data_10069 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Villin headpiece domain of human actin-binding LIM protein homologue (KIAA0843 protein) ; _BMRB_accession_number 10069 _BMRB_flat_file_name bmr10069.str _Entry_type original _Submission_date 2006-12-25 _Accession_date 2006-12-26 _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 Tochio N. . . 2 Koshiba S. . . 3 Kigawa T. . . 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" 538 "13C chemical shifts" 402 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-14 original author . stop_ _Original_release_date 2008-08-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the Villin headpiece domain of human actin-binding LIM protein homologue (KIAA0843 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 Tochio N. . . 2 Koshiba S. . . 3 Kigawa T. . . 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 'actin-binding LIM protein homologue' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'actin-binding LIM protein homologue' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'VHP domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; GSSGSSGNAVNWGMREYKIY PYELLLVTTRGRNRLPKDVD RTRLERHLSQEEFYQVFGMT ISEFDRLALWKRNELKKQAR LFSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASN 9 ALA 10 VAL 11 ASN 12 TRP 13 GLY 14 MET 15 ARG 16 GLU 17 TYR 18 LYS 19 ILE 20 TYR 21 PRO 22 TYR 23 GLU 24 LEU 25 LEU 26 LEU 27 VAL 28 THR 29 THR 30 ARG 31 GLY 32 ARG 33 ASN 34 ARG 35 LEU 36 PRO 37 LYS 38 ASP 39 VAL 40 ASP 41 ARG 42 THR 43 ARG 44 LEU 45 GLU 46 ARG 47 HIS 48 LEU 49 SER 50 GLN 51 GLU 52 GLU 53 PHE 54 TYR 55 GLN 56 VAL 57 PHE 58 GLY 59 MET 60 THR 61 ILE 62 SER 63 GLU 64 PHE 65 ASP 66 ARG 67 LEU 68 ALA 69 LEU 70 TRP 71 LYS 72 ARG 73 ASN 74 GLU 75 LEU 76 LYS 77 LYS 78 GLN 79 ALA 80 ARG 81 LEU 82 PHE 83 SER 84 GLY 85 PRO 86 SER 87 SER 88 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 1UJS "Solution Structure Of The Villin Headpiece Domain Of Human Actin-Binding Lim Protein Homologue (Kiaa0843 Protein)" 100.00 88 100.00 100.00 9.21e-57 DBJ BAA74866 "KIAA0843 protein [Homo sapiens]" 87.50 691 98.70 98.70 1.12e-44 DBJ BAD32318 "mKIAA0843 protein [Mus musculus]" 87.50 690 97.40 98.70 5.86e-44 DBJ BAD38663 "putative protein product of HMFN1661 [Homo sapiens]" 87.50 169 98.70 98.70 2.59e-47 DBJ BAF82425 "unnamed protein product [Homo sapiens]" 87.50 683 98.70 98.70 1.25e-44 DBJ BAG09865 "actin-binding LIM protein 3 [synthetic construct]" 87.50 683 98.70 98.70 1.15e-44 EMBL CAH56270 "hypothetical protein [Homo sapiens]" 87.50 472 98.70 98.70 4.00e-45 EMBL CAH92935 "hypothetical protein [Pongo abelii]" 87.50 588 98.70 98.70 9.42e-45 EMBL CAL37473 "hypothetical protein, partial [synthetic construct]" 87.50 588 98.70 98.70 8.70e-45 EMBL CAL37581 "hypothetical protein, partial [synthetic construct]" 87.50 572 97.40 97.40 1.89e-43 EMBL CAL37743 "hypothetical protein [synthetic construct]" 87.50 588 98.70 98.70 8.70e-45 GB AAH60275 "Ablim3 protein [Mus musculus]" 87.50 682 97.40 98.70 5.79e-44 GB AAH94229 "Actin binding LIM protein family, member 3 [Mus musculus]" 87.50 682 97.40 98.70 5.91e-44 GB AAI42520 "ABLIM3 protein [Bos taurus]" 87.50 683 98.70 98.70 1.03e-44 GB ABD83327 "actin-binding LIM protein 3 [Homo sapiens]" 87.50 650 98.70 98.70 1.17e-44 GB EAW61788 "actin binding LIM protein family, member 3, isoform CRA_a [Homo sapiens]" 87.50 683 98.70 98.70 1.15e-44 REF NP_001092597 "actin-binding LIM protein 3 [Bos taurus]" 87.50 683 98.70 98.70 1.03e-44 REF NP_001126727 "actin-binding LIM protein 3 [Pongo abelii]" 87.50 588 98.70 98.70 9.42e-45 REF NP_001157963 "actin-binding LIM protein 3 [Mus musculus]" 87.50 682 97.40 98.70 5.91e-44 REF NP_001178627 "actin-binding LIM protein 3 [Rattus norvegicus]" 87.50 683 97.40 98.70 5.32e-44 REF NP_001287944 "actin-binding LIM protein 3 isoform 1 [Homo sapiens]" 87.50 683 98.70 98.70 1.15e-44 SP O94929 "RecName: Full=Actin-binding LIM protein 3; Short=abLIM-3; AltName: Full=Actin-binding LIM protein family member 3" 87.50 683 98.70 98.70 1.15e-44 SP Q69ZX8 "RecName: Full=Actin-binding LIM protein 3; Short=abLIM-3; AltName: Full=Actin-binding LIM protein family member 3" 87.50 682 97.40 98.70 5.91e-44 TPG DAA27290 "TPA: actin binding LIM protein family, member 3 [Bos taurus]" 87.50 683 98.70 98.70 1.03e-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' . . . . plasmid P020930-61 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-13C; U-15N]' phosphate 20 mM . NaCl 100 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 200204025 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _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_software_4 _Saveframe_category software _Name Kujira _Version 0.816 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _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 Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 6.