data_11233 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SH3 domain of human KIAA1783 protein ; _BMRB_accession_number 11233 _BMRB_flat_file_name bmr11233.str _Entry_type original _Submission_date 2010-07-23 _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 Kurosaki C. . . 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" 436 "13C chemical shifts" 338 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-03 original author . stop_ _Original_release_date 2011-08-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the SH3 domain of human KIAA1783 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 Kurosaki C. . . 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 'KIAA1783 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 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 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GSSGSSGSGYVIALRSYITD NCSLLSFHRGDLIKLLPVAT LEPGWQFGSAGGRSGLFPAD IVQPAAAPDFSFSKEQRSGS GPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 GLY 10 TYR 11 VAL 12 ILE 13 ALA 14 LEU 15 ARG 16 SER 17 TYR 18 ILE 19 THR 20 ASP 21 ASN 22 CYS 23 SER 24 LEU 25 LEU 26 SER 27 PHE 28 HIS 29 ARG 30 GLY 31 ASP 32 LEU 33 ILE 34 LYS 35 LEU 36 LEU 37 PRO 38 VAL 39 ALA 40 THR 41 LEU 42 GLU 43 PRO 44 GLY 45 TRP 46 GLN 47 PHE 48 GLY 49 SER 50 ALA 51 GLY 52 GLY 53 ARG 54 SER 55 GLY 56 LEU 57 PHE 58 PRO 59 ALA 60 ASP 61 ILE 62 VAL 63 GLN 64 PRO 65 ALA 66 ALA 67 ALA 68 PRO 69 ASP 70 PHE 71 SER 72 PHE 73 SER 74 LYS 75 GLU 76 GLN 77 ARG 78 SER 79 GLY 80 SER 81 GLY 82 PRO 83 SER 84 SER 85 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-15 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 2DLP "Solution Structure Of The Sh3 Domain Of Human Kiaa1783 Protein" 100.00 85 100.00 100.00 2.89e-51 DBJ BAB47412 "KIAA1783 protein [Homo sapiens]" 84.71 1560 100.00 100.00 4.55e-39 DBJ BAG10147 "KIAA1783 protein [synthetic construct]" 84.71 3096 100.00 100.00 6.06e-39 GB EAW89288 "hCG1987119, isoform CRA_c [Homo sapiens]" 84.71 1530 100.00 100.00 3.13e-39 REF NP_001296171 "myosin XVB [Homo sapiens]" 84.71 3058 100.00 100.00 6.28e-39 REF XP_001095714 "PREDICTED: myosin-XV-like [Macaca mulatta]" 84.71 2928 98.61 98.61 3.19e-38 REF XP_002827884 "PREDICTED: unconventional myosin-XVB-like, partial [Pongo abelii]" 84.71 1269 100.00 100.00 2.20e-39 REF XP_004041092 "PREDICTED: unconventional myosin-XV-like [Gorilla gorilla gorilla]" 84.71 3023 100.00 100.00 7.09e-39 REF XP_009431703 "PREDICTED: LOW QUALITY PROTEIN: unconventional myosin-XVB-like [Pan troglodytes]" 84.71 1492 98.61 100.00 9.52e-39 SP Q96JP2 "RecName: Full=Unconventional myosin-XVB; AltName: Full=Myosin XVBP; AltName: Full=Unconventional myosin-15B" 84.71 1530 100.00 100.00 3.45e-39 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 P051101-05 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.15mM 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 1.15 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 700 _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 'SH3 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 8 8 SER HA H 4.416 0.030 1 2 8 8 SER HB2 H 3.984 0.030 2 3 8 8 SER HB3 H 3.898 0.030 2 4 8 8 SER C C 172.719 0.300 1 5 8 8 SER CA C 56.107 0.300 1 6 8 8 SER CB C 62.174 0.300 1 7 9 9 GLY H H 8.482 0.030 1 8 9 9 GLY HA2 H 3.732 0.030 2 9 9 9 GLY HA3 H 4.141 0.030 2 10 9 9 GLY C C 170.031 0.300 1 11 9 9 GLY CA C 42.754 0.300 1 12 9 9 GLY N N 109.995 0.300 1 13 10 10 TYR H H 8.460 0.030 1 14 10 10 TYR HA H 5.362 0.030 1 15 10 10 TYR HB2 H 2.592 0.030 2 16 10 10 TYR HB3 H 2.545 0.030 2 17 10 10 TYR HD1 H 6.863 0.030 1 18 10 10 TYR HD2 H 6.863 0.030 1 19 10 10 TYR HE1 H 6.771 0.030 1 20 10 10 TYR HE2 H 6.771 0.030 1 21 10 10 TYR C C 173.502 0.300 1 22 10 10 TYR CA C 54.575 0.300 1 23 10 10 TYR CB C 39.959 0.300 1 24 10 10 TYR CD1 C 130.635 0.300 1 25 10 10 TYR CD2 C 130.635 0.300 1 26 10 10 TYR CE1 C 115.315 0.300 1 27 10 10 TYR CE2 C 115.315 0.300 1 28 10 10 TYR N N 118.517 0.300 1 29 11 