data_11158 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the HMG box of human Transcription factor SOX-17 ; _BMRB_accession_number 11158 _BMRB_flat_file_name bmr11158.str _Entry_type original _Submission_date 2010-04-15 _Accession_date 2010-04-15 _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 Abe H. . . 2 Tochio N. . . 3 Miyamoto K. . . 4 Koshiba S. . . 5 Inoue M. . . 6 Kigawa T. . . 7 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" 464 "13C chemical shifts" 331 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-05 original author . stop_ _Original_release_date 2011-05-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the HMG box of human Transcription factor SOX-17' _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 Abe H. . . 2 Tochio N. . . 3 Miyamoto K. . . 4 Koshiba S. . . 5 Inoue M. . . 6 Kigawa T. . . 7 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 'Transcription factor SOX-17' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HMG (high mobility group) box' $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 'HMG (high mobility group) box' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GSSGSSGIRRPMNAFMVWAK DERKRLAQQNPDLHNAELSK MLGKSWKALTLAEKRPFVEE AERLRVQHMQDHPNYKSGPS SG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ILE 9 ARG 10 ARG 11 PRO 12 MET 13 ASN 14 ALA 15 PHE 16 MET 17 VAL 18 TRP 19 ALA 20 LYS 21 ASP 22 GLU 23 ARG 24 LYS 25 ARG 26 LEU 27 ALA 28 GLN 29 GLN 30 ASN 31 PRO 32 ASP 33 LEU 34 HIS 35 ASN 36 ALA 37 GLU 38 LEU 39 SER 40 LYS 41 MET 42 LEU 43 GLY 44 LYS 45 SER 46 TRP 47 LYS 48 ALA 49 LEU 50 THR 51 LEU 52 ALA 53 GLU 54 LYS 55 ARG 56 PRO 57 PHE 58 VAL 59 GLU 60 GLU 61 ALA 62 GLU 63 ARG 64 LEU 65 ARG 66 VAL 67 GLN 68 HIS 69 MET 70 GLN 71 ASP 72 HIS 73 PRO 74 ASN 75 TYR 76 LYS 77 SER 78 GLY 79 PRO 80 SER 81 SER 82 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2YUL "Solution Structure Of The Hmg Box Of Human Transcription Factor Sox-17" 100.00 82 100.00 100.00 1.20e-52 PDB 4A3N "Crystal Structure Of Hmg-box Of Human Sox17" 85.37 71 98.57 98.57 4.31e-43 GB AAA56843 "HMG-box transcription factor, partial [Mus musculus domesticus]" 69.51 57 100.00 100.00 1.19e-32 GB EDM11594 "SRY-box containing gene 17 (predicted), isoform CRA_a [Rattus norvegicus]" 87.80 423 97.22 97.22 6.00e-41 GB EDM11595 "SRY-box containing gene 17 (predicted), isoform CRA_a [Rattus norvegicus]" 87.80 423 97.22 97.22 6.00e-41 GB ERE85977 "transcription factor SOX-7-like protein [Cricetulus griseus]" 87.80 419 97.22 97.22 5.66e-41 REF NP_001101372 "transcription factor SOX-17 [Rattus norvegicus]" 87.80 423 97.22 97.22 6.00e-41 REF XP_004410083 "PREDICTED: transcription factor SOX-17 [Odobenus rosmarus divergens]" 87.80 406 97.22 97.22 1.13e-40 REF XP_004435766 "PREDICTED: transcription factor SOX-17-like [Ceratotherium simum simum]" 87.80 407 97.22 97.22 1.01e-40 REF XP_005085983 "PREDICTED: transcription factor SOX-17 [Mesocricetus auratus]" 87.80 419 97.22 97.22 5.72e-41 REF XP_005322972 "PREDICTED: transcription factor SOX-17 [Ictidomys tridecemlineatus]" 87.80 415 97.22 97.22 1.20e-40 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_name $entity_1 'cell free synthesis' . Escherichia coli . P051003-07 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.1mM {Protein;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address Bruker . . 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 0.9747 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 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 $TOPSPIN $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 'HMG (high mobility group) box' _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 7 7 GLY HA2 H 3.953 0.030 1 2 7 7 GLY HA3 H 3.953 0.030 1 3 7 7 GLY C C 173.902 0.300 1 4 7 7 GLY CA C 45.253 0.300 1 5 8 8 ILE H H 7.934 0.030 1 6 8 8 ILE HA H 4.123 0.030 1 7 8 8 ILE HB H 1.801 0.030 1 8 8 8 ILE HD1 H 0.826 0.030 1 9 8 8 ILE HG12 H 1.423 0.030 2 10 8 8 ILE HG13 H 1.124 0.030 2 11 8 8 ILE HG2 H 0.826 0.030 1 12 8 8 ILE C C 176.179 0.300 1 13 8 8 ILE CA C 61.081 0.300 1 14 8 8 ILE CB C 38.752 0.300 1 15 8 8 ILE CD1 C 12.944 0.300 1 16 8 8 ILE