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'actin-binding LIM protein homologue' _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 2 2 SER C C 174.408 0.300 1 2 2 2 SER CA C 58.354 0.300 1 3 2 2 SER CB C 64.027 0.300 1 4 3 3 SER H H 8.592 0.030 1 5 3 3 SER C C 174.675 0.300 1 6 3 3 SER CA C 58.478 0.300 1 7 3 3 SER CB C 63.973 0.300 1 8 3 3 SER N N 118.150 0.300 1 9 4 4 GLY H H 8.478 0.030 1 10 4 4 GLY HA2 H 4.045 0.030 1 11 4 4 GLY HA3 H 4.045 0.030 1 12 4 4 GLY C C 173.947 0.300 1 13 4 4 GLY CA C 45.556 0.300 1 14 4 4 GLY N N 110.940 0.300 1 15 5 5 SER H H 8.296 0.030 1 16 5 5 SER C C 174.505 0.300 1 17 5 5 SER CA C 58.348 0.300 1 18 5 5 SER CB C 64.026 0.300 1 19 5 5 SER N N 115.780 0.300 1 20 6 6 SER H H 8.449 0.030 1 21 6 6 SER C C 174.675 0.300 1 22 6 6 SER CA C 58.667 0.300 1 23 6 6 SER CB C 63.955 0.300 1 24 6 6 SER N N 117.859 0.300 1 25 7 7 GLY H H 8.402 0.030 1 26 7 7 GLY HA2 H 3.985 0.030 1 27 7 7 GLY HA3 H 3.985 0.030 1 28 7 7 GLY C C 173.534 0.300 1 29 7 7 GLY CA C 45.460 0.300 1 30 7 7 GLY N N 110.488 0.300 1 31 8 8 ASN H H 8.275 0.030 1 32 8 8 ASN HA H 4.724 0.030 1 33 8 8 ASN HB2 H 2.740 0.030 1 34 8 8 ASN HB3 H 2.740 0.030 1 35 8 8 ASN HD21 H 7.556 0.030 2 36 8 8 ASN HD22 H 6.915 0.030 2 37 8 8 ASN C C 174.432 0.300 1 38 8 8 ASN CA C 53.180 0.300 1 39 8 8 ASN CB C 39.097 0.300 1 40 8 8 ASN N N 118.671 0.300 1 41 8 8 ASN ND2 N 112.808 0.300 1 42 9 9 ALA H H 8.211 0.030 1 43 9 9 ALA HA H 4.363 0.030 1 44 9 9 ALA HB H 1.356 0.030 1 45 9 9 ALA C C 177.030 0.300 1 46 9 9 ALA CA C 52.578 0.300 1 47 9 9 ALA CB C 19.603 0.300 1 48 9 9 ALA N N 124.095 0.300 1 49 10 10 VAL H H 8.073 0.030 1 50 10 10 VAL HA H 4.047 0.030 1 51 10 10 VAL HB H 1.901 0.030 1 52 10 10 VAL HG1 H 0.836 0.030 1 53 10 10 VAL HG2 H 0.706 0.030 1 54 10 10 VAL C C 175.209 0.300 1 55 10 10 VAL CA C 62.173 0.300 1 56 10 10 VAL CB C 33.059 0.300 1 57 10 10 VAL CG1 C 20.486 0.300 2 58 10 10 VAL CG2 C 20.919 0.300 2 59 10 10 VAL N N 118.716 0.300 1 60 11 11 ASN H H 8.344 0.030 1 61 11 11 ASN HA H 4.828 0.030 1 62 11 11 ASN HB2 H 2.793 0.030 2 63 11 11 ASN HB3 H 2.708 0.030 2 64 11 11 ASN HD21 H 7.524 0.030 2 65 11 11 ASN HD22 H 6.860 0.030 2 66 11 11 ASN C C 174.699 0.300 1 67 11 11 ASN CA C 52.875 0.300 1 68 11 11 ASN CB C 39.116 0.300 1 69 11 11 ASN N N 121.888 0.300 1 70 11 11 ASN ND2 N 112.674 0.300 1 71 12 12 TRP H H 8.235 0.030 1 72 12 12 TRP HA H 4.641 0.030 1 73 12 12 TRP HB2 H 3.339 0.030 2 74 12 12 TRP HB3 H 3.233 0.030 2 75 12 12 TRP HD1 H 7.179 0.030 1 76 12 12 TRP HE1 H 10.115 0.030 1 77 12 12 TRP HE3 H 7.589 0.030 1 78 12 12 TRP HZ2 H 7.451 0.030 1 79 12 12 TRP HH2 H 7.197 0.030 1 80 12 12 TRP C C 176.520 0.300 1 81 12 12 TRP CA C 57.593 0.300 1 82 12 12 TRP CB C 29.711 0.300 1 83 12 12 TRP CD1 C 127.045 0.300 1 84 12 12 TRP CE3 C 120.800 0.300 1 85 12 12 TRP CZ2 C 114.692 0.300 1 86 12 12 TRP CZ3 C 121.935 0.300 1 87 12 12 TRP CH2 C 124.547 0.300 1 88 12 12 TRP N N 122.390 0.300 1 89 12 12 TRP NE1 N 129.414 0.300 1 90 13 13 GLY H H 8.378 0.030 1 91 13 13 GLY HA2 H 3.887 0.030 1 92 13 13 GLY HA3 H 3.887 0.030 1 93 13 13 GLY C C 173.801 0.300 1 94 13 13 GLY CA C 45.786 0.300 1 95 13 13 GLY N N 110.354 0.300 1 96 14 14 MET H H 8.102 0.030 1 97 14 14 MET HA H 4.467 0.030 1 98 14 14 MET HB2 H 2.585 0.030 2 99 14 14 MET HB3 H 2.512 0.030 2 100 14 14 MET HG2 H 2.124 0.030 2 101 14 14 MET HG3 H 1.984 0.030 2 102 14 14 MET HE H 2.099 0.030 1 103 14 14 MET C C 175.331 0.300 1 104 14 14 MET CA C 55.561 0.300 1 105 14 14 MET CB C 32.247 0.300 1 106 14 14 MET CG C 32.679 0.300 1 107 14 14 MET CE C 17.027 0.300 1 108 14 14 MET N N 119.942 0.300 1 109 15 15 ARG H H 8.018 0.030 1 110 15 15 ARG HA H 4.351 0.030 1 111 15 15 ARG HB2 H 1.767 0.030 2 112 15 15 ARG HB3 H 1.715 0.030 2 113 15 15 ARG HG2 H 1.493 0.030 2 114 15 15 ARG HG3 H 1.340 0.030 2 115 15 15 ARG HD2 H 3.010 0.030 2 116 15 15 ARG HD3 H 2.983 0.030 2 117 15 15 ARG HE H 6.790 0.030 1 118 15 15 ARG C C 174.384 0.300 1 119 15 15 ARG CA C 55.862 0.300 1 120 15 15 ARG CB C 31.398 0.300 1 121 15 15 ARG CG C 26.517 0.300 1 122 15 15 ARG CD C 43.223 0.300 1 123 15 15 ARG N N 121.103 0.300 1 124 15 15 ARG NE N 84.993 0.300 1 125 16 16 GLU H H 8.280 0.030 1 126 16 16 GLU HA H 4.353 0.030 1 127 16 16 GLU HB2 H 1.897 0.030 2 128 16 16 GLU HB3 H 1.855 0.030 2 129 16 16 GLU HG2 H 2.168 0.030 2 130 16 16 GLU HG3 H 2.053 0.030 2 131 16 16 GLU C C 175.403 0.300 1 132 16 16 GLU CA C 55.854 0.300 1 133 16 16 GLU CB C 31.096 0.300 1 134 16 16 GLU CG C 36.403 0.300 1 135 16 16 GLU N N 121.817 0.300 1 136 17 17 TYR H H 8.659 0.030 1 137 17 17 TYR HA H 4.468 0.030 1 138 17 17 TYR HB2 H 2.687 0.030 2 139 17 17 TYR HB3 H 2.026 0.030 2 140 17 17 TYR HD1 H 6.656 0.030 1 141 17 17 TYR HD2 H 6.656 0.030 1 142 17 17 TYR HE1 H 6.751 0.030 1 143 17 17 TYR HE2 H 6.751 0.030 1 144 17 17 TYR C C 175.015 0.300 1 145 17 17 TYR CA C 57.432 0.300 1 146 17 17 TYR CB C 38.973 0.300 1 147 17 17 TYR CD1 C 133.645 0.300 1 148 17 17 TYR CD2 C 133.645 0.300 1 149 17 17 TYR CE1 C 118.134 0.300 1 150 17 17 TYR CE2 C 118.134 0.300 1 151 17 17 TYR N N 123.643 0.300 1 152 18 18 LYS H H 9.066 0.030 1 153 18 18 LYS HA H 4.133 0.030 1 154 18 18 LYS HB2 H 1.789 