11 VAL H H 9.137 0.030 1 30 11 11 VAL HA H 4.886 0.030 1 31 11 11 VAL HB H 1.849 0.030 1 32 11 11 VAL HG1 H 0.697 0.030 1 33 11 11 VAL HG2 H 0.497 0.030 1 34 11 11 VAL C C 170.103 0.300 1 35 11 11 VAL CA C 55.986 0.300 1 36 11 11 VAL CB C 33.474 0.300 1 37 11 11 VAL CG1 C 19.591 0.300 2 38 11 11 VAL CG2 C 16.771 0.300 2 39 11 11 VAL N N 114.177 0.300 1 40 12 12 ILE H H 9.149 0.030 1 41 12 12 ILE HA H 5.002 0.030 1 42 12 12 ILE HB H 1.286 0.030 1 43 12 12 ILE HD1 H 0.702 0.030 1 44 12 12 ILE HG12 H 1.220 0.030 2 45 12 12 ILE HG13 H 0.765 0.030 2 46 12 12 ILE HG2 H 0.700 0.030 1 47 12 12 ILE C C 172.236 0.300 1 48 12 12 ILE CA C 55.186 0.300 1 49 12 12 ILE CB C 39.317 0.300 1 50 12 12 ILE CD1 C 11.338 0.300 1 51 12 12 ILE CG1 C 26.074 0.300 1 52 12 12 ILE CG2 C 13.606 0.300 1 53 12 12 ILE N N 119.103 0.300 1 54 13 13 ALA H H 8.062 0.030 1 55 13 13 ALA HA H 4.192 0.030 1 56 13 13 ALA HB H 1.306 0.030 1 57 13 13 ALA C C 176.860 0.300 1 58 13 13 ALA CA C 49.901 0.300 1 59 13 13 ALA CB C 18.335 0.300 1 60 13 13 ALA N N 126.490 0.300 1 61 14 14 LEU H H 9.544 0.030 1 62 14 14 LEU HA H 4.165 0.030 1 63 14 14 LEU HB2 H 1.468 0.030 1 64 14 14 LEU HB3 H 1.468 0.030 1 65 14 14 LEU HD1 H 0.667 0.030 1 66 14 14 LEU HD2 H 0.665 0.030 1 67 14 14 LEU HG H 1.346 0.030 1 68 14 14 LEU C C 173.904 0.300 1 69 14 14 LEU CA C 53.047 0.300 1 70 14 14 LEU CB C 40.218 0.300 1 71 14 14 LEU CD1 C 22.633 0.300 2 72 14 14 LEU CD2 C 19.434 0.300 2 73 14 14 LEU CG C 24.511 0.300 1 74 14 14 LEU N N 126.384 0.300 1 75 15 15 ARG H H 7.493 0.030 1 76 15 15 ARG HA H 4.482 0.030 1 77 15 15 ARG HB2 H 1.641 0.030 2 78 15 15 ARG HB3 H 1.991 0.030 2 79 15 15 ARG HD2 H 3.140 0.030 2 80 15 15 ARG HD3 H 3.213 0.030 2 81 15 15 ARG HG2 H 1.489 0.030 2 82 15 15 ARG HG3 H 1.611 0.030 2 83 15 15 ARG C C 171.013 0.300 1 84 15 15 ARG CA C 51.070 0.300 1 85 15 15 ARG CB C 31.559 0.300 1 86 15 15 ARG CD C 40.979 0.300 1 87 15 15 ARG CG C 23.899 0.300 1 88 15 15 ARG N N 113.681 0.300 1 89 16 16 SER H H 8.569 0.030 1 90 16 16 SER HA H 4.408 0.030 1 91 16 16 SER HB2 H 3.831 0.030 1 92 16 16 SER HB3 H 3.831 0.030 1 93 16 16 SER C C 169.724 0.300 1 94 16 16 SER CA C 56.107 0.300 1 95 16 16 SER CB C 60.760 0.300 1 96 16 16 SER N N 114.770 0.300 1 97 17 17 TYR H H 8.452 0.030 1 98 17 17 TYR HA H 4.280 0.030 1 99 17 17 TYR HB2 H 1.472 0.030 2 100 17 17 TYR HB3 H 1.962 0.030 2 101 17 17 TYR HD1 H 6.916 0.030 1 102 17 17 TYR HD2 H 6.916 0.030 1 103 17 17 TYR HE1 H 6.820 0.030 1 104 17 17 TYR HE2 H 6.820 0.030 1 105 17 17 TYR C C 169.156 0.300 1 106 17 17 TYR CA C 54.860 0.300 1 107 17 17 TYR CB C 37.632 0.300 1 108 17 17 TYR CD1 C 131.309 0.300 1 109 17 17 TYR CD2 C 131.309 0.300 1 110 17 17 TYR CE1 C 115.418 0.300 1 111 17 17 TYR CE2 C 115.418 0.300 1 112 17 17 TYR N N 128.239 0.300 1 113 18 18 ILE H H 7.875 0.030 1 114 18 18 ILE HA H 4.037 0.030 1 115 18 18 ILE HB H 1.574 0.030 1 116 18 18 ILE HD1 H 0.342 0.030 1 117 18 18 ILE HG12 H 1.132 0.030 2 118 18 18 ILE HG13 H 0.852 0.030 2 119 18 18 ILE HG2 H 0.586 0.030 1 120 18 18 ILE C C 173.025 0.300 1 121 18 18 ILE CA C 56.800 0.300 1 122 18 18 ILE CB C 34.981 0.300 1 123 18 18 ILE CD1 C 8.525 0.300 1 124 18 18 ILE CG1 C 23.867 0.300 1 125 18 18 ILE CG2 C 14.455 0.300 1 126 18 18 ILE N N 125.747 0.300 1 127 19 19 THR H H 7.721 0.030 1 128 19 19 THR HA H 4.377 0.030 1 129 19 19 THR HB H 3.878 0.030 1 130 19 19 THR HG2 H 0.527 0.030 1 131 19 19 THR C C 170.192 0.300 1 132 19 19 THR CA C 56.783 0.300 1 133 19 19 THR CB C 68.547 0.300 1 134 19 19 THR CG2 C 17.452 0.300 1 135 19 19 THR N N 119.501 0.300 1 136 20 20 ASP H H 8.215 0.030 1 137 20 20 ASP HA H 4.606 0.030 1 138 20 20 ASP HB2 H 2.542 0.030 1 139 20 20 ASP HB3 H 2.542 0.030 1 140 20 20 ASP C C 172.698 0.300 1 141 20 20 ASP CA C 50.543 0.300 1 142 20 20 ASP CB C 38.018 0.300 1 143 20 20 ASP N N 121.500 0.300 1 144 21 21 ASN H H 8.071 0.030 1 145 21 21 ASN HA H 4.599 0.030 1 146 21 21 ASN HB2 H 2.706 0.030 1 147 21 21 ASN HB3 H 2.706 0.030 1 148 21 