CG1 C 27.305 0.300 1 17 8 8 ILE CG2 C 17.492 0.300 1 18 8 8 ILE N N 120.216 0.300 1 19 9 9 ARG H H 8.447 0.030 1 20 9 9 ARG HA H 4.341 0.030 1 21 9 9 ARG HB2 H 1.790 0.030 2 22 9 9 ARG HB3 H 1.725 0.030 2 23 9 9 ARG HG2 H 1.622 0.030 2 24 9 9 ARG HG3 H 1.558 0.030 2 25 9 9 ARG C C 175.617 0.300 1 26 9 9 ARG CA C 55.788 0.300 1 27 9 9 ARG CB C 30.760 0.300 1 28 9 9 ARG CD C 43.315 0.300 1 29 9 9 ARG CG C 27.187 0.300 1 30 9 9 ARG N N 126.124 0.300 1 31 10 10 ARG H H 8.278 0.030 1 32 10 10 ARG HA H 4.453 0.030 1 33 10 10 ARG HB2 H 1.666 0.030 2 34 10 10 ARG HB3 H 1.782 0.030 2 35 10 10 ARG HD2 H 3.152 0.030 2 36 10 10 ARG HD3 H 3.169 0.030 2 37 10 10 ARG HG2 H 1.631 0.030 1 38 10 10 ARG HG3 H 1.631 0.030 1 39 10 10 ARG C C 173.806 0.300 1 40 10 10 ARG CA C 53.719 0.300 1 41 10 10 ARG CB C 30.207 0.300 1 42 10 10 ARG CD C 43.364 0.300 1 43 10 10 ARG CG C 26.945 0.300 1 44 10 10 ARG N N 123.367 0.300 1 45 11 11 PRO HA H 4.335 0.030 1 46 11 11 PRO HB2 H 1.877 0.030 2 47 11 11 PRO HB3 H 2.044 0.030 2 48 11 11 PRO HD2 H 3.226 0.030 2 49 11 11 PRO HD3 H 3.489 0.030 2 50 11 11 PRO HG2 H 1.945 0.030 2 51 11 11 PRO HG3 H 1.730 0.030 2 52 11 11 PRO C C 176.484 0.300 1 53 11 11 PRO CA C 62.641 0.300 1 54 11 11 PRO CB C 31.831 0.300 1 55 11 11 PRO CD C 50.095 0.300 1 56 11 11 PRO CG C 27.358 0.300 1 57 12 12 MET H H 8.262 0.030 1 58 12 12 MET HA H 4.465 0.030 1 59 12 12 MET HB2 H 2.025 0.030 2 60 12 12 MET HB3 H 1.965 0.030 2 61 12 12 MET HE H 2.025 0.030 1 62 12 12 MET HG2 H 2.522 0.030 2 63 12 12 MET HG3 H 2.641 0.030 2 64 12 12 MET C C 175.486 0.300 1 65 12 12 MET CA C 56.083 0.300 1 66 12 12 MET CB C 34.056 0.300 1 67 12 12 MET CE C 17.095 0.300 1 68 12 12 MET CG C 32.368 0.300 1 69 12 12 MET N N 120.727 0.300 1 70 13 13 ASN H H 7.445 0.030 1 71 13 13 ASN HA H 4.746 0.030 1 72 13 13 ASN HB2 H 2.994 0.030 2 73 13 13 ASN HB3 H 3.351 0.030 2 74 13 13 ASN HD21 H 6.934 0.030 2 75 13 13 ASN HD22 H 7.490 0.030 2 76 13 13 ASN C C 174.656 0.300 1 77 13 13 ASN CA C 51.246 0.300 1 78 13 13 ASN CB C 39.398 0.300 1 79 13 13 ASN N N 119.295 0.300 1 80 13 13 ASN ND2 N 110.652 0.300 1 81 14 14 ALA H H 8.558 0.030 1 82 14 14 ALA HA H 3.935 0.030 1 83 14 14 ALA HB H 1.669 0.030 1 84 14 14 ALA C C 177.431 0.300 1 85 14 14 ALA CA C 56.087 0.300 1 86 14 14 ALA CB C 19.391 0.300 1 87 14 14 ALA N N 121.219 0.300 1 88 15 15 PHE H H 7.851 0.030 1 89 15 15 PHE HA H 2.319 0.030 1 90 15 15 PHE HB2 H 2.004 0.030 2 91 15 15 PHE HB3 H 2.526 0.030 2 92 15 15 PHE HD1 H 6.360 0.030 1 93 15 15 PHE HD2 H 6.360 0.030 1 94 15 15 PHE HE1 H 7.196 0.030 1 95 15 15 PHE HE2 H 7.196 0.030 1 96 15 15 PHE HZ H 7.213 0.030 1 97 15 15 PHE C C 176.365 0.300 1 98 15 15 PHE CA C 59.777 0.300 1 99 15 15 PHE CB C 38.209 0.300 1 100 15 15 PHE CD1 C 132.240 0.300 1 101 15 15 PHE CD2 C 132.240 0.300 1 102 15 15 PHE CE1 C 130.545 0.300 1 103 15 15 PHE CE2 C 130.545 0.300 1 104 15 15 PHE CZ C 129.209 0.300 1 105 15 15 PHE N N 117.384 0.300 1 106 16 16 MET H H 8.123 0.030 1 107 16 16 MET HA H 3.664 0.030 1 108 16 16 MET HB2 H 2.119 0.030 1 109 16 16 MET HB3 H 2.119 0.030 1 110 16 16 MET HE H 2.134 0.030 1 111 16 16 MET HG2 H 2.682 0.030 2 112 16 16 MET HG3 H 2.951 0.030 2 113 16 16 MET C C 179.265 0.300 1 114 16 16 MET CA C 58.531 0.300 1 115 16 16 MET CB C 33.402 0.300 1 116 16 16 MET CE C 17.404 0.300 1 117 16 16 MET CG C 32.934 0.300 1 118 16 16 MET N N 116.895 0.300 1 119 17 17 VAL H H 8.054 0.030 1 120 17 17 VAL HA H 3.582 0.030 1 121 17 17 VAL HB H 2.485 0.030 1 122 17 17 VAL HG1 H 1.268 0.030 1 123 17 17 VAL HG2 H 1.091 0.030 1 124 17 17 VAL C C 178.136 0.300 1 125 17 17 VAL CA C 66.580 0.300 1 126 17 17 VAL CB C 32.082 0.300 1 127 17 17 VAL CG1 C 22.521 0.300 2 128 17 17 VAL CG2 C 23.058 0.300 2 129 17 17 VAL N N 120.178 0.300 1 130 18 18 TRP H H 7.896 0.030 1 131 18 18 TRP HA H 3.689 0.030 1 132 18 18 TRP HB2 H 2.847 0.030 2 133 18 18 TRP HB3 H 2.090 0.030 2 134 18 18 TRP HD1 H 6.292 0.030 1 135 18 18 TRP HE1 H 10.210 0.030 1 136 18 18 TRP HE3 H 6.993 0.030 1 137 18 18 TRP HH2 H 7.483 0.030 1 138 18 18 TRP HZ2 H 7.366 0.030 1 139 18 18 TRP HZ3 H 6.998 0.030 1 140 18 18 TRP C C 178.610 0.300 1 141 18 18 TRP CA C 