0.030 2 155 18 18 LYS HB3 H 1.666 0.030 2 156 18 18 LYS HG2 H 1.384 0.030 2 157 18 18 LYS HG3 H 1.136 0.030 2 158 18 18 LYS HD2 H 1.688 0.030 1 159 18 18 LYS HD3 H 1.688 0.030 1 160 18 18 LYS HE2 H 2.883 0.030 1 161 18 18 LYS HE3 H 2.883 0.030 1 162 18 18 LYS C C 175.549 0.300 1 163 18 18 LYS CA C 57.005 0.300 1 164 18 18 LYS CB C 33.068 0.300 1 165 18 18 LYS CG C 25.351 0.300 1 166 18 18 LYS CD C 29.177 0.300 1 167 18 18 LYS CE C 42.355 0.300 1 168 18 18 LYS N N 125.785 0.300 1 169 19 19 ILE H H 8.048 0.030 1 170 19 19 ILE HA H 4.801 0.030 1 171 19 19 ILE HB H 1.674 0.030 1 172 19 19 ILE HG12 H 1.540 0.030 2 173 19 19 ILE HG13 H 1.198 0.030 2 174 19 19 ILE HG2 H 0.886 0.030 1 175 19 19 ILE HD1 H 0.768 0.030 1 176 19 19 ILE C C 176.253 0.300 1 177 19 19 ILE CA C 59.904 0.300 1 178 19 19 ILE CB C 37.552 0.300 1 179 19 19 ILE CG1 C 28.208 0.300 1 180 19 19 ILE CG2 C 17.843 0.300 1 181 19 19 ILE CD1 C 11.978 0.300 1 182 19 19 ILE N N 124.330 0.300 1 183 20 20 TYR H H 9.174 0.030 1 184 20 20 TYR HA H 5.083 0.030 1 185 20 20 TYR HB2 H 2.948 0.030 2 186 20 20 TYR HB3 H 2.387 0.030 2 187 20 20 TYR HD1 H 6.980 0.030 1 188 20 20 TYR HD2 H 6.980 0.030 1 189 20 20 TYR HE1 H 6.640 0.030 1 190 20 20 TYR HE2 H 6.640 0.030 1 191 20 20 TYR C C 172.660 0.300 1 192 20 20 TYR CA C 55.878 0.300 1 193 20 20 TYR CB C 42.328 0.300 1 194 20 20 TYR CD1 C 133.149 0.300 1 195 20 20 TYR CD2 C 133.149 0.300 1 196 20 20 TYR CE1 C 118.405 0.300 1 197 20 20 TYR CE2 C 118.405 0.300 1 198 20 20 TYR N N 126.592 0.300 1 199 21 21 PRO HA H 4.745 0.030 1 200 21 21 PRO HB2 H 2.717 0.030 2 201 21 21 PRO HB3 H 2.004 0.030 2 202 21 21 PRO HG2 H 2.277 0.030 2 203 21 21 PRO HG3 H 2.180 0.030 2 204 21 21 PRO HD2 H 4.163 0.030 2 205 21 21 PRO HD3 H 3.793 0.030 2 206 21 21 PRO C C 176.787 0.300 1 207 21 21 PRO CA C 62.483 0.300 1 208 21 21 PRO CB C 32.930 0.300 1 209 21 21 PRO CG C 27.952 0.300 1 210 21 21 PRO CD C 51.208 0.300 1 211 22 22 TYR H H 10.118 0.030 1 212 22 22 TYR HA H 4.166 0.030 1 213 22 22 TYR HB2 H 3.154 0.030 2 214 22 22 TYR HB3 H 2.862 0.030 2 215 22 22 TYR HD1 H 7.002 0.030 1 216 22 22 TYR HD2 H 7.002 0.030 1 217 22 22 TYR HE1 H 6.630 0.030 1 218 22 22 TYR HE2 H 6.630 0.030 1 219 22 22 TYR C C 176.132 0.300 1 220 22 22 TYR CA C 60.338 0.300 1 221 22 22 TYR CB C 38.250 0.300 1 222 22 22 TYR CD1 C 132.348 0.300 1 223 22 22 TYR CD2 C 132.348 0.300 1 224 22 22 TYR CE1 C 117.842 0.300 1 225 22 22 TYR CE2 C 117.842 0.300 1 226 22 22 TYR N N 127.355 0.300 1 227 23 23 GLU H H 8.660 0.030 1 228 23 23 GLU HA H 3.633 0.030 1 229 23 23 GLU HB2 H 2.007 0.030 2 230 23 23 GLU HB3 H 1.950 0.030 2 231 23 23 GLU HG2 H 2.259 0.030 1 232 23 23 GLU HG3 H 2.259 0.030 1 233 23 23 GLU C C 177.127 0.300 1 234 23 23 GLU CA C 58.979 0.300 1 235 23 23 GLU CB C 29.402 0.300 1 236 23 23 GLU CG C 36.191 0.300 1 237 23 23 GLU N N 112.514 0.300 1 238 24 24 LEU H H 7.602 0.030 1 239 24 24 LEU HA H 4.242 0.030 1 240 24 24 LEU HB2 H 1.693 0.030 1 241 24 24 LEU HB3 H 1.693 0.030 1 242 24 24 LEU HG H 1.690 0.030 1 243 24 24 LEU HD1 H 1.015 0.030 1 244 24 24 LEU HD2 H 0.866 0.030 1 245 24 24 LEU C C 177.151 0.300 1 246 24 24 LEU CA C 55.998 0.300 1 247 24 24 LEU CB C 42.680 0.300 1 248 24 24 LEU CG C 27.747 0.300 1 249 24 24 LEU CD1 C 24.900 0.300 2 250 24 24 LEU CD2 C 24.061 0.300 2 251 24 24 LEU N N 117.124 0.300 1 252 25 25 LEU H H 7.497 0.030 1 253 25 25 LEU HA H 4.053 0.030 1 254 25 25 LEU HB2 H 1.768 0.030 2 255 25 25 LEU HB3 H 1.545 0.030 2 256 25 25 LEU HG H 1.725 0.030 1 257 25 25 LEU HD1 H 1.023 0.030 1 258 25 25 LEU HD2 H 0.579 0.030 1 259 25 25 LEU C C 174.141 0.300 1 260 25 25 LEU CA C 54.729 0.300 1 261 25 25 LEU CB C 43.292 0.300 1 262 25 25 LEU CG C 25.815 0.300 1 263 25 25 LEU CD1 C 26.793 0.300 2 264 25 25 LEU CD2 C 22.302 0.300 2 265 25 25 LEU N N 118.651 0.300 1 266 26 26 LEU H H 6.594 0.030 1 267 26 26 LEU HA H 4.028 0.030 1 268 26 26 LEU HB2 H 1.478 0.030 2 269 26 26 LEU HB3 H 1.107 0.030 2 270 26 26 LEU HG H 1.357 0.030 1 271 26 26 LEU HD1 H 0.346 0.030 1 272 26 26 LEU HD2 H 0.591 0.030 1 273 26 26 LEU C C 177.831 0.300 1 274 26 26 LEU CA C 55.689 0.300 1 275 26 26 LEU CB C 42.934 0.300 1 276 26 26 LEU CG C 25.940 0.300 1 277 26 26 LEU CD1 C 24.099 0.300 2 278 26 26 LEU CD2 C 25.673 0.300 2 279 26 26 LEU N N 113.849 0.300 1 280 27 27 VAL H H 8.663 0.030 1 281 27 27 VAL HA H 4.072 0.030 1 282 27 27 VAL HB H 1.959 0.030 1 283 27 27 VAL HG1 H 0.928 0.030 1 284 27 27 VAL HG2 H 0.902 0.030 1 285 27 27 VAL C C 176.229 0.300 1 286 27 27 VAL CA C 62.918 0.300 1 287 27 27 VAL CB C 32.313 0.300 1 288 27 27 VAL CG1 C 21.457 0.300 2 289 27 27 VAL CG2 C 21.074 0.300 2 290 27 27 VAL N N 122.559 0.300 1 291 28 28 THR H H 8.095 0.030 1 292 28 28 THR HA H 4.621 0.030 1 293 28 28 THR HB H 4.367 0.030 1 294 28 28 THR HG2 H 1.182 0.030 1 295 28 28 THR C C 174.699 0.300 1 296 28 28 THR CA C 60.722 0.300 1 297 28 28 THR CB C 70.439 0.300 1 298 28 28 THR CG2 C 21.557 0.300 1 299 28 28 THR N N 116.754 0.300 1 300 29 29 THR H H 8.303 0.030 1 301 29 29 THR HA H 4.304 0.030 1 302 