 0.030 1 707 66 66 TYR HE2 H 6.556 0.030 1 708 66 66 TYR C C 171.313 0.300 1 709 66 66 TYR CA C 53.302 0.300 1 710 66 66 TYR CB C 33.232 0.300 1 711 66 66 TYR CD1 C 128.989 0.300 1 712 66 66 TYR CD2 C 128.989 0.300 1 713 66 66 TYR CE1 C 115.394 0.300 1 714 66 66 TYR CE2 C 115.394 0.300 1 715 66 66 TYR N N 119.567 0.300 1 716 67 67 LEU H H 7.604 0.030 1 717 67 67 LEU HA H 4.836 0.030 1 718 67 67 LEU HB2 H 0.627 0.030 2 719 67 67 LEU HB3 H 1.736 0.030 2 720 67 67 LEU HD1 H 0.471 0.030 1 721 67 67 LEU HD2 H 0.432 0.030 1 722 67 67 LEU HG H 1.537 0.030 1 723 67 67 LEU C C 172.926 0.300 1 724 67 67 LEU CA C 50.662 0.300 1 725 67 67 LEU CB C 42.179 0.300 1 726 67 67 LEU CD1 C 23.019 0.300 2 727 67 67 LEU CD2 C 21.655 0.300 2 728 67 67 LEU CG C 24.287 0.300 1 729 67 67 LEU N N 119.642 0.300 1 730 68 68 GLN H H 9.012 0.030 1 731 68 68 GLN HA H 4.672 0.030 1 732 68 68 GLN HB2 H 1.882 0.030 2 733 68 68 GLN HB3 H 1.715 0.030 2 734 68 68 GLN HE21 H 7.580 0.030 2 735 68 68 GLN HE22 H 6.749 0.030 2 736 68 68 GLN HG2 H 2.186 0.030 2 737 68 68 GLN HG3 H 2.029 0.030 2 738 68 68 GLN C C 173.201 0.300 1 739 68 68 GLN CA C 51.717 0.300 1 740 68 68 GLN CB C 28.103 0.300 1 741 68 68 GLN CG C 31.555 0.300 1 742 68 68 GLN N N 120.859 0.300 1 743 68 68 GLN NE2 N 112.506 0.300 1 744 69 69 PHE H H 9.084 0.030 1 745 69 69 PHE HA H 4.831 0.030 1 746 69 69 PHE HB2 H 3.022 0.030 2 747 69 69 PHE HB3 H 2.864 0.030 2 748 69 69 PHE HD1 H 7.196 0.030 1 749 69 69 PHE HD2 H 7.196 0.030 1 750 69 69 PHE HE1 H 7.187 0.030 1 751 69 69 PHE HE2 H 7.187 0.030 1 752 69 69 PHE HZ H 7.019 0.030 1 753 69 69 PHE C C 171.812 0.300 1 754 69 69 PHE CA C 53.842 0.300 1 755 69 69 PHE CB C 35.942 0.300 1 756 69 69 PHE CD1 C 129.255 0.300 1 757 69 69 PHE CD2 C 129.255 0.300 1 758 69 69 PHE CE1 C 128.534 0.300 1 759 69 69 PHE CE2 C 128.534 0.300 1 760 69 69 PHE CZ C 126.175 0.300 1 761 69 69 PHE N N 129.450 0.300 1 762 70 70 PRO HA H 4.567 0.030 1 763 70 70 PRO HB2 H 2.340 0.030 2 764 70 70 PRO HB3 H 1.981 0.030 2 765 70 70 PRO HD2 H 3.754 0.030 2 766 70 70 PRO HD3 H 4.017 0.030 2 767 70 70 PRO HG2 H 2.218 0.030 2 768 70 70 PRO HG3 H 2.114 0.030 2 769 70 70 PRO C C 174.483 0.300 1 770 70 70 PRO CA C 60.430 0.300 1 771 70 70 PRO CB C 29.549 0.300 1 772 70 70 PRO CD C 48.449 0.300 1 773 70 70 PRO CG C 25.190 0.300 1 774 71 71 THR H H 8.291 0.030 1 775 71 71 THR HA H 4.308 0.030 1 776 71 71 THR HB H 4.189 0.030 1 777 71 71 THR HG2 H 1.167 0.030 1 778 71 71 THR C C 172.250 0.300 1 779 71 71 THR CA C 59.208 0.300 1 780 71 71 THR CB C 67.309 0.300 1 781 71 71 THR CG2 C 19.030 0.300 1 782 71 71 THR N N 114.390 0.300 1 783 72 72 SER HA H 4.447 0.030 1 784 72 72 SER HB2 H 3.804 0.030 1 785 72 72 SER HB3 H 3.804 0.030 1 786 72 72 SER C C 172.065 0.300 1 787 72 72 SER CA C 55.612 0.300 1 788 72 72 SER CB C 61.325 0.300 1 789 73 73 SER H H 8.340 0.030 1 790 73 73 SER HA H 4.459 0.030 1 791 73 73 SER HB2 H 3.800 0.030 1 792 73 73 SER HB3 H 3.800 0.030 1 793 73 73 SER C C 171.794 0.300 1 794 73 73 SER CA C 55.574 0.300 1 795 73 73 SER CB C 61.272 0.300 1 796 73 73 SER N N 117.687 0.300 1 797 74 74 GLY H H 8.132 0.030 1 798 74 74 GLY HA2 H 4.029 0.030 1 799 74 74 GLY HA3 H 4.029 0.030 1 800 74 74 GLY C C 169.199 0.300 1 801 74 74 GLY CA C 42.025 0.300 1 802 74 74 GLY N N 110.538 0.300 1 803 75 75 PRO HA H 4.379 0.030 1 804 75 75 PRO HB2 H 1.884 0.030 2 805 75 75 PRO HB3 H 2.199 0.030 2 806 75 75 PRO HD2 H 3.520 0.030 1 807 75 75 PRO HD3 H 3.520 0.030 1 808 75 75 PRO HG2 H 1.910 0.030 1 809 75 75 PRO HG3 H 1.910 0.030 1 810 75 75 PRO C C 174.751 0.300 1 811 75 75 PRO CA C 60.580 0.300 1 812 75 75 PRO CB C 29.405 0.300 1 813 75 75 PRO CD C 47.160 0.300 1 814 75 75 PRO CG C 24.510 0.300 1 815 76 76 SER H H 8.421 0.030 1 816 76 76 SER HA H 4.411 0.030 1 817 76 76 SER HB2 H 3.803 0.030 1 818 76 76 SER HB3 H 3.803 0.030 1 819 76 76 SER C C 172.040 0.300 1 820 76 76 SER CA C 55.574 0.300 1 821 76 76 SER CB C 61.196 0.300 1 822 76 76 SER N N 116.290 0.300 1 823 77 77 SER H H 8.223 0.030 1 824 77 77 SER HA H 4.403 0.030 1 825 77 77 SER HB2 H 3.795 0.030 1 826 77 77 SER HB3 H 3.795 0.030 1 827 77 77 SER C C 171.308 0.300 1 828 77 77 SER CA C 55.600 0.300 1 829 77 77 SER CB C 61.343 0.300 1 830 77 77 SER N N 117.692 0.300 1 831 78 78 GLY H H 7.946 0.030 1 832 78 78 GLY HA2 H 3.678 0.030 1 833 78 78 GLY HA3 H 3.678 0.030 1 834 78 78 GLY C C 176.441 0.300 1 835 78 78 GLY CA C 43.471 0.300 1 836 78 78 GLY N N 116.788 0.300 1 stop_ save_