60.797 0.300 1 142 18 18 TRP CB C 28.846 0.300 1 143 18 18 TRP CD1 C 127.838 0.300 1 144 18 18 TRP CE3 C 120.713 0.300 1 145 18 18 TRP CH2 C 124.524 0.300 1 146 18 18 TRP CZ2 C 113.603 0.300 1 147 18 18 TRP CZ3 C 122.040 0.300 1 148 18 18 TRP N N 122.203 0.300 1 149 18 18 TRP NE1 N 130.242 0.300 1 150 19 19 ALA H H 9.191 0.030 1 151 19 19 ALA HA H 2.900 0.030 1 152 19 19 ALA HB H 0.773 0.030 1 153 19 19 ALA CA C 54.184 0.300 1 154 19 19 ALA CB C 18.363 0.300 1 155 19 19 ALA N N 120.158 0.300 1 156 20 20 LYS H H 7.357 0.030 1 157 20 20 LYS HA H 3.810 0.030 1 158 20 20 LYS HB2 H 1.846 0.030 2 159 20 20 LYS HB3 H 1.812 0.030 2 160 20 20 LYS HD2 H 1.673 0.030 1 161 20 20 LYS HD3 H 1.673 0.030 1 162 20 20 LYS HE2 H 3.026 0.030 1 163 20 20 LYS HE3 H 3.026 0.030 1 164 20 20 LYS HG2 H 1.462 0.030 2 165 20 20 LYS HG3 H 1.406 0.030 2 166 20 20 LYS CA C 59.664 0.300 1 167 20 20 LYS CB C 31.582 0.300 1 168 20 20 LYS CD C 29.473 0.300 1 169 20 20 LYS CE C 41.890 0.300 1 170 20 20 LYS CG C 24.033 0.300 1 171 20 20 LYS N N 117.779 0.300 1 172 21 21 ASP H H 6.932 0.030 1 173 21 21 ASP HA H 4.692 0.030 1 174 21 21 ASP HB2 H 2.645 0.030 2 175 21 21 ASP HB3 H 2.609 0.030 2 176 21 21 ASP C C 178.388 0.300 1 177 21 21 ASP CA C 55.970 0.300 1 178 21 21 ASP CB C 40.986 0.300 1 179 21 21 ASP N N 115.846 0.300 1 180 22 22 GLU H H 7.471 0.030 1 181 22 22 GLU HA H 4.032 0.030 1 182 22 22 GLU HB2 H 0.522 0.030 2 183 22 22 GLU HB3 H 0.373 0.030 2 184 22 22 GLU HG2 H 1.621 0.030 2 185 22 22 GLU HG3 H 1.777 0.030 2 186 22 22 GLU C C 178.161 0.300 1 187 22 22 GLU CA C 58.226 0.300 1 188 22 22 GLU CB C 28.109 0.300 1 189 22 22 GLU CG C 33.887 0.300 1 190 22 22 GLU N N 123.374 0.300 1 191 23 23 ARG H H 8.769 0.030 1 192 23 23 ARG HA H 3.585 0.030 1 193 23 23 ARG HB2 H 1.803 0.030 2 194 23 23 ARG HB3 H 1.653 0.030 2 195 23 23 ARG HD2 H 3.251 0.030 2 196 23 23 ARG HD3 H 3.038 0.030 2 197 23 23 ARG HG2 H 1.405 0.030 2 198 23 23 ARG HG3 H 1.598 0.030 2 199 23 23 ARG C C 177.520 0.300 1 200 23 23 ARG CA C 60.200 0.300 1 201 23 23 ARG CB C 30.164 0.300 1 202 23 23 ARG CD C 43.042 0.300 1 203 23 23 ARG CG C 28.097 0.300 1 204 23 23 ARG N N 118.298 0.300 1 205 24 24 LYS H H 6.525 0.030 1 206 24 24 LYS HA H 3.996 0.030 1 207 24 24 LYS HB2 H 1.870 0.030 1 208 24 24 LYS HB3 H 1.870 0.030 1 209 24 24 LYS HD2 H 1.722 0.030 1 210 24 24 LYS HD3 H 1.722 0.030 1 211 24 24 LYS HE2 H 2.980 0.030 1 212 24 24 LYS HE3 H 2.980 0.030 1 213 24 24 LYS HG2 H 1.572 0.030 2 214 24 24 LYS HG3 H 1.367 0.030 2 215 24 24 LYS C C 178.800 0.300 1 216 24 24 LYS CA C 59.128 0.300 1 217 24 24 LYS CB C 32.325 0.300 1 218 24 24 LYS CD C 29.519 0.300 1 219 24 24 LYS CE C 42.042 0.300 1 220 24 24 LYS CG C 25.014 0.300 1 221 24 24 LYS N N 115.916 0.300 1 222 25 25 ARG H H 7.388 0.030 1 223 25 25 ARG HA H 3.995 0.030 1 224 25 25 ARG HB2 H 1.802 0.030 1 225 25 25 ARG HB3 H 1.802 0.030 1 226 25 25 ARG HD2 H 3.109 0.030 2 227 25 25 ARG HD3 H 3.255 0.030 2 228 25 25 ARG HE H 7.722 0.030 1 229 25 25 ARG HG2 H 1.405 0.030 2 230 25 25 ARG HG3 H 1.636 0.030 2 231 25 25 ARG C C 179.408 0.300 1 232 25 25 ARG CA C 59.490 0.300 1 233 25 25 ARG CB C 30.618 0.300 1 234 25 25 ARG CD C 43.019 0.300 1 235 25 25 ARG CG C 28.118 0.300 1 236 25 25 ARG N N 120.151 0.300 1 237 25 25 ARG NE N 112.492 0.300 1 238 26 26 LEU H H 8.439 0.030 1 239 26 26 LEU HA H 3.931 0.030 1 240 26 26 LEU HB2 H 1.769 0.030 2 241 26 26 LEU HB3 H 1.289 0.030 2 242 26 26 LEU HD1 H 0.852 0.030 1 243 26 26 LEU HD2 H 0.838 0.030 1 244 26 26 LEU HG H 1.736 0.030 1 245 26 26 LEU C C 179.699 0.300 1 246 26 26 LEU CA C 57.662 0.300 1 247 26 26 LEU CB C 42.624 0.300 1 248 26 26 LEU CD1 C 25.739 0.300 2 249 26 26 LEU CD2 C 22.833 0.300 2 250 26 26 LEU CG C 26.853 0.300 1 251 26 26 LEU N N 118.910 0.300 1 252 27 27 ALA H H 8.283 0.030 1 253 27 27 ALA HA H 4.055 0.030 1 254 27 27 ALA HB H 1.411 0.030 1 255 27 27 ALA C C 179.712 0.300 1 256 27 27 ALA CA C 54.586 0.300 1 257 27 27 ALA CB C 18.265 0.300 1 258 27 27 ALA N N 121.577 0.300 1 259 28 28 GLN H H 7.549 0.030 1 260 28 28 GLN HA H 4.017 0.030 1 261 28 28 GLN HB2 H 2.160 0.030 1 262 28 28 GLN HB3 H 2.160 0.030 1 263 28 28 GLN HE21 H 