29 29 THR HB H 4.325 0.030 1 303 29 29 THR HG2 H 1.273 0.030 1 304 29 29 THR C C 174.821 0.300 1 305 29 29 THR CA C 63.218 0.300 1 306 29 29 THR CB C 69.339 0.300 1 307 29 29 THR CG2 C 22.072 0.300 1 308 29 29 THR N N 114.988 0.300 1 309 30 30 ARG H H 8.220 0.030 1 310 30 30 ARG HA H 4.402 0.030 1 311 30 30 ARG HB2 H 1.931 0.030 2 312 30 30 ARG HB3 H 1.796 0.030 2 313 30 30 ARG HG2 H 1.662 0.030 1 314 30 30 ARG HG3 H 1.662 0.030 1 315 30 30 ARG HD2 H 3.217 0.030 1 316 30 30 ARG HD3 H 3.217 0.030 1 317 30 30 ARG C C 176.253 0.300 1 318 30 30 ARG CA C 56.429 0.300 1 319 30 30 ARG CB C 30.575 0.300 1 320 30 30 ARG CD C 43.568 0.300 1 321 30 30 ARG N N 121.109 0.300 1 322 31 31 GLY H H 8.160 0.030 1 323 31 31 GLY HA2 H 3.978 0.030 1 324 31 31 GLY HA3 H 3.978 0.030 1 325 31 31 GLY C C 173.777 0.300 1 326 31 31 GLY CA C 45.313 0.300 1 327 31 31 GLY N N 109.037 0.300 1 328 32 32 ARG H H 8.240 0.030 1 329 32 32 ARG HA H 4.301 0.030 1 330 32 32 ARG HB2 H 1.859 0.030 2 331 32 32 ARG HB3 H 1.784 0.030 2 332 32 32 ARG HG2 H 1.620 0.030 1 333 32 32 ARG HG3 H 1.620 0.030 1 334 32 32 ARG HD2 H 3.201 0.030 1 335 32 32 ARG HD3 H 3.201 0.030 1 336 32 32 ARG C C 175.792 0.300 1 337 32 32 ARG CA C 56.546 0.300 1 338 32 32 ARG CB C 30.596 0.300 1 339 32 32 ARG CD C 43.568 0.300 1 340 32 32 ARG N N 120.460 0.300 1 341 33 33 ASN H H 8.471 0.030 1 342 33 33 ASN HA H 4.681 0.030 1 343 33 33 ASN HB2 H 2.808 0.030 1 344 33 33 ASN HB3 H 2.808 0.030 1 345 33 33 ASN HD21 H 7.617 0.030 2 346 33 33 ASN HD22 H 6.946 0.030 2 347 33 33 ASN C C 174.505 0.300 1 348 33 33 ASN CA C 53.636 0.300 1 349 33 33 ASN CB C 39.130 0.300 1 350 33 33 ASN N N 119.316 0.300 1 351 33 33 ASN ND2 N 113.761 0.300 1 352 34 34 ARG H H 8.498 0.030 1 353 34 34 ARG HA H 4.441 0.030 1 354 34 34 ARG HB2 H 1.908 0.030 2 355 34 34 ARG HB3 H 1.693 0.030 2 356 34 34 ARG HG2 H 1.581 0.030 1 357 34 34 ARG HG3 H 1.581 0.030 1 358 34 34 ARG HD2 H 3.201 0.030 1 359 34 34 ARG HD3 H 3.201 0.030 1 360 34 34 ARG C C 175.282 0.300 1 361 34 34 ARG CA C 55.284 0.300 1 362 34 34 ARG CB C 30.849 0.300 1 363 34 34 ARG CD C 43.568 0.300 1 364 34 34 ARG N N 122.292 0.300 1 365 35 35 LEU H H 7.925 0.030 1 366 35 35 LEU HA H 4.384 0.030 1 367 35 35 LEU HB2 H 1.554 0.030 2 368 35 35 LEU HB3 H 1.207 0.030 2 369 35 35 LEU HG H 1.619 0.030 1 370 35 35 LEU HD1 H 0.824 0.030 1 371 35 35 LEU HD2 H 0.804 0.030 1 372 35 35 LEU C C 174.869 0.300 1 373 35 35 LEU CA C 53.359 0.300 1 374 35 35 LEU CB C 42.115 0.300 1 375 35 35 LEU CG C 27.038 0.300 1 376 35 35 LEU CD1 C 25.720 0.300 2 377 35 35 LEU CD2 C 24.185 0.300 2 378 35 35 LEU N N 123.404 0.300 1 379 36 36 PRO HA H 4.341 0.030 1 380 36 36 PRO HB2 H 2.240 0.030 2 381 36 36 PRO HB3 H 1.524 0.030 2 382 36 36 PRO HG2 H 1.515 0.030 2 383 36 36 PRO HG3 H 0.820 0.030 2 384 36 36 PRO HD2 H 3.781 0.030 2 385 36 36 PRO HD3 H 2.823 0.030 2 386 36 36 PRO C C 176.812 0.300 1 387 36 36 PRO CA C 62.520 0.300 1 388 36 36 PRO CB C 32.663 0.300 1 389 36 36 PRO CG C 27.240 0.300 1 390 36 36 PRO CD C 50.433 0.300 1 391 37 37 LYS H H 8.571 0.030 1 392 37 37 LYS HA H 4.075 0.030 1 393 37 37 LYS HB2 H 1.871 0.030 1 394 37 37 LYS HB3 H 1.871 0.030 1 395 37 37 LYS HG2 H 1.518 0.030 1 396 37 37 LYS HG3 H 1.518 0.030 1 397 37 37 LYS HD2 H 1.720 0.030 1 398 37 37 LYS HD3 H 1.720 0.030 1 399 37 37 LYS HE2 H 3.040 0.030 1 400 37 37 LYS HE3 H 3.040 0.030 1 401 37 37 LYS C C 176.447 0.300 1 402 37 37 LYS CA C 58.256 0.300 1 403 37 37 LYS CB C 32.546 0.300 1 404 37 37 LYS CG C 24.779 0.300 1 405 37 37 LYS CD C 29.155 0.300 1 406 37 37 LYS CE C 42.147 0.300 1 407 37 37 LYS N N 120.073 0.300 1 408 38 38 ASP H H 8.241 0.030 1 409 38 38 ASP HA H 4.630 0.030 1 410 38 38 ASP HB2 H 3.031 0.030 2 411 38 38 ASP HB3 H 2.600 0.030 2 412 38 38 ASP C C 175.452 0.300 1 413 38 38 ASP CA C 53.366 0.300 1 414 38 38 ASP CB C 39.921 0.300 1 415 38 38 ASP N N 114.846 0.300 1 416 39 39 VAL H H 6.866 0.030 1 417 39 39 VAL HA H 4.274 0.030 1 418 39 39 VAL HB H 1.563 0.030 1 419 39 39 VAL HG1 H 0.453 0.030 1 420 39 39 VAL HG2 H 0.278 0.030 1 421 39 39 VAL C C 175.452 0.300 1 422 39 39 VAL CA C 60.659 0.300 1 423 39 39 VAL CB C 32.853 0.300 1 424 39 39 VAL CG1 C 20.856 0.300 2 425 39 39 VAL CG2 C 22.365 0.300 2 426 39 39 VAL N N 114.035 0.300 1 427 40 40 ASP H H 10.517 0.030 1 428 40 40 ASP HA H 4.738 0.030 1 429 40 40 ASP HB2 H 3.335 0.030 2 430 40 40 ASP HB3 H 2.565 0.030 2 431 40 40 ASP C C 176.739 0.300 1 432 40 40 ASP CA C 52.565 0.300 1 433 40 40 ASP CB C 40.812 0.300 1 434 40 40 ASP N N 127.851 0.300 1 435 41 41 ARG H H 8.652 0.030 1 436 41 41 ARG HA H 3.873 0.030 1 437 41 41 ARG HB2 H 1.883 0.030 2 438 41 41 ARG HB3 H 1.844 0.030 2 439 41 41 ARG HG2 H 1.653 0.030 1 440 41 41 ARG HG3 H 1.653 0.030 1 441 41 41 ARG HD2 H 3.203 0.030 1 442 41 41 ARG HD3 H 3.203 0.030 1 443 41 41 ARG HE H 7.247 0.030 1 444 41 41 ARG C C 177.030 0.300 1 445 41 41 ARG CA C 58.967 0.300 1 446 41 41 ARG CB C 30.005 0.300 1 447 41 41 ARG CG C 28.522 0.300 1 448 41 41 ARG CD C 43.564 0.300 1 449 41 41 ARG N N 123.765 0.300 1 450 