21 ASN HD21 H 7.707 0.030 2 149 21 21 ASN HD22 H 6.969 0.030 2 150 21 21 ASN C C 174.273 0.300 1 151 21 21 ASN CA C 50.537 0.300 1 152 21 21 ASN CB C 37.247 0.300 1 153 21 21 ASN N N 120.341 0.300 1 154 21 21 ASN ND2 N 113.235 0.300 1 155 22 22 CYS HA H 4.323 0.030 1 156 22 22 CYS HB2 H 3.026 0.030 2 157 22 22 CYS HB3 H 2.998 0.030 2 158 22 22 CYS C C 172.691 0.300 1 159 22 22 CYS CA C 58.325 0.300 1 160 22 22 CYS CB C 24.649 0.300 1 161 23 23 SER H H 8.564 0.030 1 162 23 23 SER HA H 4.520 0.030 1 163 23 23 SER HB2 H 3.876 0.030 2 164 23 23 SER HB3 H 3.776 0.030 2 165 23 23 SER C C 171.390 0.300 1 166 23 23 SER CA C 57.186 0.300 1 167 23 23 SER CB C 61.366 0.300 1 168 23 23 SER N N 116.136 0.300 1 169 24 24 LEU H H 7.806 0.030 1 170 24 24 LEU HA H 5.211 0.030 1 171 24 24 LEU HB2 H 1.848 0.030 1 172 24 24 LEU HB3 H 1.848 0.030 1 173 24 24 LEU HD1 H 1.062 0.030 1 174 24 24 LEU HD2 H 0.806 0.030 1 175 24 24 LEU HG H 1.458 0.030 1 176 24 24 LEU C C 173.924 0.300 1 177 24 24 LEU CA C 50.735 0.300 1 178 24 24 LEU CB C 40.346 0.300 1 179 24 24 LEU CD1 C 22.327 0.300 2 180 24 24 LEU CD2 C 20.670 0.300 2 181 24 24 LEU CG C 24.744 0.300 1 182 24 24 LEU N N 122.252 0.300 1 183 25 25 LEU H H 9.093 0.030 1 184 25 25 LEU HA H 4.154 0.030 1 185 25 25 LEU HB2 H 1.763 0.030 2 186 25 25 LEU HB3 H 1.080 0.030 2 187 25 25 LEU HD1 H 0.856 0.030 1 188 25 25 LEU HD2 H 0.603 0.030 1 189 25 25 LEU HG H 1.637 0.030 1 190 25 25 LEU C C 171.244 0.300 1 191 25 25 LEU CA C 51.433 0.300 1 192 25 25 LEU CB C 41.731 0.300 1 193 25 25 LEU CD1 C 21.309 0.300 2 194 25 25 LEU CD2 C 23.164 0.300 2 195 25 25 LEU CG C 24.481 0.300 1 196 25 25 LEU N N 125.170 0.300 1 197 26 26 SER H H 7.046 0.030 1 198 26 26 SER HA H 5.183 0.030 1 199 26 26 SER HB2 H 3.674 0.030 1 200 26 26 SER HB3 H 3.674 0.030 1 201 26 26 SER C C 171.921 0.300 1 202 26 26 SER CA C 53.527 0.300 1 203 26 26 SER CB C 62.996 0.300 1 204 26 26 SER N N 114.607 0.300 1 205 27 27 PHE H H 8.115 0.030 1 206 27 27 PHE HA H 4.534 0.030 1 207 27 27 PHE HB2 H 3.018 0.030 2 208 27 27 PHE HB3 H 3.179 0.030 2 209 27 27 PHE HD1 H 6.461 0.030 1 210 27 27 PHE HD2 H 6.461 0.030 1 211 27 27 PHE HE1 H 6.764 0.030 1 212 27 27 PHE HE2 H 6.764 0.030 1 213 27 27 PHE HZ H 6.450 0.030 1 214 27 27 PHE C C 170.576 0.300 1 215 27 27 PHE CA C 53.349 0.300 1 216 27 27 PHE CB C 36.574 0.300 1 217 27 27 PHE CD1 C 129.632 0.300 1 218 27 27 PHE CD2 C 129.632 0.300 1 219 27 27 PHE CE1 C 128.665 0.300 1 220 27 27 PHE CE2 C 128.665 0.300 1 221 27 27 PHE CZ C 125.731 0.300 1 222 27 27 PHE N N 118.882 0.300 1 223 28 28 HIS H H 9.116 0.030 1 224 28 28 HIS HA H 4.802 0.030 1 225 28 28 HIS HB2 H 3.050 0.030 2 226 28 28 HIS HB3 H 2.862 0.030 2 227 28 28 HIS HD2 H 7.035 0.030 1 228 28 28 HIS HE1 H 7.838 0.030 1 229 28 28 HIS C C 172.046 0.300 1 230 28 28 HIS CA C 51.977 0.300 1 231 28 28 HIS CB C 29.836 0.300 1 232 28 28 HIS CD2 C 117.369 0.300 1 233 28 28 HIS CE1 C 134.974 0.300 1 234 28 28 HIS N N 118.507 0.300 1 235 29 29 ARG H H 8.091 0.030 1 236 29 29 ARG HA H 3.200 0.030 1 237 29 29 ARG HB2 H 1.610 0.030 2 238 29 29 ARG HB3 H 1.526 0.030 2 239 29 29 ARG HD2 H 3.085 0.030 2 240 29 29 ARG HD3 H 3.160 0.030 2 241 29 29 ARG HG2 H 1.298 0.030 1 242 29 29 ARG HG3 H 1.298 0.030 1 243 29 29 ARG C C 173.750 0.300 1 244 29 29 ARG CA C 55.889 0.300 1 245 29 29 ARG CB C 27.478 0.300 1 246 29 29 ARG CD C 40.939 0.300 1 247 29 29 ARG CG C 24.118 0.300 1 248 29 29 ARG N N 121.807 0.300 1 249 30 30 GLY H H 8.852 0.030 1 250 30 30 GLY HA2 H 3.389 0.030 2 251 30 30 GLY HA3 H 4.315 0.030 2 252 30 30 GLY C C 170.712 0.300 1 253 30 30 GLY CA C 42.239 0.300 1 254 30 30 GLY N N 115.708 0.300 1 255 31 31 ASP H H 8.076 0.030 1 256 31 31 ASP HA H 4.429 0.030 1 257 31 31 ASP HB2 H 2.358 0.030 2 258 31 31 ASP HB3 H 2.723 0.030 2 259 31 31 ASP C C 171.910 0.300 1 260 31 31 ASP CA C 52.633 0.300 1 261 31 31 ASP CB C 38.284 0.300 1 262 31 31 ASP N N 121.427 0.300 1 263 32 32 LEU H H 7.933 0.030 1 264 32 32 LEU HA H 4.765 0.030 1 