6.798 0.030 2 264 28 28 GLN HE22 H 7.481 0.030 2 265 28 28 GLN HG2 H 2.523 0.030 2 266 28 28 GLN HG3 H 2.409 0.030 2 267 28 28 GLN C C 178.018 0.300 1 268 28 28 GLN CA C 58.085 0.300 1 269 28 28 GLN CB C 28.573 0.300 1 270 28 28 GLN CG C 34.042 0.300 1 271 28 28 GLN N N 115.815 0.300 1 272 28 28 GLN NE2 N 111.237 0.300 1 273 29 29 GLN H H 7.558 0.030 1 274 29 29 GLN HA H 4.152 0.030 1 275 29 29 GLN HB2 H 2.142 0.030 2 276 29 29 GLN HB3 H 2.023 0.030 2 277 29 29 GLN HE21 H 6.807 0.030 2 278 29 29 GLN HE22 H 7.434 0.030 2 279 29 29 GLN HG2 H 2.407 0.030 2 280 29 29 GLN HG3 H 2.523 0.030 2 281 29 29 GLN C C 175.894 0.300 1 282 29 29 GLN CA C 56.996 0.300 1 283 29 29 GLN CB C 29.845 0.300 1 284 29 29 GLN CG C 34.137 0.300 1 285 29 29 GLN N N 115.798 0.300 1 286 29 29 GLN NE2 N 111.501 0.300 1 287 30 30 ASN H H 7.694 0.030 1 288 30 30 ASN HA H 5.159 0.030 1 289 30 30 ASN HB2 H 2.753 0.030 2 290 30 30 ASN HB3 H 2.616 0.030 2 291 30 30 ASN HD21 H 7.413 0.030 2 292 30 30 ASN HD22 H 7.636 0.030 2 293 30 30 ASN C C 172.179 0.300 1 294 30 30 ASN CA C 50.964 0.300 1 295 30 30 ASN CB C 40.085 0.300 1 296 30 30 ASN N N 115.326 0.300 1 297 30 30 ASN ND2 N 114.587 0.300 1 298 31 31 PRO HA H 4.545 0.030 1 299 31 31 PRO HB2 H 1.996 0.030 2 300 31 31 PRO HB3 H 2.348 0.030 2 301 31 31 PRO HD2 H 3.687 0.030 2 302 31 31 PRO HD3 H 3.393 0.030 2 303 31 31 PRO HG2 H 1.921 0.030 2 304 31 31 PRO HG3 H 2.001 0.030 2 305 31 31 PRO C C 176.777 0.300 1 306 31 31 PRO CA C 64.553 0.300 1 307 31 31 PRO CB C 32.161 0.300 1 308 31 31 PRO CD C 50.452 0.300 1 309 31 31 PRO CG C 27.064 0.300 1 310 32 32 ASP H H 8.387 0.030 1 311 32 32 ASP HA H 4.632 0.030 1 312 32 32 ASP HB2 H 2.590 0.030 2 313 32 32 ASP HB3 H 2.764 0.030 2 314 32 32 ASP C C 176.371 0.300 1 315 32 32 ASP CA C 54.207 0.300 1 316 32 32 ASP CB C 40.813 0.300 1 317 32 32 ASP N N 116.164 0.300 1 318 33 33 LEU H H 7.250 0.030 1 319 33 33 LEU HA H 4.307 0.030 1 320 33 33 LEU HB2 H 1.439 0.030 2 321 33 33 LEU HB3 H 1.700 0.030 2 322 33 33 LEU HD1 H 0.882 0.030 1 323 33 33 LEU HD2 H 0.819 0.030 1 324 33 33 LEU HG H 1.659 0.030 1 325 33 33 LEU C C 176.946 0.300 1 326 33 33 LEU CA C 54.983 0.300 1 327 33 33 LEU CB C 42.764 0.300 1 328 33 33 LEU CD1 C 25.814 0.300 2 329 33 33 LEU CD2 C 23.708 0.300 2 330 33 33 LEU CG C 26.755 0.300 1 331 33 33 LEU N N 120.291 0.300 1 332 34 34 HIS H H 8.765 0.030 1 333 34 34 HIS HA H 4.631 0.030 1 334 34 34 HIS HB2 H 3.286 0.030 2 335 34 34 HIS HB3 H 3.243 0.030 2 336 34 34 HIS HD2 H 7.199 0.030 1 337 34 34 HIS HE1 H 7.921 0.030 1 338 34 34 HIS C C 176.743 0.300 1 339 34 34 HIS CA C 56.005 0.300 1 340 34 34 HIS CB C 31.761 0.300 1 341 34 34 HIS CD2 C 119.116 0.300 1 342 34 34 HIS CE1 C 138.518 0.300 1 343 34 34 HIS N N 122.884 0.300 1 344 35 35 ASN HA H 4.362 0.030 1 345 35 35 ASN HB2 H 2.785 0.030 1 346 35 35 ASN HB3 H 2.785 0.030 1 347 35 35 ASN HD21 H 7.737 0.030 2 348 35 35 ASN HD22 H 7.021 0.030 2 349 35 35 ASN CA C 57.340 0.300 1 350 35 35 ASN CB C 38.919 0.300 1 351 35 35 ASN ND2 N 114.381 0.300 1 352 36 36 ALA HA H 4.249 0.030 1 353 36 36 ALA HB H 1.542 0.030 1 354 36 36 ALA C C 180.818 0.300 1 355 36 36 ALA CA C 55.508 0.300 1 356 36 36 ALA CB C 18.237 0.300 1 357 37 37 GLU H H 7.657 0.030 1 358 37 37 GLU HA H 4.197 0.030 1 359 37 37 GLU HB2 H 2.238 0.030 2 360 37 37 GLU HB3 H 2.096 0.030 2 361 37 37 GLU HG2 H 2.359 0.030 1 362 37 37 GLU HG3 H 2.359 0.030 1 363 37 37 GLU C C 179.421 0.300 1 364 37 37 GLU CA C 58.737 0.300 1 365 37 37 GLU CB C 29.782 0.300 1 366 37 37 GLU CG C 36.560 0.300 1 367 37 37 GLU N N 118.568 0.300 1 368 38 38 LEU H H 8.151 0.030 1 369 38 38 LEU HA H 4.131 0.030 1 370 38 38 LEU HB2 H 1.498 0.030 2 371 38 38 LEU HB3 H 1.865 0.030 2 372 38 38 LEU HD1 H 0.907 0.030 1 373 38 38 LEU HD2 H 0.872 0.030 1 374 38 38 LEU HG H 1.628 0.030 1 375 38 38 LEU C C 179.130 0.300 1 376 38 38 LEU CA C 58.342 0.300 1 377 38 38 LEU CB C 41.800 0.300 1 378 38 38 LEU CD1 C 25.258 0.300 2 379 38 38 LEU CD2 C 24.694 0.300 2 380 38 38 LEU CG C 27.155 0.300 1 381 38 38 LEU N N 121.265 0.300 1 382 39 39 SER H H 8.522 0.030 1 383 39 39 SER HA H 4.207 0.030 1 384 39 39 SER HB2 H 4.082 0.030 2 385 39 39 SER