41 41 ARG NE N 84.463 0.300 1 451 42 42 THR H H 8.553 0.030 1 452 42 42 THR HA H 4.466 0.030 1 453 42 42 THR HB H 4.395 0.030 1 454 42 42 THR HG2 H 1.257 0.030 1 455 42 42 THR C C 175.088 0.300 1 456 42 42 THR CA C 63.035 0.300 1 457 42 42 THR CB C 69.536 0.300 1 458 42 42 THR CG2 C 22.283 0.300 1 459 42 42 THR N N 110.165 0.300 1 460 43 43 ARG H H 7.629 0.030 1 461 43 43 ARG HA H 4.952 0.030 1 462 43 43 ARG HB2 H 1.759 0.030 2 463 43 43 ARG HB3 H 1.502 0.030 2 464 43 43 ARG HG2 H 1.704 0.030 2 465 43 43 ARG HG3 H 1.573 0.030 2 466 43 43 ARG HD2 H 3.180 0.030 2 467 43 43 ARG HD3 H 3.068 0.030 2 468 43 43 ARG HE H 7.223 0.030 1 469 43 43 ARG C C 175.986 0.300 1 470 43 43 ARG CA C 53.853 0.300 1 471 43 43 ARG CB C 31.123 0.300 1 472 43 43 ARG CG C 27.038 0.300 1 473 43 43 ARG CD C 43.644 0.300 1 474 43 43 ARG N N 124.755 0.300 1 475 43 43 ARG NE N 85.030 0.300 1 476 44 44 LEU H H 8.420 0.030 1 477 44 44 LEU HA H 4.245 0.030 1 478 44 44 LEU HB2 H 2.007 0.030 2 479 44 44 LEU HB3 H 1.600 0.030 2 480 44 44 LEU HG H 2.001 0.030 1 481 44 44 LEU HD1 H 0.914 0.030 1 482 44 44 LEU HD2 H 1.029 0.030 1 483 44 44 LEU C C 178.268 0.300 1 484 44 44 LEU CA C 58.496 0.300 1 485 44 44 LEU CB C 43.773 0.300 1 486 44 44 LEU CG C 27.037 0.300 1 487 44 44 LEU CD1 C 25.165 0.300 2 488 44 44 LEU CD2 C 25.555 0.300 2 489 44 44 LEU N N 120.978 0.300 1 490 45 45 GLU H H 10.321 0.030 1 491 45 45 GLU HA H 4.240 0.030 1 492 45 45 GLU HB2 H 2.051 0.030 2 493 45 45 GLU HB3 H 1.908 0.030 2 494 45 45 GLU HG2 H 2.101 0.030 2 495 45 45 GLU HG3 H 1.975 0.030 2 496 45 45 GLU C C 177.103 0.300 1 497 45 45 GLU CA C 58.499 0.300 1 498 45 45 GLU CB C 27.511 0.300 1 499 45 45 GLU CG C 35.247 0.300 1 500 45 45 GLU N N 115.593 0.300 1 501 46 46 ARG H H 7.904 0.030 1 502 46 46 ARG HA H 3.898 0.030 1 503 46 46 ARG HB2 H 1.248 0.030 2 504 46 46 ARG HB3 H 0.831 0.030 2 505 46 46 ARG HG2 H 1.340 0.030 2 506 46 46 ARG HG3 H 1.003 0.030 2 507 46 46 ARG HD2 H 2.692 0.030 2 508 46 46 ARG HD3 H 2.326 0.030 2 509 46 46 ARG HE H 7.126 0.030 1 510 46 46 ARG C C 174.918 0.300 1 511 46 46 ARG CA C 57.091 0.300 1 512 46 46 ARG CB C 29.339 0.300 1 513 46 46 ARG CG C 28.453 0.300 1 514 46 46 ARG CD C 42.499 0.300 1 515 46 46 ARG N N 120.166 0.300 1 516 46 46 ARG NE N 83.620 0.300 1 517 47 47 HIS H H 7.853 0.030 1 518 47 47 HIS HA H 4.562 0.030 1 519 47 47 HIS HB2 H 3.923 0.030 2 520 47 47 HIS HB3 H 3.528 0.030 2 521 47 47 HIS HD2 H 7.197 0.030 1 522 47 47 HIS HE1 H 8.350 0.030 1 523 47 47 HIS C C 172.514 0.300 1 524 47 47 HIS CA C 56.763 0.300 1 525 47 47 HIS CB C 29.596 0.300 1 526 47 47 HIS CD2 C 129.972 0.300 1 527 47 47 HIS CE1 C 139.033 0.300 1 528 47 47 HIS N N 114.999 0.300 1 529 48 48 LEU H H 6.711 0.030 1 530 48 48 LEU HA H 5.091 0.030 1 531 48 48 LEU HB2 H 2.175 0.030 2 532 48 48 LEU HB3 H 1.744 0.030 2 533 48 48 LEU HG H 1.983 0.030 1 534 48 48 LEU HD1 H 1.169 0.030 1 535 48 48 LEU HD2 H 0.961 0.030 1 536 48 48 LEU C C 178.462 0.300 1 537 48 48 LEU CA C 53.578 0.300 1 538 48 48 LEU CB C 44.280 0.300 1 539 48 48 LEU CG C 26.883 0.300 1 540 48 48 LEU CD1 C 24.569 0.300 2 541 48 48 LEU CD2 C 26.794 0.300 2 542 48 48 LEU N N 115.516 0.300 1 543 49 49 SER H H 10.010 0.030 1 544 49 49 SER HA H 4.371 0.030 1 545 49 49 SER HB2 H 4.562 0.030 2 546 49 49 SER HB3 H 4.153 0.030 2 547 49 49 SER C C 173.485 0.300 1 548 49 49 SER CA C 57.250 0.300 1 549 49 49 SER CB C 64.623 0.300 1 550 49 49 SER N N 119.583 0.300 1 551 50 50 GLN H H 9.111 0.030 1 552 50 50 GLN HA H 4.328 0.030 1 553 50 50 GLN HB2 H 2.166 0.030 1 554 50 50 GLN HB3 H 2.166 0.030 1 555 50 50 GLN HG2 H 2.572 0.030 2 556 50 50 GLN HG3 H 2.469 0.030 2 557 50 50 GLN HE21 H 7.640 0.030 2 558 50 50 GLN HE22 H 6.869 0.030 2 559 50 50 GLN C C 179.264 0.300 1 560 50 50 GLN CA C 59.824 0.300 1 561 50 50 GLN CB C 28.411 0.300 1 562 50 50 GLN CG C 34.405 0.300 1 563 50 50 GLN N N 121.190 0.300 1 564 50 50 GLN NE2 N 112.159 0.300 1 565 51 51 GLU H H 8.987 0.030 1 566 51 51 GLU HA H 4.195 0.030 1 567 51 51 GLU HB2 H 2.145 0.030 2 568 51 51 GLU HB3 H 2.004 0.030 2 569 51 51 GLU HG2 H 2.441 0.030 2 570 51 51 GLU HG3 H 2.337 0.030 2 571 51 51 GLU C C 179.288 0.300 1 572 51 51 GLU CA C 60.389 0.300 1 573 51 51 GLU CB C 29.367 0.300 1 574 51 51 GLU CG C 36.932 0.300 1 575 51 51 GLU N N 119.261 0.300 1 576 52 52 GLU H H 8.157 0.030 1 577 52 52 GLU HA H 4.128 0.030 1 578 52 52 GLU HB2 H 2.214 0.030 2 579 52 52 GLU HB3 H 1.945 0.030 2 580 52 52 GLU HG2 H 2.594 0.030 2 581 52 52 GLU HG3 H 2.180 0.030 2 582 52 52 GLU C C 177.516 0.300 1 583 52 52 GLU CA C 60.449 0.300 1 584 52 52 GLU CB C 29.980 0.300 1 585 52 52 GLU CG C 39.233 0.300 1 586 52 52 GLU N N 120.204 0.300 1 587 53 53 PHE H H 9.501 0.030 1 588 53 53 PHE HA H 3.759 0.030 1 589 53 53 PHE HB2 H 3.326 0.030 2 590 53 53 PHE HB3 H 3.169 0.030 2 591 53 53 PHE HD1 H 7.481 0.030 1 592 53 53 PHE HD2 H 7.481 0.030 1 593 53 53 PHE HE1 H 6.326 0.030 1 594 53 53 PHE HE2 H 6.326 0.030 1 595 53 53 PHE HZ H 5.657 0.030 1 596 53 53 PHE C C 177.103 0.300 1 597 53 53 PHE CA C 63.078 0.300 1 598 