265 32 32 LEU HB2 H 1.517 0.030 2 266 32 32 LEU HB3 H 1.452 0.030 2 267 32 32 LEU HD1 H 0.655 0.030 1 268 32 32 LEU HD2 H 0.594 0.030 1 269 32 32 LEU HG H 1.498 0.030 1 270 32 32 LEU C C 174.108 0.300 1 271 32 32 LEU CA C 51.240 0.300 1 272 32 32 LEU CB C 41.136 0.300 1 273 32 32 LEU CD1 C 22.097 0.300 2 274 32 32 LEU CD2 C 22.135 0.300 2 275 32 32 LEU CG C 24.815 0.300 1 276 32 32 LEU N N 120.477 0.300 1 277 33 33 ILE H H 9.161 0.030 1 278 33 33 ILE HA H 4.156 0.030 1 279 33 33 ILE HB H 1.049 0.030 1 280 33 33 ILE HD1 H -1.006 0.030 1 281 33 33 ILE HG12 H -0.080 0.030 2 282 33 33 ILE HG13 H 0.606 0.030 2 283 33 33 ILE HG2 H 0.160 0.030 1 284 33 33 ILE C C 171.601 0.300 1 285 33 33 ILE CA C 57.649 0.300 1 286 33 33 ILE CB C 38.465 0.300 1 287 33 33 ILE CD1 C 11.187 0.300 1 288 33 33 ILE CG1 C 24.863 0.300 1 289 33 33 ILE CG2 C 15.407 0.300 1 290 33 33 ILE N N 127.312 0.300 1 291 34 34 LYS H H 8.375 0.030 1 292 34 34 LYS HA H 3.875 0.030 1 293 34 34 LYS HB2 H 1.400 0.030 2 294 34 34 LYS HB3 H 1.785 0.030 2 295 34 34 LYS HD2 H 1.397 0.030 1 296 34 34 LYS HD3 H 1.397 0.030 1 297 34 34 LYS HE2 H 2.833 0.030 1 298 34 34 LYS HE3 H 2.833 0.030 1 299 34 34 LYS HG2 H 1.046 0.030 2 300 34 34 LYS HG3 H 0.653 0.030 2 301 34 34 LYS C C 173.322 0.300 1 302 34 34 LYS CA C 52.148 0.300 1 303 34 34 LYS CB C 31.717 0.300 1 304 34 34 LYS CD C 26.838 0.300 1 305 34 34 LYS CE C 39.884 0.300 1 306 34 34 LYS CG C 22.174 0.300 1 307 34 34 LYS N N 128.171 0.300 1 308 35 35 LEU H H 8.204 0.030 1 309 35 35 LEU HA H 4.494 0.030 1 310 35 35 LEU HB2 H 1.582 0.030 2 311 35 35 LEU HB3 H 1.285 0.030 2 312 35 35 LEU HD1 H 0.771 0.030 1 313 35 35 LEU HD2 H 0.712 0.030 1 314 35 35 LEU HG H 1.378 0.030 1 315 35 35 LEU C C 174.098 0.300 1 316 35 35 LEU CA C 52.708 0.300 1 317 35 35 LEU CB C 39.276 0.300 1 318 35 35 LEU CD1 C 20.225 0.300 2 319 35 35 LEU CD2 C 22.709 0.300 2 320 35 35 LEU CG C 24.159 0.300 1 321 35 35 LEU N N 126.330 0.300 1 322 36 36 LEU H H 8.156 0.030 1 323 36 36 LEU HA H 4.938 0.030 1 324 36 36 LEU HB2 H 1.534 0.030 1 325 36 36 LEU HB3 H 1.534 0.030 1 326 36 36 LEU HD1 H 0.677 0.030 1 327 36 36 LEU HD2 H 0.838 0.030 1 328 36 36 LEU HG H 1.470 0.030 1 329 36 36 LEU C C 171.837 0.300 1 330 36 36 LEU CA C 48.824 0.300 1 331 36 36 LEU CB C 42.087 0.300 1 332 36 36 LEU CD1 C 23.372 0.300 2 333 36 36 LEU CD2 C 20.552 0.300 2 334 36 36 LEU CG C 24.243 0.300 1 335 36 36 LEU N N 123.314 0.300 1 336 37 37 PRO HA H 4.462 0.030 1 337 37 37 PRO HB2 H 1.823 0.030 2 338 37 37 PRO HB3 H 2.076 0.030 2 339 37 37 PRO HD2 H 3.663 0.030 2 340 37 37 PRO HD3 H 3.593 0.030 2 341 37 37 PRO HG2 H 2.003 0.030 2 342 37 37 PRO HG3 H 1.923 0.030 2 343 37 37 PRO C C 173.787 0.300 1 344 37 37 PRO CA C 60.182 0.300 1 345 37 37 PRO CB C 29.156 0.300 1 346 37 37 PRO CD C 47.823 0.300 1 347 37 37 PRO CG C 24.768 0.300 1 348 38 38 VAL H H 7.900 0.030 1 349 38 38 VAL HA H 4.116 0.030 1 350 38 38 VAL HB H 1.692 0.030 1 351 38 38 VAL HG1 H 0.493 0.030 1 352 38 38 VAL HG2 H 0.493 0.030 1 353 38 38 VAL C C 172.539 0.300 1 354 38 38 VAL CA C 57.927 0.300 1 355 38 38 VAL CB C 32.100 0.300 1 356 38 38 VAL CG1 C 18.543 0.300 2 357 38 38 VAL CG2 C 17.858 0.300 2 358 38 38 VAL N N 119.071 0.300 1 359 39 39 ALA H H 8.281 0.030 1 360 39 39 ALA HA H 4.064 0.030 1 361 39 39 ALA HB H 1.285 0.030 1 362 39 39 ALA C C 175.507 0.300 1 363 39 39 ALA CA C 51.898 0.300 1 364 39 39 ALA CB C 16.543 0.300 1 365 39 39 ALA N N 126.811 0.300 1 366 40 40 THR H H 7.300 0.030 1 367 40 40 THR HA H 4.238 0.030 1 368 40 40 THR HB H 3.959 0.030 1 369 40 40 THR HG2 H 0.973 0.030 1 370 40 40 THR C C 169.977 0.300 1 371 40 40 THR CA C 58.157 0.300 1 372 40 40 THR CB C 67.390 0.300 1 373 40 40 THR CG2 C 18.691 0.300 1 374 40 40 THR N N 109.504 0.300 1 375 41 41 LEU H H 7.943 0.030 1 376 41 41 LEU HA H 4.231 0.030 1 377 41 41 LEU HB2 H 1.336 0.030 2 378 41 41 LEU HB3 H 1.456 0.030 2 379 41 41 LEU HD1 H 0.783 0.030 1 380 41 41 LEU HD2 H 0.730 0.030 1 381 41 41 LEU HG H 1.388 0.030 