HB3 H 4.016 0.030 2 386 39 39 SER C C 177.240 0.300 1 387 39 39 SER CA C 62.563 0.300 1 388 39 39 SER CB C 62.663 0.300 1 389 39 39 SER N N 113.929 0.300 1 390 40 40 LYS H H 7.581 0.030 1 391 40 40 LYS HA H 4.166 0.030 1 392 40 40 LYS HB2 H 2.007 0.030 1 393 40 40 LYS HB3 H 2.007 0.030 1 394 40 40 LYS HD2 H 1.728 0.030 1 395 40 40 LYS HD3 H 1.728 0.030 1 396 40 40 LYS HE2 H 2.980 0.030 1 397 40 40 LYS HE3 H 2.980 0.030 1 398 40 40 LYS HG2 H 1.470 0.030 2 399 40 40 LYS HG3 H 1.672 0.030 2 400 40 40 LYS C C 179.530 0.300 1 401 40 40 LYS CA C 59.577 0.300 1 402 40 40 LYS CB C 32.492 0.300 1 403 40 40 LYS CD C 29.491 0.300 1 404 40 40 LYS CE C 42.047 0.300 1 405 40 40 LYS CG C 25.177 0.300 1 406 40 40 LYS N N 122.749 0.300 1 407 41 41 MET H H 8.105 0.030 1 408 41 41 MET HA H 4.142 0.030 1 409 41 41 MET HB2 H 2.319 0.030 1 410 41 41 MET HB3 H 2.319 0.030 1 411 41 41 MET HE H 2.103 0.030 1 412 41 41 MET HG2 H 2.603 0.030 2 413 41 41 MET HG3 H 2.786 0.030 2 414 41 41 MET C C 179.229 0.300 1 415 41 41 MET CA C 59.495 0.300 1 416 41 41 MET CB C 33.615 0.300 1 417 41 41 MET CE C 17.109 0.300 1 418 41 41 MET CG C 32.142 0.300 1 419 41 41 MET N N 120.465 0.300 1 420 42 42 LEU H H 8.687 0.030 1 421 42 42 LEU HA H 4.386 0.030 1 422 42 42 LEU HB2 H 2.266 0.030 2 423 42 42 LEU HB3 H 1.804 0.030 2 424 42 42 LEU HD1 H 0.785 0.030 1 425 42 42 LEU HD2 H 0.591 0.030 1 426 42 42 LEU HG H 1.891 0.030 1 427 42 42 LEU C C 179.239 0.300 1 428 42 42 LEU CA C 58.296 0.300 1 429 42 42 LEU CB C 42.551 0.300 1 430 42 42 LEU CD1 C 26.309 0.300 2 431 42 42 LEU CD2 C 24.767 0.300 2 432 42 42 LEU CG C 26.820 0.300 1 433 42 42 LEU N N 120.352 0.300 1 434 43 43 GLY H H 8.127 0.030 1 435 43 43 GLY HA2 H 3.895 0.030 2 436 43 43 GLY HA3 H 4.055 0.030 2 437 43 43 GLY C C 176.485 0.300 1 438 43 43 GLY CA C 47.721 0.300 1 439 43 43 GLY N N 105.008 0.300 1 440 44 44 LYS H H 7.834 0.030 1 441 44 44 LYS HA H 4.108 0.030 1 442 44 44 LYS HB2 H 1.997 0.030 1 443 44 44 LYS HB3 H 1.997 0.030 1 444 44 44 LYS HD2 H 1.729 0.030 1 445 44 44 LYS HD3 H 1.729 0.030 1 446 44 44 LYS HE2 H 2.982 0.030 1 447 44 44 LYS HE3 H 2.982 0.030 1 448 44 44 LYS HG2 H 1.484 0.030 2 449 44 44 LYS HG3 H 1.638 0.030 2 450 44 44 LYS C C 179.604 0.300 1 451 44 44 LYS CA C 59.611 0.300 1 452 44 44 LYS CB C 32.804 0.300 1 453 44 44 LYS CD C 29.534 0.300 1 454 44 44 LYS CE C 42.047 0.300 1 455 44 44 LYS CG C 25.473 0.300 1 456 44 44 LYS N N 121.686 0.300 1 457 45 45 SER H H 8.557 0.030 1 458 45 45 SER HA H 4.333 0.030 1 459 45 45 SER HB2 H 4.450 0.030 2 460 45 45 SER HB3 H 4.293 0.030 2 461 45 45 SER C C 176.804 0.300 1 462 45 45 SER CA C 62.062 0.300 1 463 45 45 SER CB C 63.120 0.300 1 464 45 45 SER N N 116.951 0.300 1 465 46 46 TRP H H 8.565 0.030 1 466 46 46 TRP HA H 3.632 0.030 1 467 46 46 TRP HB2 H 3.324 0.030 2 468 46 46 TRP HB3 H 3.109 0.030 2 469 46 46 TRP HD1 H 7.018 0.030 1 470 46 46 TRP HE1 H 10.019 0.030 1 471 46 46 TRP HE3 H 5.528 0.030 1 472 46 46 TRP HH2 H 6.870 0.030 1 473 46 46 TRP HZ2 H 7.412 0.030 1 474 46 46 TRP HZ3 H 6.140 0.030 1 475 46 46 TRP C C 178.022 0.300 1 476 46 46 TRP CA C 59.459 0.300 1 477 46 46 TRP CB C 30.222 0.300 1 478 46 46 TRP CD1 C 126.925 0.300 1 479 46 46 TRP CE3 C 122.552 0.300 1 480 46 46 TRP CH2 C 123.534 0.300 1 481 46 46 TRP CZ2 C 113.391 0.300 1 482 46 46 TRP CZ3 C 121.690 0.300 1 483 46 46 TRP N N 122.959 0.300 1 484 46 46 TRP NE1 N 127.611 0.300 1 485 47 47 LYS H H 7.429 0.030 1 486 47 47 LYS HA H 3.775 0.030 1 487 47 47 LYS HB2 H 1.885 0.030 1 488 47 47 LYS HB3 H 1.885 0.030 1 489 47 47 LYS HD2 H 1.685 0.030 1 490 47 47 LYS HD3 H 1.685 0.030 1 491 47 47 LYS HE2 H 2.982 0.030 1 492 47 47 LYS HE3 H 2.982 0.030 1 493 47 47 LYS HG2 H 1.486 0.030 2 494 47 47 LYS HG3 H 1.637 0.030 2 495 47 47 LYS C C 177.039 0.300 1 496 47 47 LYS CA C 58.570 0.300 1 497 47 47 LYS CB C 32.565 0.300 1 498 47 47 LYS CD C 29.459 0.300 1 499 47 47 LYS CE C 41.965 0.300 1 500 47 47 LYS CG C 25.499 0.300 1 501 47 47 LYS N N 115.804 0.300 1 502 48 48 ALA H H 7.093 0.030 1 503 48 48 ALA HA H 4.188 0.030 1 504 48 48 ALA HB H 1.471 0.030 1 505 48 48 ALA C C 178.233 0.300 1 506 48 48 ALA CA C 52.319 0.300 1 507 48 48 ALA