53 53 PHE CB C 39.612 0.300 1 599 53 53 PHE CD1 C 132.475 0.300 1 600 53 53 PHE CD2 C 132.475 0.300 1 601 53 53 PHE CE1 C 130.560 0.300 1 602 53 53 PHE CE2 C 130.560 0.300 1 603 53 53 PHE CZ C 128.880 0.300 1 604 53 53 PHE N N 121.011 0.300 1 605 54 54 TYR H H 7.929 0.030 1 606 54 54 TYR HA H 4.293 0.030 1 607 54 54 TYR HB2 H 3.382 0.030 2 608 54 54 TYR HB3 H 3.084 0.030 2 609 54 54 TYR HD1 H 6.927 0.030 1 610 54 54 TYR HD2 H 6.927 0.030 1 611 54 54 TYR HE1 H 6.785 0.030 1 612 54 54 TYR HE2 H 6.785 0.030 1 613 54 54 TYR C C 179.118 0.300 1 614 54 54 TYR CA C 61.758 0.300 1 615 54 54 TYR CB C 38.163 0.300 1 616 54 54 TYR CD1 C 133.074 0.300 1 617 54 54 TYR CD2 C 133.074 0.300 1 618 54 54 TYR CE1 C 117.693 0.300 1 619 54 54 TYR CE2 C 117.693 0.300 1 620 54 54 TYR N N 118.204 0.300 1 621 55 55 GLN H H 7.817 0.030 1 622 55 55 GLN HA H 3.883 0.030 1 623 55 55 GLN HB2 H 2.259 0.030 2 624 55 55 GLN HB3 H 2.142 0.030 2 625 55 55 GLN HG2 H 2.567 0.030 2 626 55 55 GLN HG3 H 2.408 0.030 2 627 55 55 GLN HE21 H 7.470 0.030 2 628 55 55 GLN HE22 H 6.892 0.030 2 629 55 55 GLN C C 177.030 0.300 1 630 55 55 GLN CA C 58.962 0.300 1 631 55 55 GLN CB C 28.800 0.300 1 632 55 55 GLN CG C 33.768 0.300 1 633 55 55 GLN N N 119.087 0.300 1 634 55 55 GLN NE2 N 111.216 0.300 1 635 56 56 VAL H H 7.997 0.030 1 636 56 56 VAL HA H 3.248 0.030 1 637 56 56 VAL HB H 1.144 0.030 1 638 56 56 VAL HG1 H -0.007 0.030 1 639 56 56 VAL HG2 H -0.481 0.030 1 640 56 56 VAL C C 177.054 0.300 1 641 56 56 VAL CA C 65.543 0.300 1 642 56 56 VAL CB C 32.199 0.300 1 643 56 56 VAL CG1 C 21.192 0.300 2 644 56 56 VAL CG2 C 21.009 0.300 2 645 56 56 VAL N N 117.888 0.300 1 646 57 57 PHE H H 8.327 0.030 1 647 57 57 PHE HA H 4.346 0.030 1 648 57 57 PHE HB2 H 2.814 0.030 2 649 57 57 PHE HB3 H 2.269 0.030 2 650 57 57 PHE HD1 H 6.242 0.030 1 651 57 57 PHE HD2 H 6.242 0.030 1 652 57 57 PHE HE1 H 6.475 0.030 1 653 57 57 PHE HE2 H 6.475 0.030 1 654 57 57 PHE HZ H 6.589 0.030 1 655 57 57 PHE C C 176.423 0.300 1 656 57 57 PHE CA C 59.652 0.300 1 657 57 57 PHE CB C 40.345 0.300 1 658 57 57 PHE CD1 C 131.771 0.300 1 659 57 57 PHE CD2 C 131.771 0.300 1 660 57 57 PHE CE1 C 129.519 0.300 1 661 57 57 PHE CE2 C 129.519 0.300 1 662 57 57 PHE CZ C 127.179 0.300 1 663 57 57 PHE N N 113.636 0.300 1 664 58 58 GLY H H 8.347 0.030 1 665 58 58 GLY HA2 H 3.687 0.030 2 666 58 58 GLY HA3 H 3.186 0.030 2 667 58 58 GLY C C 171.932 0.300 1 668 58 58 GLY CA C 46.174 0.300 1 669 58 58 GLY N N 109.347 0.300 1 670 59 59 MET H H 7.344 0.030 1 671 59 59 MET HA H 4.840 0.030 1 672 59 59 MET HB2 H 2.361 0.030 2 673 59 59 MET HB3 H 2.276 0.030 2 674 59 59 MET HG2 H 2.779 0.030 2 675 59 59 MET HG3 H 2.251 0.030 2 676 59 59 MET HE H 2.158 0.030 1 677 59 59 MET C C 172.636 0.300 1 678 59 59 MET CA C 53.787 0.300 1 679 59 59 MET CB C 34.606 0.300 1 680 59 59 MET CG C 29.388 0.300 1 681 59 59 MET CE C 16.745 0.300 1 682 59 59 MET N N 112.748 0.300 1 683 60 60 THR H H 8.584 0.030 1 684 60 60 THR HA H 4.899 0.030 1 685 60 60 THR HB H 4.640 0.030 1 686 60 60 THR HG2 H 1.434 0.030 1 687 60 60 THR C C 176.884 0.300 1 688 60 60 THR CA C 60.989 0.300 1 689 60 60 THR CB C 71.830 0.300 1 690 60 60 THR CG2 C 21.890 0.300 1 691 60 60 THR N N 107.625 0.300 1 692 61 61 ILE H H 8.957 0.030 1 693 61 61 ILE HA H 3.499 0.030 1 694 61 61 ILE HB H 0.274 0.030 1 695 61 61 ILE HG12 H 0.919 0.030 1 696 61 61 ILE HG13 H 0.919 0.030 1 697 61 61 ILE HG2 H 0.643 0.030 1 698 61 61 ILE HD1 H 0.437 0.030 1 699 61 61 ILE C C 175.816 0.300 1 700 61 61 ILE CA C 64.554 0.300 1 701 61 61 ILE CB C 37.306 0.300 1 702 61 61 ILE CG1 C 29.408 0.300 1 703 61 61 ILE CG2 C 16.239 0.300 1 704 61 61 ILE CD1 C 14.520 0.300 1 705 61 61 ILE N N 123.131 0.300 1 706 62 62 SER H H 7.581 0.030 1 707 62 62 SER HA H 4.225 0.030 1 708 62 62 SER HB2 H 3.811 0.030 1 709 62 62 SER HB3 H 3.811 0.030 1 710 62 62 SER C C 176.836 0.300 1 711 62 62 SER CA C 61.164 0.300 1 712 62 62 SER CB C 62.468 0.300 1 713 62 62 SER N N 115.653 0.300 1 714 63 63 GLU H H 7.136 0.030 1 715 63 63 GLU HA H 3.903 0.030 1 716 63 63 GLU HB2 H 2.304 0.030 2 717 63 63 GLU HB3 H 2.088 0.030 2 718 63 63 GLU HG2 H 2.305 0.030 1 719 63 63 GLU HG3 H 2.305 0.030 1 720 63 63 GLU C C 178.608 0.300 1 721 63 63 GLU CA C 58.997 0.300 1 722 63 63 GLU CB C 30.159 0.300 1 723 63 63 GLU CG C 37.379 0.300 1 724 63 63 GLU N N 120.738 0.300 1 725 64 64 PHE H H 8.389 0.030 1 726 64 64 PHE HA H 4.148 0.030 1 727 64 64 PHE HB2 H 3.319 0.030 2 728 64 64 PHE HB3 H 2.978 0.030 2 729 64 64 PHE HD1 H 7.146 0.030 1 730 64 64 PHE HD2 H 7.146 0.030 1 731 64 64 PHE HE1 H 7.061 0.030 1 732 64 64 PHE HE2 H 7.061 0.030 1 733 64 64 PHE HZ H 6.841 0.030 1 734 64 64 PHE C C 176.544 0.300 1 735 64 64 PHE CA C 61.138 0.300 1 736 64 64 PHE CB C 40.661 0.300 1 737 64 64 PHE CD1 C 132.250 0.300 1 738 64 64 PHE CD2 C 132.250 0.300 1 739 64 64 PHE CE1 C 130.891 0.300 1 740 64 64 PHE CE2 C 130.891 0.300 1 741 64 64 PHE CZ C 128.754 0.300 1 742 64 64 PHE N N 123.605 0.300 1 743 65 65 ASP H H 8.503 0.030 1 744 65 65 ASP HA H 4.326 0.030 1 