1 382 41 41 LEU C C 174.036 0.300 1 383 41 41 LEU CA C 51.467 0.300 1 384 41 41 LEU CB C 41.963 0.300 1 385 41 41 LEU CD1 C 22.097 0.300 2 386 41 41 LEU CD2 C 21.862 0.300 2 387 41 41 LEU CG C 23.878 0.300 1 388 41 41 LEU N N 125.332 0.300 1 389 42 42 GLU H H 8.569 0.030 1 390 42 42 GLU HA H 4.410 0.030 1 391 42 42 GLU HB2 H 1.910 0.030 2 392 42 42 GLU HB3 H 1.704 0.030 2 393 42 42 GLU HG2 H 2.212 0.030 2 394 42 42 GLU HG3 H 2.167 0.030 2 395 42 42 GLU C C 171.371 0.300 1 396 42 42 GLU CA C 51.842 0.300 1 397 42 42 GLU CB C 27.005 0.300 1 398 42 42 GLU CG C 33.350 0.300 1 399 42 42 GLU N N 126.653 0.300 1 400 43 43 PRO HA H 4.276 0.030 1 401 43 43 PRO HB2 H 2.239 0.030 2 402 43 43 PRO HB3 H 1.842 0.030 2 403 43 43 PRO HD2 H 3.818 0.030 2 404 43 43 PRO HD3 H 3.633 0.030 2 405 43 43 PRO HG2 H 2.093 0.030 2 406 43 43 PRO HG3 H 1.950 0.030 2 407 43 43 PRO C C 175.231 0.300 1 408 43 43 PRO CA C 61.538 0.300 1 409 43 43 PRO CB C 29.132 0.300 1 410 43 43 PRO CD C 47.981 0.300 1 411 43 43 PRO CG C 25.296 0.300 1 412 44 44 GLY H H 8.634 0.030 1 413 44 44 GLY HA2 H 3.460 0.030 2 414 44 44 GLY HA3 H 4.125 0.030 2 415 44 44 GLY C C 171.944 0.300 1 416 44 44 GLY CA C 42.287 0.300 1 417 44 44 GLY N N 110.445 0.300 1 418 45 45 TRP H H 7.973 0.030 1 419 45 45 TRP HA H 4.746 0.030 1 420 45 45 TRP HB2 H 3.093 0.030 2 421 45 45 TRP HB3 H 3.034 0.030 2 422 45 45 TRP HD1 H 6.912 0.030 1 423 45 45 TRP HE1 H 9.974 0.030 1 424 45 45 TRP HE3 H 7.309 0.030 1 425 45 45 TRP HH2 H 7.167 0.030 1 426 45 45 TRP HZ2 H 7.386 0.030 1 427 45 45 TRP HZ3 H 6.911 0.030 1 428 45 45 TRP C C 171.346 0.300 1 429 45 45 TRP CA C 54.293 0.300 1 430 45 45 TRP CB C 28.916 0.300 1 431 45 45 TRP CD1 C 125.108 0.300 1 432 45 45 TRP CE3 C 117.638 0.300 1 433 45 45 TRP CH2 C 121.822 0.300 1 434 45 45 TRP CZ2 C 112.014 0.300 1 435 45 45 TRP CZ3 C 117.956 0.300 1 436 45 45 TRP N N 122.533 0.300 1 437 45 45 TRP NE1 N 129.354 0.300 1 438 46 46 GLN H H 8.851 0.030 1 439 46 46 GLN HA H 4.406 0.030 1 440 46 46 GLN HB2 H 0.654 0.030 2 441 46 46 GLN HB3 H 1.318 0.030 2 442 46 46 GLN HE21 H 7.279 0.030 2 443 46 46 GLN HE22 H 6.500 0.030 2 444 46 46 GLN HG2 H 2.048 0.030 2 445 46 46 GLN HG3 H 1.932 0.030 2 446 46 46 GLN C C 169.103 0.300 1 447 46 46 GLN CA C 51.559 0.300 1 448 46 46 GLN CB C 31.786 0.300 1 449 46 46 GLN CG C 31.775 0.300 1 450 46 46 GLN N N 120.515 0.300 1 451 46 46 GLN NE2 N 109.658 0.300 1 452 47 47 PHE H H 8.230 0.030 1 453 47 47 PHE HA H 5.205 0.030 1 454 47 47 PHE HB2 H 2.751 0.030 2 455 47 47 PHE HB3 H 3.010 0.030 2 456 47 47 PHE HD1 H 7.044 0.030 1 457 47 47 PHE HD2 H 7.044 0.030 1 458 47 47 PHE HE1 H 7.218 0.030 1 459 47 47 PHE HE2 H 7.218 0.030 1 460 47 47 PHE HZ H 7.146 0.030 1 461 47 47 PHE C C 172.243 0.300 1 462 47 47 PHE CA C 53.698 0.300 1 463 47 47 PHE CB C 41.304 0.300 1 464 47 47 PHE CD1 C 129.656 0.300 1 465 47 47 PHE CD2 C 129.656 0.300 1 466 47 47 PHE CE1 C 128.316 0.300 1 467 47 47 PHE CE2 C 128.316 0.300 1 468 47 47 PHE CZ C 127.081 0.300 1 469 47 47 PHE N N 119.803 0.300 1 470 48 48 GLY H H 7.994 0.030 1 471 48 48 GLY HA2 H 4.375 0.030 2 472 48 48 GLY HA3 H 3.910 0.030 2 473 48 48 GLY C C 167.443 0.300 1 474 48 48 GLY CA C 43.916 0.300 1 475 48 48 GLY N N 112.302 0.300 1 476 49 49 SER H H 9.131 0.030 1 477 49 49 SER HA H 5.545 0.030 1 478 49 49 SER HB2 H 3.487 0.030 2 479 49 49 SER HB3 H 3.636 0.030 2 480 49 49 SER C C 171.113 0.300 1 481 49 49 SER CA C 52.870 0.300 1 482 49 49 SER CB C 63.846 0.300 1 483 49 49 SER N N 111.780 0.300 1 484 50 50 ALA H H 8.631 0.030 1 485 50 50 ALA HA H 4.623 0.030 1 486 50 50 ALA HB H 1.408 0.030 1 487 50 50 ALA C C 175.795 0.300 1 488 50 50 ALA CA C 50.253 0.300 1 489 50 50 ALA CB C 19.023 0.300 1 490 50 50 ALA N N 126.019 0.300 1 491 51 51 GLY H H 9.197 0.030 1 492 51 51 GLY HA2 H 3.900 0.030 1 493 51 51 GLY HA3 H 3.900 0.030 1 494 51 51 GLY C C 172.708 0.300 1 495 51 51 GLY CA C 44.496 0.300 1 496 51 51 GLY N N 111.726 0.300 1 497 52 52 GLY H H 8.754 0.030 1 498 52 52 GLY HA2 