CB C 19.391 0.300 1 508 48 48 ALA N N 117.895 0.300 1 509 49 49 LEU H H 6.911 0.030 1 510 49 49 LEU HA H 4.267 0.030 1 511 49 49 LEU HB2 H 1.109 0.030 1 512 49 49 LEU HB3 H 1.109 0.030 1 513 49 49 LEU HD1 H 0.279 0.030 1 514 49 49 LEU HD2 H 0.688 0.030 1 515 49 49 LEU HG H 1.721 0.030 1 516 49 49 LEU C C 178.190 0.300 1 517 49 49 LEU CA C 55.256 0.300 1 518 49 49 LEU CB C 42.647 0.300 1 519 49 49 LEU CD1 C 25.709 0.300 2 520 49 49 LEU CD2 C 22.833 0.300 2 521 49 49 LEU CG C 26.431 0.300 1 522 49 49 LEU N N 120.410 0.300 1 523 50 50 THR H H 9.005 0.030 1 524 50 50 THR HA H 4.227 0.030 1 525 50 50 THR HB H 4.660 0.030 1 526 50 50 THR HG2 H 1.352 0.030 1 527 50 50 THR C C 175.432 0.300 1 528 50 50 THR CA C 61.081 0.300 1 529 50 50 THR CB C 71.295 0.300 1 530 50 50 THR CG2 C 21.733 0.300 1 531 50 50 THR N N 114.482 0.300 1 532 51 51 LEU H H 8.524 0.030 1 533 51 51 LEU HA H 3.830 0.030 1 534 51 51 LEU HB2 H 1.580 0.030 2 535 51 51 LEU HB3 H 1.724 0.030 2 536 51 51 LEU HD1 H 0.938 0.030 1 537 51 51 LEU HD2 H 0.867 0.030 1 538 51 51 LEU HG H 1.694 0.030 1 539 51 51 LEU C C 180.124 0.300 1 540 51 51 LEU CA C 58.773 0.300 1 541 51 51 LEU CB C 41.451 0.300 1 542 51 51 LEU CD1 C 24.865 0.300 2 543 51 51 LEU CD2 C 23.980 0.300 2 544 51 51 LEU CG C 26.992 0.300 1 545 51 51 LEU N N 120.867 0.300 1 546 52 52 ALA H H 8.272 0.030 1 547 52 52 ALA HA H 4.072 0.030 1 548 52 52 ALA HB H 1.400 0.030 1 549 52 52 ALA C C 180.625 0.300 1 550 52 52 ALA CA C 55.016 0.300 1 551 52 52 ALA CB C 18.365 0.300 1 552 52 52 ALA N N 119.829 0.300 1 553 53 53 GLU H H 7.570 0.030 1 554 53 53 GLU HA H 4.052 0.030 1 555 53 53 GLU HB2 H 2.283 0.030 2 556 53 53 GLU HB3 H 2.019 0.030 2 557 53 53 GLU HG2 H 2.333 0.030 2 558 53 53 GLU HG3 H 2.278 0.030 2 559 53 53 GLU C C 178.637 0.300 1 560 53 53 GLU CA C 58.296 0.300 1 561 53 53 GLU CB C 31.139 0.300 1 562 53 53 GLU CG C 38.094 0.300 1 563 53 53 GLU N N 117.796 0.300 1 564 54 54 LYS H H 7.918 0.030 1 565 54 54 LYS HA H 4.197 0.030 1 566 54 54 LYS HB2 H 1.642 0.030 1 567 54 54 LYS HB3 H 1.642 0.030 1 568 54 54 LYS HD2 H 0.877 0.030 1 569 54 54 LYS HD3 H 0.877 0.030 1 570 54 54 LYS HE2 H 1.388 0.030 2 571 54 54 LYS HE3 H 1.662 0.030 2 572 54 54 LYS HG2 H 1.099 0.030 2 573 54 54 LYS HG3 H -0.077 0.030 2 574 54 54 LYS C C 178.297 0.300 1 575 54 54 LYS CA C 59.037 0.300 1 576 54 54 LYS CB C 33.793 0.300 1 577 54 54 LYS CD C 29.371 0.300 1 578 54 54 LYS CE C 42.060 0.300 1 579 54 54 LYS CG C 27.061 0.300 1 580 54 54 LYS N N 116.007 0.300 1 581 55 55 ARG H H 7.540 0.030 1 582 55 55 ARG HA H 4.170 0.030 1 583 55 55 ARG HB2 H 1.996 0.030 1 584 55 55 ARG HB3 H 1.996 0.030 1 585 55 55 ARG HD2 H 3.196 0.030 2 586 55 55 ARG HD3 H 3.235 0.030 2 587 55 55 ARG HG2 H 1.729 0.030 2 588 55 55 ARG HG3 H 1.612 0.030 2 589 55 55 ARG C C 173.684 0.300 1 590 55 55 ARG CA C 61.257 0.300 1 591 55 55 ARG CB C 27.648 0.300 1 592 55 55 ARG CD C 43.311 0.300 1 593 55 55 ARG CG C 26.915 0.300 1 594 55 55 ARG N N 120.111 0.300 1 595 56 56 PRO HA H 4.303 0.030 1 596 56 56 PRO HB2 H 2.123 0.030 2 597 56 56 PRO HB3 H 1.056 0.030 2 598 56 56 PRO HD2 H 3.592 0.030 2 599 56 56 PRO HD3 H 3.689 0.030 2 600 56 56 PRO HG2 H 1.875 0.030 2 601 56 56 PRO HG3 H 1.727 0.030 2 602 56 56 PRO CA C 65.832 0.300 1 603 56 56 PRO CB C 30.820 0.300 1 604 56 56 PRO CD C 49.849 0.300 1 605 56 56 PRO CG C 28.301 0.300 1 606 57 57 PHE H H 7.347 0.030 1 607 57 57 PHE HA H 4.390 0.030 1 608 57 57 PHE HB2 H 3.870 0.030 2 609 57 57 PHE HB3 H 3.434 0.030 2 610 57 57 PHE HD1 H 7.517 0.030 1 611 57 57 PHE HD2 H 7.517 0.030 1 612 57 57 PHE HE1 H 7.772 0.030 1 613 57 57 PHE HE2 H 7.772 0.030 1 614 57 57 PHE HZ H 7.772 0.030 1 615 57 57 PHE C C 177.612 0.300 1 616 57 57 PHE CA C 61.011 0.300 1 617 57 57 PHE CB C 38.616 0.300 1 618 57 57 PHE CD1 C 131.488 0.300 1 619 57 57 PHE CD2 C 131.488 0.300 1 620 57 57 PHE CE1 C 132.886 0.300 1 621 57 57 PHE CE2 C 132.886 0.300 1 622 57 57 PHE CZ C 131.155 0.300 1 623 57 57 PHE N N 117.871 0.300 1 624 58 58 VAL H H 8.113 0.030 1 625 58 58 VAL HA H 3.798 0.030 1 626 58 58 VAL HB H 2.438 0.030 1 627 58 58 VAL HG1 H 1.154 0.030 1 628 58 58 VAL HG2 H 1.072 0.030 1 629 58 58 VAL C