745 65 65 ASP HB2 H 2.641 0.030 2 746 65 65 ASP HB3 H 2.587 0.030 2 747 65 65 ASP C C 177.054 0.300 1 748 65 65 ASP CA C 56.309 0.300 1 749 65 65 ASP CB C 40.593 0.300 1 750 65 65 ASP N N 116.099 0.300 1 751 66 66 ARG H H 7.070 0.030 1 752 66 66 ARG HA H 4.218 0.030 1 753 66 66 ARG HB2 H 1.974 0.030 2 754 66 66 ARG HB3 H 1.788 0.030 2 755 66 66 ARG HG2 H 1.890 0.030 2 756 66 66 ARG HG3 H 1.661 0.030 2 757 66 66 ARG HD2 H 3.204 0.030 1 758 66 66 ARG HD3 H 3.204 0.030 1 759 66 66 ARG C C 177.006 0.300 1 760 66 66 ARG CA C 56.541 0.300 1 761 66 66 ARG CB C 31.021 0.300 1 762 66 66 ARG CG C 27.822 0.300 1 763 66 66 ARG CD C 43.843 0.300 1 764 66 66 ARG N N 115.822 0.300 1 765 67 67 LEU H H 7.449 0.030 1 766 67 67 LEU HA H 4.132 0.030 1 767 67 67 LEU HB2 H 1.706 0.030 2 768 67 67 LEU HB3 H 0.936 0.030 2 769 67 67 LEU HG H 1.876 0.030 1 770 67 67 LEU HD1 H 0.727 0.030 1 771 67 67 LEU HD2 H 0.606 0.030 1 772 67 67 LEU C C 176.569 0.300 1 773 67 67 LEU CA C 54.168 0.300 1 774 67 67 LEU CB C 42.711 0.300 1 775 67 67 LEU CG C 25.858 0.300 1 776 67 67 LEU CD1 C 22.131 0.300 2 777 67 67 LEU CD2 C 26.340 0.300 2 778 67 67 LEU N N 120.580 0.300 1 779 68 68 ALA H H 8.266 0.030 1 780 68 68 ALA HA H 4.143 0.030 1 781 68 68 ALA HB H 1.222 0.030 1 782 68 68 ALA C C 178.001 0.300 1 783 68 68 ALA CA C 52.001 0.300 1 784 68 68 ALA CB C 19.198 0.300 1 785 68 68 ALA N N 123.529 0.300 1 786 69 69 LEU H H 8.807 0.030 1 787 69 69 LEU HA H 3.747 0.030 1 788 69 69 LEU HB2 H 1.947 0.030 2 789 69 69 LEU HB3 H 1.611 0.030 2 790 69 69 LEU HG H 1.627 0.030 1 791 69 69 LEU HD1 H 0.979 0.030 1 792 69 69 LEU HD2 H 0.999 0.030 1 793 69 69 LEU C C 177.831 0.300 1 794 69 69 LEU CA C 58.962 0.300 1 795 69 69 LEU CB C 41.499 0.300 1 796 69 69 LEU CG C 27.038 0.300 1 797 69 69 LEU CD1 C 23.271 0.300 2 798 69 69 LEU CD2 C 25.703 0.300 2 799 69 69 LEU N N 124.575 0.300 1 800 70 70 TRP H H 8.185 0.030 1 801 70 70 TRP HA H 4.404 0.030 1 802 70 70 TRP HB2 H 3.524 0.030 2 803 70 70 TRP HB3 H 3.290 0.030 2 804 70 70 TRP HD1 H 7.541 0.030 1 805 70 70 TRP HE1 H 10.350 0.030 1 806 70 70 TRP HE3 H 7.380 0.030 1 807 70 70 TRP HZ2 H 7.527 0.030 1 808 70 70 TRP HH2 H 7.278 0.030 1 809 70 70 TRP C C 177.758 0.300 1 810 70 70 TRP CA C 59.505 0.300 1 811 70 70 TRP CB C 26.882 0.300 1 812 70 70 TRP CD1 C 127.874 0.300 1 813 70 70 TRP CE3 C 120.608 0.300 1 814 70 70 TRP CZ2 C 114.692 0.300 1 815 70 70 TRP CZ3 C 122.436 0.300 1 816 70 70 TRP CH2 C 124.918 0.300 1 817 70 70 TRP N N 114.296 0.300 1 818 70 70 TRP NE1 N 129.935 0.300 1 819 71 71 LYS H H 5.984 0.030 1 820 71 71 LYS HA H 3.581 0.030 1 821 71 71 LYS HB2 H 1.410 0.030 2 822 71 71 LYS HB3 H 0.280 0.030 2 823 71 71 LYS HG2 H 1.060 0.030 2 824 71 71 LYS HG3 H 0.800 0.030 2 825 71 71 LYS HD2 H 1.569 0.030 2 826 71 71 LYS HD3 H 1.422 0.030 2 827 71 71 LYS HE2 H 2.841 0.030 2 828 71 71 LYS HE3 H 2.723 0.030 2 829 71 71 LYS C C 177.564 0.300 1 830 71 71 LYS CA C 57.585 0.300 1 831 71 71 LYS CB C 30.885 0.300 1 832 71 71 LYS CG C 24.618 0.300 1 833 71 71 LYS CD C 28.319 0.300 1 834 71 71 LYS CE C 42.118 0.300 1 835 71 71 LYS N N 124.771 0.300 1 836 72 72 ARG H H 7.879 0.030 1 837 72 72 ARG HA H 3.424 0.030 1 838 72 72 ARG HB2 H 1.766 0.030 2 839 72 72 ARG HB3 H 1.470 0.030 2 840 72 72 ARG HG2 H 0.942 0.030 2 841 72 72 ARG HG3 H -0.117 0.030 2 842 72 72 ARG HD2 H 3.040 0.030 2 843 72 72 ARG HD3 H 2.619 0.030 2 844 72 72 ARG HE H 6.482 0.030 1 845 72 72 ARG C C 178.851 0.300 1 846 72 72 ARG CA C 60.585 0.300 1 847 72 72 ARG CB C 30.750 0.300 1 848 72 72 ARG CG C 28.633 0.300 1 849 72 72 ARG CD C 44.130 0.300 1 850 72 72 ARG N N 119.681 0.300 1 851 72 72 ARG NE N 84.897 0.300 1 852 73 73 ASN H H 8.492 0.030 1 853 73 73 ASN HA H 4.694 0.030 1 854 73 73 ASN HB2 H 2.947 0.030 2 855 73 73 ASN HB3 H 2.491 0.030 2 856 73 73 ASN HD21 H 7.817 0.030 2 857 73 73 ASN HD22 H 7.080 0.030 2 858 73 73 ASN C C 177.394 0.300 1 859 73 73 ASN CA C 55.820 0.300 1 860 73 73 ASN CB C 37.357 0.300 1 861 73 73 ASN N N 116.226 0.300 1 862 73 73 ASN ND2 N 110.406 0.300 1 863 74 74 GLU H H 7.953 0.030 1 864 74 74 GLU HA H 4.032 0.030 1 865 74 74 GLU HB2 H 2.298 0.030 1 866 74 74 GLU HB3 H 2.298 0.030 1 867 74 74 GLU HG2 H 2.497 0.030 2 868 74 74 GLU HG3 H 2.337 0.030 2 869 74 74 GLU C C 179.409 0.300 1 870 74 74 GLU CA C 60.158 0.300 1 871 74 74 GLU CB C 29.929 0.300 1 872 74 74 GLU CG C 36.405 0.300 1 873 74 74 GLU N N 122.646 0.300 1 874 75 75 LEU H H 8.486 0.030 1 875 75 75 LEU HA H 4.245 0.030 1 876 75 75 LEU HB2 H 2.350 0.030 2 877 75 75 LEU HB3 H 1.756 0.030 2 878 75 75 LEU HG H 1.994 0.030 1 879 75 75 LEU HD1 H 1.043 0.030 1 880 75 75 LEU HD2 H 0.995 0.030 1 881 75 75 LEU C C 180.890 0.300 1 882 75 75 LEU CA C 58.106 0.300 1 883 75 75 LEU CB C 42.124 0.300 1 884 75 75 LEU CG C 27.192 0.300 1 885 75 75 LEU CD1 C 22.532 0.300 2 886 75 75 LEU CD2 C 26.576 0.300 2 887 75 75 LEU N N 119.795 0.300 1 888 76 76 LYS H H 8.921 0.030 1 889 76 76 LYS HA H 4.052 0.030 1 890 76 76 LYS HB2 H 2.220 0.030 2 891 76 76 LYS HB3 H 1.822 0.030 2 892 76 76 LYS HG2 H 