H 3.620 0.030 2 499 52 52 GLY HA3 H 4.129 0.030 2 500 52 52 GLY C C 171.026 0.300 1 501 52 52 GLY CA C 42.513 0.300 1 502 52 52 GLY N N 106.716 0.300 1 503 53 53 ARG H H 7.618 0.030 1 504 53 53 ARG HA H 4.714 0.030 1 505 53 53 ARG HB2 H 1.875 0.030 2 506 53 53 ARG HB3 H 1.797 0.030 2 507 53 53 ARG HD2 H 3.254 0.030 1 508 53 53 ARG HD3 H 3.254 0.030 1 509 53 53 ARG HG2 H 1.561 0.030 1 510 53 53 ARG HG3 H 1.561 0.030 1 511 53 53 ARG C C 171.384 0.300 1 512 53 53 ARG CA C 51.818 0.300 1 513 53 53 ARG CB C 30.817 0.300 1 514 53 53 ARG CD C 40.621 0.300 1 515 53 53 ARG CG C 24.647 0.300 1 516 53 53 ARG N N 119.848 0.300 1 517 54 54 SER H H 8.285 0.030 1 518 54 54 SER HA H 5.554 0.030 1 519 54 54 SER HB2 H 3.482 0.030 1 520 54 54 SER HB3 H 3.482 0.030 1 521 54 54 SER C C 177.361 0.300 1 522 54 54 SER CA C 53.795 0.300 1 523 54 54 SER CB C 63.688 0.300 1 524 54 54 SER N N 112.906 0.300 1 525 55 55 GLY H H 8.370 0.030 1 526 55 55 GLY HA2 H 4.032 0.030 2 527 55 55 GLY HA3 H 3.819 0.030 2 528 55 55 GLY C C 168.162 0.300 1 529 55 55 GLY CA C 43.041 0.300 1 530 55 55 GLY N N 107.535 0.300 1 531 56 56 LEU H H 8.134 0.030 1 532 56 56 LEU HA H 5.583 0.030 1 533 56 56 LEU HB2 H 1.813 0.030 2 534 56 56 LEU HB3 H 1.647 0.030 2 535 56 56 LEU HD1 H 0.885 0.030 1 536 56 56 LEU HD2 H 0.576 0.030 1 537 56 56 LEU HG H 1.879 0.030 1 538 56 56 LEU C C 175.377 0.300 1 539 56 56 LEU CA C 52.000 0.300 1 540 56 56 LEU CB C 43.191 0.300 1 541 56 56 LEU CD1 C 22.106 0.300 2 542 56 56 LEU CD2 C 23.026 0.300 2 543 56 56 LEU CG C 24.889 0.300 1 544 56 56 LEU N N 119.705 0.300 1 545 57 57 PHE H H 8.693 0.030 1 546 57 57 PHE HA H 5.171 0.030 1 547 57 57 PHE HB2 H 3.435 0.030 2 548 57 57 PHE HB3 H 2.623 0.030 2 549 57 57 PHE HD1 H 6.925 0.030 1 550 57 57 PHE HD2 H 6.925 0.030 1 551 57 57 PHE HE1 H 6.656 0.030 1 552 57 57 PHE HE2 H 6.656 0.030 1 553 57 57 PHE HZ H 6.535 0.030 1 554 57 57 PHE C C 168.576 0.300 1 555 57 57 PHE CA C 53.541 0.300 1 556 57 57 PHE CB C 35.861 0.300 1 557 57 57 PHE CD1 C 131.247 0.300 1 558 57 57 PHE CD2 C 131.247 0.300 1 559 57 57 PHE CE1 C 127.492 0.300 1 560 57 57 PHE CE2 C 127.492 0.300 1 561 57 57 PHE CZ C 125.884 0.300 1 562 57 57 PHE N N 113.901 0.300 1 563 58 58 PRO HA H 3.535 0.030 1 564 58 58 PRO HB2 H 1.535 0.030 1 565 58 58 PRO HB3 H 1.535 0.030 1 566 58 58 PRO HD2 H 2.505 0.030 2 567 58 58 PRO HD3 H 3.252 0.030 2 568 58 58 PRO HG2 H 1.059 0.030 2 569 58 58 PRO HG3 H 1.510 0.030 2 570 58 58 PRO C C 174.104 0.300 1 571 58 58 PRO CA C 59.819 0.300 1 572 58 58 PRO CB C 29.041 0.300 1 573 58 58 PRO CD C 47.636 0.300 1 574 58 58 PRO CG C 24.999 0.300 1 575 59 59 ALA H H 7.856 0.030 1 576 59 59 ALA HA H 3.651 0.030 1 577 59 59 ALA HB H 0.966 0.030 1 578 59 59 ALA C C 175.600 0.300 1 579 59 59 ALA CA C 51.127 0.300 1 580 59 59 ALA CB C 15.952 0.300 1 581 59 59 ALA N N 122.918 0.300 1 582 60 60 ASP H H 8.097 0.030 1 583 60 60 ASP HA H 4.410 0.030 1 584 60 60 ASP HB2 H 2.460 0.030 2 585 60 60 ASP HB3 H 2.681 0.030 2 586 60 60 ASP C C 174.484 0.300 1 587 60 60 ASP CA C 51.995 0.300 1 588 60 60 ASP CB C 37.248 0.300 1 589 60 60 ASP N N 110.871 0.300 1 590 61 61 ILE H H 6.834 0.030 1 591 61 61 ILE HA H 4.508 0.030 1 592 61 61 ILE HB H 2.025 0.030 1 593 61 61 ILE HD1 H 0.627 0.030 1 594 61 61 ILE HG12 H 1.344 0.030 1 595 61 61 ILE HG13 H 1.344 0.030 1 596 61 61 ILE HG2 H 0.799 0.030 1 597 61 61 ILE C C 170.776 0.300 1 598 61 61 ILE CA C 58.502 0.300 1 599 61 61 ILE CB C 35.912 0.300 1 600 61 61 ILE CD1 C 12.615 0.300 1 601 61 61 ILE CG1 C 24.234 0.300 1 602 61 61 ILE CG2 C 14.674 0.300 1 603 61 61 ILE N N 111.686 0.300 1 604 62 62 VAL H H 7.073 0.030 1 605 62 62 VAL HA H 5.263 0.030 1 606 62 62 VAL HB H 1.704 0.030 1 607 62 62 VAL HG1 H 0.419 0.030 1 608 62 62 VAL HG2 H 0.779 0.030 1 609 62 62 VAL C C 171.292 0.300 1 610 62 62 VAL CA C 55.748 0.300 1 611 62 62 VAL CB C 33.158 0.300 1 612 62 62 VAL CG1 C 19.097 0.300 2 613 62 62 VAL CG2 C 15.156 0.300 2 614 62 62 VAL N N 110.610 0.300 1 615 63 63 