C 179.586 0.300 1 630 58 58 VAL CA C 66.752 0.300 1 631 58 58 VAL CB C 32.323 0.300 1 632 58 58 VAL CG1 C 22.132 0.300 2 633 58 58 VAL CG2 C 20.990 0.300 2 634 58 58 VAL N N 122.657 0.300 1 635 59 59 GLU H H 8.614 0.030 1 636 59 59 GLU HA H 4.070 0.030 1 637 59 59 GLU HB2 H 2.028 0.030 2 638 59 59 GLU HB3 H 2.082 0.030 2 639 59 59 GLU HG2 H 2.507 0.030 2 640 59 59 GLU HG3 H 2.277 0.030 2 641 59 59 GLU C C 179.694 0.300 1 642 59 59 GLU CA C 59.516 0.300 1 643 59 59 GLU CB C 29.258 0.300 1 644 59 59 GLU CG C 36.920 0.300 1 645 59 59 GLU N N 119.195 0.300 1 646 60 60 GLU H H 8.006 0.030 1 647 60 60 GLU HA H 4.467 0.030 1 648 60 60 GLU HB2 H 2.248 0.030 2 649 60 60 GLU HB3 H 2.039 0.030 2 650 60 60 GLU HG2 H 2.484 0.030 2 651 60 60 GLU HG3 H 2.253 0.030 2 652 60 60 GLU C C 177.972 0.300 1 653 60 60 GLU CA C 58.735 0.300 1 654 60 60 GLU CB C 29.136 0.300 1 655 60 60 GLU CG C 34.659 0.300 1 656 60 60 GLU N N 121.630 0.300 1 657 61 61 ALA H H 8.473 0.030 1 658 61 61 ALA HA H 4.054 0.030 1 659 61 61 ALA HB H 1.511 0.030 1 660 61 61 ALA C C 180.405 0.300 1 661 61 61 ALA CA C 55.480 0.300 1 662 61 61 ALA CB C 17.335 0.300 1 663 61 61 ALA N N 120.857 0.300 1 664 62 62 GLU H H 7.990 0.030 1 665 62 62 GLU HA H 4.391 0.030 1 666 62 62 GLU HB2 H 2.107 0.030 2 667 62 62 GLU HB3 H 2.192 0.030 2 668 62 62 GLU HG2 H 2.432 0.030 2 669 62 62 GLU HG3 H 2.373 0.030 2 670 62 62 GLU C C 178.115 0.300 1 671 62 62 GLU CA C 58.765 0.300 1 672 62 62 GLU CB C 28.858 0.300 1 673 62 62 GLU CG C 35.212 0.300 1 674 62 62 GLU N N 119.247 0.300 1 675 63 63 ARG H H 7.977 0.030 1 676 63 63 ARG HA H 4.047 0.030 1 677 63 63 ARG HB2 H 2.029 0.030 1 678 63 63 ARG HB3 H 2.029 0.030 1 679 63 63 ARG HD2 H 3.305 0.030 2 680 63 63 ARG HD3 H 3.180 0.030 2 681 63 63 ARG HE H 6.932 0.030 1 682 63 63 ARG HG2 H 1.528 0.030 2 683 63 63 ARG HG3 H 1.771 0.030 2 684 63 63 ARG C C 180.024 0.300 1 685 63 63 ARG CA C 59.842 0.300 1 686 63 63 ARG CB C 30.389 0.300 1 687 63 63 ARG CD C 43.228 0.300 1 688 63 63 ARG CG C 28.165 0.300 1 689 63 63 ARG N N 121.198 0.300 1 690 63 63 ARG NE N 110.316 0.300 1 691 64 64 LEU H H 8.403 0.030 1 692 64 64 LEU HA H 4.066 0.030 1 693 64 64 LEU HB2 H 2.010 0.030 2 694 64 64 LEU HB3 H 1.459 0.030 2 695 64 64 LEU HD1 H 0.951 0.030 1 696 64 64 LEU HD2 H 0.891 0.030 1 697 64 64 LEU HG H 1.919 0.030 1 698 64 64 LEU C C 179.472 0.300 1 699 64 64 LEU CA C 57.380 0.300 1 700 64 64 LEU CB C 42.078 0.300 1 701 64 64 LEU CD1 C 26.081 0.300 2 702 64 64 LEU CD2 C 22.515 0.300 2 703 64 64 LEU CG C 26.709 0.300 1 704 64 64 LEU N N 118.833 0.300 1 705 65 65 ARG H H 8.123 0.030 1 706 65 65 ARG HA H 3.994 0.030 1 707 65 65 ARG HB2 H 2.143 0.030 2 708 65 65 ARG HB3 H 2.027 0.030 2 709 65 65 ARG HD2 H 3.183 0.030 2 710 65 65 ARG HD3 H 3.393 0.030 2 711 65 65 ARG HG2 H 1.722 0.030 2 712 65 65 ARG HG3 H 1.576 0.030 2 713 65 65 ARG C C 178.576 0.300 1 714 65 65 ARG CA C 59.706 0.300 1 715 65 65 ARG CB C 30.253 0.300 1 716 65 65 ARG CD C 43.150 0.300 1 717 65 65 ARG CG C 27.610 0.300 1 718 65 65 ARG N N 121.860 0.300 1 719 66 66 VAL H H 8.040 0.030 1 720 66 66 VAL HA H 3.791 0.030 1 721 66 66 VAL HB H 2.189 0.030 1 722 66 66 VAL HG1 H 1.077 0.030 1 723 66 66 VAL HG2 H 0.949 0.030 1 724 66 66 VAL C C 178.451 0.300 1 725 66 66 VAL CA C 65.617 0.300 1 726 66 66 VAL CB C 32.026 0.300 1 727 66 66 VAL CG1 C 22.182 0.300 2 728 66 66 VAL CG2 C 21.207 0.300 2 729 66 66 VAL N N 118.348 0.300 1 730 67 67 GLN H H 7.998 0.030 1 731 67 67 GLN HA H 4.063 0.030 1 732 67 67 GLN HB2 H 2.121 0.030 1 733 67 67 GLN HB3 H 2.121 0.030 1 734 67 67 GLN HE21 H 7.450 0.030 2 735 67 67 GLN HE22 H 6.829 0.030 2 736 67 67 GLN HG2 H 2.415 0.030 2 737 67 67 GLN HG3 H 2.341 0.030 2 738 67 67 GLN C C 177.480 0.300 1 739 67 67 GLN CA C 58.197 0.300 1 740 67 67 GLN CB C 28.866 0.300 1 741 67 67 GLN CG C 33.890 0.300 1 742 67 67 GLN N N 120.038 0.300 1 743 67 67 GLN NE2 N 111.922 0.300 1 744 68 68 HIS H H 8.191 0.030 1 745 68 68 HIS HA H 4.474 0.030 1 746 68 68 HIS HB2 H 3.273 0.030 2 747 68 68 HIS HB3 H 3.165 0.030 2 748 68 68 HIS HD2 H 6.879 0.030 1 749 68 68 HIS HE1 H 7.471 0.030 1 750 68 68 HIS C C 176.907 0.300 1 751 68 68 HIS CA C 58.767 