2.472 0.030 2 893 76 76 LYS HG3 H 1.433 0.030 2 894 76 76 LYS HD2 H 2.075 0.030 2 895 76 76 LYS HD3 H 1.862 0.030 2 896 76 76 LYS HE2 H 3.284 0.030 2 897 76 76 LYS HE3 H 2.981 0.030 2 898 76 76 LYS C C 178.244 0.300 1 899 76 76 LYS CA C 61.407 0.300 1 900 76 76 LYS CB C 31.655 0.300 1 901 76 76 LYS CG C 28.939 0.300 1 902 76 76 LYS CD C 28.800 0.300 1 903 76 76 LYS CE C 43.120 0.300 1 904 76 76 LYS N N 119.354 0.300 1 905 77 77 LYS H H 8.746 0.030 1 906 77 77 LYS HA H 4.199 0.030 1 907 77 77 LYS HB2 H 1.964 0.030 2 908 77 77 LYS HB3 H 1.917 0.030 2 909 77 77 LYS HG2 H 1.286 0.030 2 910 77 77 LYS HG3 H 1.135 0.030 2 911 77 77 LYS HD2 H 1.483 0.030 2 912 77 77 LYS HD3 H 1.411 0.030 2 913 77 77 LYS HE2 H 2.262 0.030 2 914 77 77 LYS HE3 H 2.144 0.030 2 915 77 77 LYS C C 180.599 0.300 1 916 77 77 LYS CA C 60.564 0.300 1 917 77 77 LYS CB C 32.397 0.300 1 918 77 77 LYS CG C 26.644 0.300 1 919 77 77 LYS CD C 29.703 0.300 1 920 77 77 LYS CE C 41.678 0.300 1 921 77 77 LYS N N 122.101 0.300 1 922 78 78 GLN H H 8.008 0.030 1 923 78 78 GLN HA H 4.102 0.030 1 924 78 78 GLN HB2 H 2.279 0.030 1 925 78 78 GLN HB3 H 2.279 0.030 1 926 78 78 GLN HG2 H 2.584 0.030 2 927 78 78 GLN HG3 H 2.509 0.030 2 928 78 78 GLN HE21 H 7.591 0.030 2 929 78 78 GLN HE22 H 6.830 0.030 2 930 78 78 GLN C C 176.714 0.300 1 931 78 78 GLN CA C 58.896 0.300 1 932 78 78 GLN CB C 28.158 0.300 1 933 78 78 GLN CG C 33.860 0.300 1 934 78 78 GLN N N 121.005 0.300 1 935 78 78 GLN NE2 N 111.332 0.300 1 936 79 79 ALA H H 7.623 0.030 1 937 79 79 ALA HA H 4.278 0.030 1 938 79 79 ALA HB H 1.118 0.030 1 939 79 79 ALA C C 175.913 0.300 1 940 79 79 ALA CA C 51.882 0.300 1 941 79 79 ALA CB C 20.181 0.300 1 942 79 79 ALA N N 118.253 0.300 1 943 80 80 ARG H H 7.952 0.030 1 944 80 80 ARG HA H 4.185 0.030 1 945 80 80 ARG HB2 H 2.408 0.030 2 946 80 80 ARG HB3 H 2.131 0.030 2 947 80 80 ARG HG2 H 1.738 0.030 2 948 80 80 ARG HG3 H 1.615 0.030 2 949 80 80 ARG HD2 H 3.284 0.030 2 950 80 80 ARG HD3 H 3.173 0.030 2 951 80 80 ARG HE H 7.007 0.030 1 952 80 80 ARG C C 173.801 0.300 1 953 80 80 ARG CA C 58.088 0.300 1 954 80 80 ARG CB C 26.375 0.300 1 955 80 80 ARG CG C 27.455 0.300 1 956 80 80 ARG CD C 43.997 0.300 1 957 80 80 ARG N N 114.443 0.300 1 958 80 80 ARG NE N 85.599 0.300 1 959 81 81 LEU H H 8.451 0.030 1 960 81 81 LEU HA H 4.899 0.030 1 961 81 81 LEU HB2 H 2.125 0.030 2 962 81 81 LEU HB3 H 1.425 0.030 2 963 81 81 LEU HG H 1.904 0.030 1 964 81 81 LEU HD1 H 0.973 0.030 1 965 81 81 LEU HD2 H 1.015 0.030 1 966 81 81 LEU C C 174.578 0.300 1 967 81 81 LEU CA C 53.035 0.300 1 968 81 81 LEU CB C 44.307 0.300 1 969 81 81 LEU CG C 25.872 0.300 1 970 81 81 LEU CD1 C 23.496 0.300 2 971 81 81 LEU CD2 C 27.351 0.300 2 972 81 81 LEU N N 113.543 0.300 1 973 82 82 PHE H H 7.867 0.030 1 974 82 82 PHE HA H 4.685 0.030 1 975 82 82 PHE HB2 H 3.118 0.030 2 976 82 82 PHE HB3 H 2.691 0.030 2 977 82 82 PHE HD1 H 7.181 0.030 1 978 82 82 PHE HD2 H 7.181 0.030 1 979 82 82 PHE HE1 H 7.365 0.030 1 980 82 82 PHE HE2 H 7.365 0.030 1 981 82 82 PHE HZ H 7.398 0.030 1 982 82 82 PHE C C 173.947 0.300 1 983 82 82 PHE CA C 57.671 0.300 1 984 82 82 PHE CB C 41.581 0.300 1 985 82 82 PHE CD1 C 131.925 0.300 1 986 82 82 PHE CD2 C 131.925 0.300 1 987 82 82 PHE CE1 C 131.771 0.300 1 988 82 82 PHE CE2 C 131.771 0.300 1 989 82 82 PHE CZ C 130.602 0.300 1 990 82 82 PHE N N 121.278 0.300 1 991 83 83 SER H H 8.150 0.030 1 992 83 83 SER HA H 4.393 0.030 1 993 83 83 SER HB2 H 3.709 0.030 2 994 83 83 SER HB3 H 3.646 0.030 2 995 83 83 SER C C 172.879 0.300 1 996 83 83 SER CA C 57.522 0.300 1 997 83 83 SER CB C 64.145 0.300 1 998 83 83 SER N N 122.918 0.300 1 999 84 84 GLY H H 7.496 0.030 1 1000 84 84 GLY HA2 H 4.006 0.030 1 1001 84 84 GLY HA3 H 4.006 0.030 1 1002 84 84 GLY C C 171.131 0.300 1 1003 84 84 GLY CA C 44.639 0.300 1 1004 84 84 GLY N N 111.015 0.300 1 1005 85 85 PRO HA H 4.495 0.030 1 1006 85 85 PRO HB2 H 2.348 0.030 2 1007 85 85 PRO HB3 H 2.049 0.030 2 1008 85 85 PRO HG2 H 2.082 0.030 1 1009 85 85 PRO HG3 H 2.082 0.030 1 1010 85 85 PRO HD2 H 3.691 0.030 2 1011 85 85 PRO HD3 H 3.638 0.030 2 1012 85 85 PRO C C 176.957 0.300 1 1013 85 85 PRO CA C 63.354 0.300 1 1014 85 85 PRO CB C 32.292 0.300 1 1015 85 85 PRO CG C 27.200 0.300 1 1016 85 85 PRO CD C 49.787 0.300 1 1017 86 86 SER H H 8.546 0.030 1 1018 86 86 SER HA H 4.530 0.030 1 1019 86 86 SER HB2 H 3.961 0.030 2 1020 86 86 SER HB3 H 3.912 0.030 2 1021 86 86 SER C C 174.190 0.300 1 1022 86 86 SER CA C 58.578 0.300 1 1023 86 86 SER CB C 63.967 0.300 1 1024 86 86 SER N N 116.133 0.300 1 1025 87 87 SER H H 8.309 0.030 1 1026 87 87 SER HA H 4.530 0.030 1 1027 87 87 SER HB2 H 3.892 0.030 1 1028 87 87 SER HB3 H 3.892 0.030 1 1029 87 87 SER C C 173.510 0.300 1 1030 87 87 SER CA C 58.589 0.300 1 1031 87 87 SER CB C 63.968 0.300 1 1032 87 87 SER N N 117.604 0.300 1 1033 88 88 GLY H H 8.063 0.030 1 1034 88 88 GLY HA2 H 3.836 0.030 2 1035 88 88 GLY HA3 H 3.783 0.030 2 1036 88 88 GLY C C 178.560 0.300 1 1037 88 88 GLY CA C 46.293 0.300 1 1038 88 88 GLY N N 116.787 0.300 1 stop_ save_