GLN H H 8.352 0.030 1 616 63 63 GLN HA H 5.044 0.030 1 617 63 63 GLN HB2 H 1.977 0.030 2 618 63 63 GLN HB3 H 1.894 0.030 2 619 63 63 GLN HE21 H 7.236 0.030 2 620 63 63 GLN HE22 H 6.747 0.030 2 621 63 63 GLN HG2 H 2.230 0.030 1 622 63 63 GLN HG3 H 2.230 0.030 1 623 63 63 GLN C C 169.774 0.300 1 624 63 63 GLN CA C 49.915 0.300 1 625 63 63 GLN CB C 28.796 0.300 1 626 63 63 GLN CG C 30.343 0.300 1 627 63 63 GLN N N 116.979 0.300 1 628 63 63 GLN NE2 N 111.377 0.300 1 629 64 64 PRO HA H 4.420 0.030 1 630 64 64 PRO HB2 H 2.421 0.030 2 631 64 64 PRO HB3 H 1.796 0.030 2 632 64 64 PRO HD2 H 3.859 0.030 2 633 64 64 PRO HD3 H 3.536 0.030 2 634 64 64 PRO HG2 H 2.069 0.030 2 635 64 64 PRO HG3 H 1.889 0.030 2 636 64 64 PRO C C 172.520 0.300 1 637 64 64 PRO CA C 61.857 0.300 1 638 64 64 PRO CB C 29.788 0.300 1 639 64 64 PRO CD C 48.335 0.300 1 640 64 64 PRO CG C 25.374 0.300 1 641 65 65 ALA H H 7.962 0.030 1 642 65 65 ALA HA H 4.458 0.030 1 643 65 65 ALA HB H 1.058 0.030 1 644 65 65 ALA C C 173.031 0.300 1 645 65 65 ALA CA C 48.027 0.300 1 646 65 65 ALA CB C 19.611 0.300 1 647 65 65 ALA N N 125.342 0.300 1 648 66 66 ALA H H 8.195 0.030 1 649 66 66 ALA HA H 4.211 0.030 1 650 66 66 ALA HB H 1.215 0.030 1 651 66 66 ALA C C 173.869 0.300 1 652 66 66 ALA CA C 48.995 0.300 1 653 66 66 ALA CB C 16.718 0.300 1 654 66 66 ALA N N 123.552 0.300 1 655 67 67 ALA H H 8.149 0.030 1 656 67 67 ALA HA H 3.841 0.030 1 657 67 67 ALA HB H 1.200 0.030 1 658 67 67 ALA C C 173.275 0.300 1 659 67 67 ALA CA C 47.823 0.300 1 660 67 67 ALA CB C 15.239 0.300 1 661 67 67 ALA N N 122.267 0.300 1 662 68 68 PRO HA H 4.063 0.030 1 663 68 68 PRO HB2 H 1.390 0.030 2 664 68 68 PRO HB3 H 1.837 0.030 2 665 68 68 PRO HD2 H 2.825 0.030 1 666 68 68 PRO HD3 H 2.825 0.030 1 667 68 68 PRO HG2 H 1.566 0.030 1 668 68 68 PRO HG3 H 1.566 0.030 1 669 68 68 PRO C C 173.443 0.300 1 670 68 68 PRO CA C 60.154 0.300 1 671 68 68 PRO CB C 29.083 0.300 1 672 68 68 PRO CD C 46.857 0.300 1 673 68 68 PRO CG C 24.511 0.300 1 674 69 69 ASP H H 8.024 0.030 1 675 69 69 ASP HA H 4.351 0.030 1 676 69 69 ASP HB2 H 2.462 0.030 1 677 69 69 ASP HB3 H 2.462 0.030 1 678 69 69 ASP C C 173.618 0.300 1 679 69 69 ASP CA C 51.367 0.300 1 680 69 69 ASP CB C 38.527 0.300 1 681 69 69 ASP N N 119.280 0.300 1 682 70 70 PHE H H 7.981 0.030 1 683 70 70 PHE HA H 4.463 0.030 1 684 70 70 PHE HB2 H 2.851 0.030 2 685 70 70 PHE HB3 H 3.020 0.030 2 686 70 70 PHE HD1 H 7.081 0.030 1 687 70 70 PHE HD2 H 7.081 0.030 1 688 70 70 PHE HE1 H 7.152 0.030 1 689 70 70 PHE HE2 H 7.152 0.030 1 690 70 70 PHE HZ H 7.148 0.030 1 691 70 70 PHE C C 173.289 0.300 1 692 70 70 PHE CA C 55.260 0.300 1 693 70 70 PHE CB C 36.525 0.300 1 694 70 70 PHE CD1 C 128.958 0.300 1 695 70 70 PHE CD2 C 128.958 0.300 1 696 70 70 PHE CE1 C 129.016 0.300 1 697 70 70 PHE CE2 C 129.016 0.300 1 698 70 70 PHE CZ C 127.100 0.300 1 699 70 70 PHE N N 120.683 0.300 1 700 71 71 SER H H 8.051 0.030 1 701 71 71 SER HA H 4.191 0.030 1 702 71 71 SER HB2 H 3.675 0.030 2 703 71 71 SER HB3 H 3.617 0.030 2 704 71 71 SER C C 171.593 0.300 1 705 71 71 SER CA C 56.252 0.300 1 706 71 71 SER CB C 61.097 0.300 1 707 71 71 SER N N 116.782 0.300 1 708 72 72 PHE H H 7.937 0.030 1 709 72 72 PHE HA H 4.503 0.030 1 710 72 72 PHE HB2 H 3.060 0.030 2 711 72 72 PHE HB3 H 2.939 0.030 2 712 72 72 PHE HD1 H 7.163 0.030 1 713 72 72 PHE HD2 H 7.163 0.030 1 714 72 72 PHE HE1 H 7.245 0.030 1 715 72 72 PHE HE2 H 7.245 0.030 1 716 72 72 PHE HZ H 7.196 0.030 1 717 72 72 PHE C C 173.275 0.300 1 718 72 72 PHE CA C 55.321 0.300 1 719 72 72 PHE CB C 36.769 0.300 1 720 72 72 PHE CD1 C 129.002 0.300 1 721 72 72 PHE CD2 C 129.002 0.300 1 722 72 72 PHE CE1 C 129.047 0.300 1 723 72 72 PHE CE2 C 129.047 0.300 1 724 72 72 PHE CZ C 127.106 0.300 1 725 72 72 PHE N N 121.566 0.300 1 726 73 73 SER HA H 4.302 0.030 1 727 73 73 SER HB2 H 3.756 0.030 2 728 73 73 SER HB3 H 3.714 0.030 2 729 73 73 SER C C 172.022 0.300 1 730 73 73 SER CA C 55.672 0.300 1 731 73 73 SER CB C 61.232 0.300 1 732 