0.300 1 752 68 68 HIS CB C 30.734 0.300 1 753 68 68 HIS CD2 C 119.923 0.300 1 754 68 68 HIS CE1 C 138.196 0.300 1 755 68 68 HIS N N 118.888 0.300 1 756 69 69 MET H H 7.987 0.030 1 757 69 69 MET HA H 4.289 0.030 1 758 69 69 MET HB2 H 2.173 0.030 1 759 69 69 MET HB3 H 2.173 0.030 1 760 69 69 MET HE H 2.138 0.030 1 761 69 69 MET HG2 H 2.634 0.030 2 762 69 69 MET HG3 H 2.734 0.030 2 763 69 69 MET C C 177.321 0.300 1 764 69 69 MET CA C 57.030 0.300 1 765 69 69 MET CB C 32.480 0.300 1 766 69 69 MET CE C 16.810 0.300 1 767 69 69 MET CG C 32.063 0.300 1 768 69 69 MET N N 117.960 0.300 1 769 70 70 GLN H H 7.898 0.030 1 770 70 70 GLN HA H 4.067 0.030 1 771 70 70 GLN HB2 H 2.086 0.030 1 772 70 70 GLN HB3 H 2.086 0.030 1 773 70 70 GLN HE21 H 7.598 0.030 2 774 70 70 GLN HE22 H 6.813 0.030 2 775 70 70 GLN HG2 H 2.413 0.030 2 776 70 70 GLN HG3 H 2.341 0.030 2 777 70 70 GLN C C 176.508 0.300 1 778 70 70 GLN CA C 57.111 0.300 1 779 70 70 GLN CB C 28.909 0.300 1 780 70 70 GLN CG C 33.887 0.300 1 781 70 70 GLN N N 118.455 0.300 1 782 70 70 GLN NE2 N 112.653 0.300 1 783 71 71 ASP H H 7.993 0.030 1 784 71 71 ASP HA H 4.481 0.030 1 785 71 71 ASP HB2 H 2.499 0.030 2 786 71 71 ASP HB3 H 2.430 0.030 2 787 71 71 ASP C C 175.723 0.300 1 788 71 71 ASP CA C 54.835 0.300 1 789 71 71 ASP CB C 41.142 0.300 1 790 71 71 ASP N N 118.985 0.300 1 791 72 72 HIS H H 7.927 0.030 1 792 72 72 HIS HA H 4.812 0.030 1 793 72 72 HIS HB2 H 2.993 0.030 2 794 72 72 HIS HB3 H 2.902 0.030 2 795 72 72 HIS HD2 H 6.842 0.030 1 796 72 72 HIS HE1 H 7.877 0.030 1 797 72 72 HIS C C 173.320 0.300 1 798 72 72 HIS CA C 54.278 0.300 1 799 72 72 HIS CB C 30.099 0.300 1 800 72 72 HIS CD2 C 121.017 0.300 1 801 72 72 HIS CE1 C 138.006 0.300 1 802 72 72 HIS N N 119.426 0.300 1 803 73 73 PRO HA H 4.438 0.030 1 804 73 73 PRO HB2 H 1.793 0.030 2 805 73 73 PRO HB3 H 2.269 0.030 2 806 73 73 PRO HD2 H 3.364 0.030 2 807 73 73 PRO HD3 H 3.529 0.030 2 808 73 73 PRO HG2 H 1.955 0.030 2 809 73 73 PRO HG3 H 1.895 0.030 2 810 73 73 PRO C C 177.163 0.300 1 811 73 73 PRO CA C 64.007 0.300 1 812 73 73 PRO CB C 32.078 0.300 1 813 73 73 PRO CD C 50.431 0.300 1 814 73 73 PRO CG C 27.330 0.300 1 815 74 74 ASN H H 8.911 0.030 1 816 74 74 ASN HA H 4.761 0.030 1 817 74 74 ASN HB2 H 2.858 0.030 2 818 74 74 ASN HB3 H 2.753 0.030 2 819 74 74 ASN HD21 H 7.600 0.030 2 820 74 74 ASN HD22 H 6.939 0.030 2 821 74 74 ASN C C 175.141 0.300 1 822 74 74 ASN CA C 53.114 0.300 1 823 74 74 ASN CB C 38.516 0.300 1 824 74 74 ASN N N 117.543 0.300 1 825 74 74 ASN ND2 N 112.792 0.300 1 826 75 75 TYR H H 8.014 0.030 1 827 75 75 TYR HA H 4.482 0.030 1 828 75 75 TYR HB2 H 3.081 0.030 1 829 75 75 TYR HB3 H 3.081 0.030 1 830 75 75 TYR HD1 H 7.120 0.030 1 831 75 75 TYR HD2 H 7.120 0.030 1 832 75 75 TYR HE1 H 6.789 0.030 1 833 75 75 TYR HE2 H 6.789 0.030 1 834 75 75 TYR C C 175.577 0.300 1 835 75 75 TYR CA C 58.521 0.300 1 836 75 75 TYR CB C 38.698 0.300 1 837 75 75 TYR CD1 C 133.253 0.300 1 838 75 75 TYR CD2 C 133.253 0.300 1 839 75 75 TYR CE1 C 118.190 0.300 1 840 75 75 TYR CE2 C 118.190 0.300 1 841 75 75 TYR N N 121.124 0.300 1 842 76 76 LYS H H 8.051 0.030 1 843 76 76 LYS HA H 4.311 0.030 1 844 76 76 LYS HB2 H 1.672 0.030 2 845 76 76 LYS HB3 H 1.789 0.030 2 846 76 76 LYS HD2 H 1.654 0.030 1 847 76 76 LYS HD3 H 1.654 0.030 1 848 76 76 LYS HE2 H 2.979 0.030 1 849 76 76 LYS HE3 H 2.979 0.030 1 850 76 76 LYS HG2 H 1.353 0.030 1 851 76 76 LYS HG3 H 1.353 0.030 1 852 76 76 LYS C C 175.888 0.300 1 853 76 76 LYS CA C 55.928 0.300 1 854 76 76 LYS CB C 33.265 0.300 1 855 76 76 LYS CD C 29.028 0.300 1 856 76 76 LYS CE C 42.130 0.300 1 857 76 76 LYS CG C 24.612 0.300 1 858 76 76 LYS N N 124.094 0.300 1 859 77 77 SER H H 8.173 0.030 1 860 77 77 SER HA H 4.406 0.030 1 861 77 77 SER HB2 H 3.879 0.030 1 862 77 77 SER HB3 H 3.879 0.030 1 863 77 77 SER C C 174.563 0.300 1 864 77 77 SER CA C 58.261 0.300 1 865 77 77 SER CB C 64.007 0.300 1 866 77 77 SER N N 117.024 0.300 1 867 78 78 GLY H H 8.217 0.030 1 868 78 78 GLY HA2 H 4.101 0.030 2 869 78 78 GLY HA3 H 4.166 0.030 2 870 78 78 GLY C C 171.767 0.300 1 871 78 78 GLY CA C 44.689 0.300 1 872 78 78 GLY N N 110.640 0.300 1 stop_ save_