74 74 LYS H H 8.235 0.030 1 733 74 74 LYS HA H 4.153 0.030 1 734 74 74 LYS HB2 H 1.758 0.030 2 735 74 74 LYS HB3 H 1.672 0.030 2 736 74 74 LYS HD2 H 1.593 0.030 1 737 74 74 LYS HD3 H 1.593 0.030 1 738 74 74 LYS HE2 H 2.894 0.030 1 739 74 74 LYS HE3 H 2.894 0.030 1 740 74 74 LYS HG2 H 1.335 0.030 1 741 74 74 LYS HG3 H 1.335 0.030 1 742 74 74 LYS C C 174.168 0.300 1 743 74 74 LYS CA C 54.250 0.300 1 744 74 74 LYS CB C 30.082 0.300 1 745 74 74 LYS CD C 26.399 0.300 1 746 74 74 LYS CE C 39.534 0.300 1 747 74 74 LYS CG C 22.109 0.300 1 748 74 74 LYS N N 123.157 0.300 1 749 75 75 GLU H H 8.244 0.030 1 750 75 75 GLU HA H 4.130 0.030 1 751 75 75 GLU HB2 H 1.922 0.030 2 752 75 75 GLU HB3 H 1.830 0.030 2 753 75 75 GLU HG2 H 2.154 0.030 1 754 75 75 GLU HG3 H 2.154 0.030 1 755 75 75 GLU C C 173.951 0.300 1 756 75 75 GLU CA C 54.253 0.300 1 757 75 75 GLU CB C 27.431 0.300 1 758 75 75 GLU CG C 33.676 0.300 1 759 75 75 GLU N N 120.770 0.300 1 760 76 76 GLN H H 8.204 0.030 1 761 76 76 GLN HA H 4.211 0.030 1 762 76 76 GLN HB2 H 1.992 0.030 2 763 76 76 GLN HB3 H 1.883 0.030 2 764 76 76 GLN HE21 H 6.735 0.030 2 765 76 76 GLN HE22 H 7.399 0.030 2 766 76 76 GLN HG2 H 2.238 0.030 1 767 76 76 GLN HG3 H 2.238 0.030 1 768 76 76 GLN C C 173.381 0.300 1 769 76 76 GLN CA C 53.306 0.300 1 770 76 76 GLN CB C 26.689 0.300 1 771 76 76 GLN CG C 31.190 0.300 1 772 76 76 GLN N N 121.354 0.300 1 773 76 76 GLN NE2 N 112.362 0.300 1 774 77 77 ARG H H 8.268 0.030 1 775 77 77 ARG HA H 4.281 0.030 1 776 77 77 ARG HB2 H 1.773 0.030 2 777 77 77 ARG HB3 H 1.669 0.030 2 778 77 77 ARG HD2 H 3.085 0.030 1 779 77 77 ARG HD3 H 3.085 0.030 1 780 77 77 ARG HG2 H 1.524 0.030 1 781 77 77 ARG HG3 H 1.524 0.030 1 782 77 77 ARG C C 173.758 0.300 1 783 77 77 ARG CA C 53.464 0.300 1 784 77 77 ARG CB C 28.152 0.300 1 785 77 77 ARG CD C 40.785 0.300 1 786 77 77 ARG CG C 24.453 0.300 1 787 77 77 ARG N N 122.177 0.300 1 788 78 78 SER H H 8.304 0.030 1 789 78 78 SER HA H 4.415 0.030 1 790 78 78 SER HB2 H 3.783 0.030 1 791 78 78 SER HB3 H 3.783 0.030 1 792 78 78 SER C C 171.970 0.300 1 793 78 78 SER CA C 55.738 0.300 1 794 78 78 SER CB C 61.460 0.300 1 795 78 78 SER N N 117.047 0.300 1 796 79 79 GLY H H 8.217 0.030 1 797 79 79 GLY HA2 H 4.040 0.030 1 798 79 79 GLY HA3 H 4.040 0.030 1 799 79 79 GLY C C 171.543 0.300 1 800 79 79 GLY CA C 42.063 0.300 1 801 79 79 GLY N N 110.674 0.300 1 802 80 80 SER H H 8.160 0.030 1 803 80 80 SER HA H 4.426 0.030 1 804 80 80 SER HB2 H 3.775 0.030 1 805 80 80 SER HB3 H 3.775 0.030 1 806 80 80 SER C C 172.436 0.300 1 807 80 80 SER CA C 55.679 0.300 1 808 80 80 SER CB C 61.337 0.300 1 809 80 80 SER N N 115.303 0.300 1 810 81 81 GLY H H 8.364 0.030 1 811 81 81 GLY HA2 H 3.932 0.030 1 812 81 81 GLY HA3 H 3.932 0.030 1 813 81 81 GLY CA C 42.806 0.300 1 814 81 81 GLY N N 111.132 0.300 1 815 82 82 PRO HA H 4.383 0.030 1 816 82 82 PRO HB2 H 1.881 0.030 2 817 82 82 PRO HB3 H 2.199 0.030 2 818 82 82 PRO HD2 H 3.523 0.030 1 819 82 82 PRO HD3 H 3.523 0.030 1 820 82 82 PRO HG2 H 1.919 0.030 1 821 82 82 PRO HG3 H 1.919 0.030 1 822 82 82 PRO C C 174.743 0.300 1 823 82 82 PRO CA C 60.579 0.300 1 824 82 82 PRO CB C 29.492 0.300 1 825 82 82 PRO CD C 47.066 0.300 1 826 82 82 PRO CG C 24.564 0.300 1 827 83 83 SER H H 8.418 0.030 1 828 83 83 SER HA H 4.414 0.030 1 829 83 83 SER HB2 H 3.813 0.030 1 830 83 83 SER HB3 H 3.813 0.030 1 831 83 83 SER C C 172.005 0.300 1 832 83 83 SER CA C 55.720 0.300 1 833 83 83 SER CB C 61.164 0.300 1 834 83 83 SER N N 116.198 0.300 1 835 84 84 SER H H 8.209 0.030 1 836 84 84 SER HA H 4.402 0.030 1 837 84 84 SER HB2 H 3.793 0.030 2 838 84 84 SER HB3 H 3.804 0.030 2 839 84 84 SER C C 171.285 0.300 1 840 84 84 SER CA C 55.671 0.300 1 841 84 84 SER CB C 61.568 0.300 1 842 84 84 SER N N 117.657 0.300 1 843 85 85 GLY H H 7.945 0.030 1 844 85 85 GLY HA2 H 3.696 0.030 1 845 85 85 GLY HA3 H 3.696 0.030 1 846 85 85 GLY C C 176.363 0.300 1 847 85 85 GLY CA C 43.482 0.300 1 848 85 85 GLY N N 116.760 0.300 1 stop_ save_