data_15439 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; URN1 FF domain yeast ; _BMRB_accession_number 15439 _BMRB_flat_file_name bmr15439.str _Entry_type original _Submission_date 2007-08-21 _Accession_date 2007-08-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'URN1 FF domain yeast' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bonet Roman . . 2 Ramirez-Espain Ximena . . 3 Macias Maria J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 353 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-05 update BMRB 'update residue sequence in entity' 2008-11-21 update BMRB 'update entry citation' 2008-06-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_BMC _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the yeast URN1 splicing factor FF domain: Comparative analysis of charge distributions in FF domain structures-FFs and SURPs, two domains with a similar fold ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18536009 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bonet Roman . . 2 Ramirez-Espain Ximena . . 3 Macias Maria J. . stop_ _Journal_abbreviation Proteins _Journal_volume 73 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1001 _Page_last 1009 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $FF 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_FF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FF _Molecular_mass 6868.629 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; AMGDIDERNIFFELFDRYKL DKFSTWSLQSKKIENDPDFY KIRDDTVRESLFEEWCGE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 MET 3 4 GLY 4 5 ASP 5 6 ILE 6 7 ASP 7 8 GLU 8 9 ARG 9 10 ASN 10 11 ILE 11 12 PHE 12 13 PHE 13 14 GLU 14 15 LEU 15 16 PHE 16 17 ASP 17 18 ARG 18 19 TYR 19 20 LYS 20 21 LEU 21 22 ASP 22 23 LYS 23 24 PHE 24 25 SER 25 26 THR 26 27 TRP 27 28 SER 28 29 LEU 29 30 GLN 30 31 SER 31 32 LYS 32 33 LYS 33 34 ILE 34 35 GLU 35 36 ASN 36 37 ASP 37 38 PRO 38 39 ASP 39 40 PHE 40 41 TYR 41 42 LYS 42 43 ILE 43 44 ARG 44 45 ASP 45 46 ASP 46 47 THR 47 48 VAL 48 49 ARG 49 50 GLU 50 51 SER 51 52 LEU 52 53 PHE 53 54 GLU 54 55 GLU 55 56 TRP 56 57 CYS 57 58 GLY 58 59 GLU 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 2JUC "Urn1 Ff Domain Yeast" 100.00 59 100.00 100.00 5.94e-33 DBJ GAA27107 "K7_Urn1p [Saccharomyces cerevisiae Kyokai no. 7]" 94.83 461 98.18 100.00 2.98e-28 EMBL CAY87107 "EC1118_1P2_4885p [Saccharomyces cerevisiae EC1118]" 94.83 461 100.00 100.00 1.10e-28 GB AAB68289 "Ypr152cp [Saccharomyces cerevisiae]" 94.83 465 100.00 100.00 1.08e-28 GB AAT92759 "YPR152C [Saccharomyces cerevisiae]" 94.83 465 100.00 100.00 1.08e-28 GB AFO64407 "URN1 [Saccharomyces cerevisiae]" 94.83 461 100.00 100.00 1.18e-28 GB AFO64408 "URN1 [Saccharomyces cerevisiae]" 94.83 461 100.00 100.00 1.11e-28 GB AFO64409 "URN1 [Saccharomyces cerevisiae]" 94.83 461 100.00 100.00 1.23e-28 REF NP_015478 "Urn1p [Saccharomyces cerevisiae S288c]" 94.83 465 100.00 100.00 1.08e-28 SP Q06525 "RecName: Full=Pre-mRNA-splicing factor URN1; AltName: Full=U2-U5-U6 snRNP, RES complex and NTC-interacting pre-mRNA-splicing fa" 94.83 465 100.00 100.00 1.08e-28 TPG DAA11564 "TPA: Urn1p [Saccharomyces cerevisiae S288c]" 94.83 465 100.00 100.00 1.08e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FF 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $FF 'recombinant technology' . Escherichia coli . petm30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details unlabeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FF 0.5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 130 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ save_sample2 _Saveframe_category sample _Sample_type solution _Details Nlabeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FF 0.5 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 130 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ save_sample3 _Saveframe_category sample _Sample_type solution _Details Clabeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FF 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 130 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample2 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample2 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.2 pH pressure 1 . atm temperature 285 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $BMC $BMC DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $BMC $BMC DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $BMC $BMC 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample2 $sample3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 1 ALA H H 8.595 0.02 . 2 2 1 ALA HA H 4.115 0.02 . 3 2 1 ALA HB H 1.242 0.005 . 4 3 2 MET H H 8.439 0.009 . 5 3 2 MET HA H 4.325 0.02 . 6 3 2 MET HB2 H 1.932 0.003 . 7 3 2 MET HB3 H 1.858 0.005 . 8 3 2 MET HG2 H 2.431 0.001 . 9 3 2 MET HG3 H 2.359 0.002 . 10 4 3 GLY H H 8.086 0.016 . 11 5 4 ASP H H 8.069 0.001 . 12 5 4 ASP HA H 4.428 0.02 . 13 5 4 ASP HB2 H 2.544 0.002 . 14 5 4 ASP HB3 H 2.495 0.002 . 15 6 5 ILE H H 7.884 0.02 . 16 6 5 ILE HA H 3.906 0.02 . 17 6 5 ILE HB H 1.726 0.02 . 18 6 5 ILE HD1 H 0.677 0.004 . 19 6 5 ILE HG12 H 1.286 0.003 . 20 6 5 ILE HG13 H 1.098 0.102 . 21 6 5 ILE HG2 H 0.732 0.001 . 22 7 6 ASP H H 8.259 0.001 . 23 7 6 ASP HA H 4.350 0.003 . 24 7 6 ASP HB2 H 2.588 0.002 . 25 7 6 ASP HB3 H 2.486 0.004 . 26 8 7 GLU H H 8.434 0.002 . 27 8 7 GLU HA H 3.782 0.02 . 28 8 7 GLU HB2 H 1.775 0.001 . 29 8 7 GLU HG2 H 2.099 0.02 . 30 9 8 ARG H H 7.674 0.02 . 31 9 8 ARG HA H 3.482 0.02 . 32 9 8 ARG HB2 H 1.470 0.002 . 33 9 8 ARG HB3 H 1.442 0.005 . 34 9 8 ARG HD2 H 2.868 0.006 . 35 9 8 ARG HD3 H 2.772 0.003 . 36 9 8 ARG HE H 7.240 0.02 . 37 9 8 ARG HG2 H 0.883 0.02 . 38 9 8 ARG HG3 H 0.701 0.005 . 39 10 9 ASN H H 7.776 0.001 . 40 10 9 ASN HA H 4.185 0.001 . 41 10 9 ASN HB2 H 2.656 0.001 . 42 10 9 ASN HD21 H 7.721 0.001 . 43 10 9 ASN HD22 H 6.756 0.02 . 44 11 10 ILE H H 7.747 0.02 . 45 11 10 ILE HA H 3.555 0.02 . 46 11 10 ILE HB H 1.780 0.02 . 47 11 10 ILE HD1 H 0.653 0.02 . 48 11 10 ILE HG12 H 1.526 0.003 . 49 11 10 ILE HG13 H 1.012 0.004 . 50 11 10 ILE HG2 H 0.531 0.02 . 51 12 11 PHE H H 7.895 0.02 . 52 12 11 PHE HA H 3.356 0.02 . 53 12 11 PHE HB2 H 2.795 0.004 . 54 12 11 PHE HB3 H 2.054 0.001 . 55 12 11 PHE HD1 H 6.995 0.02 . 56 12 11 PHE HD2 H 6.995 0.02 . 57 12 11 PHE HE1 H 6.899 0.02 . 58 12 11 PHE HE2 H 6.899 0.02 . 59 12 11 PHE HZ H 7.171 0.002 . 60 13 12 PHE H H 8.563 0.003 . 61 13 12 PHE HA H 3.868 0.02 . 62 13 12 PHE HB2 H 3.354 0.001 . 63 13 12 PHE HB3 H 3.260 0.005 . 64 13 12 PHE HD1 H 7.210 0.02 . 65 13 12 PHE HD2 H 7.210 0.02 . 66 13 12 PHE HE1 H 7.464 0.02 . 67 13 12 PHE HE2 H 7.464 0.02 . 68 13 12 PHE HZ H 7.037 0.02 . 69 14 13 GLU H H 7.665 0.02 . 70 14 13 GLU HA H 4.014 0.001 . 71 14 13 GLU HB2 H 1.898 0.001 . 72 14 13 GLU HG2 H 2.405 0.001 . 73 14 13 GLU HG3 H 2.211 0.006 . 74 15 14 LEU H H 7.348 0.02 . 75 15 14 LEU HA H 3.876 0.001 . 76 15 14 LEU HB2 H 1.626 0.001 . 77 15 14 LEU HB3 H 1.160 0.02 . 78 15 14 LEU HD1 H 0.669 0.02 . 79 15 14 LEU HD2 H 0.288 0.02 . 80 15 14 LEU HG H 1.256 0.02 . 81 16 15 PHE H H 7.938 0.02 . 82 16 15 PHE HA H 3.969 0.001 . 83 16 15 PHE HB2 H 1.516 0.02 . 84 16 15 PHE HB3 H 0.823 0.004 . 85 16 15 PHE HD1 H 6.358 0.02 . 86 16 15 PHE HD2 H 6.358 0.02 . 87 16 15 PHE HE1 H 7.018 0.002 . 88 16 15 PHE HE2 H 7.018 0.002 . 89 16 15 PHE HZ H 7.142 0.002 . 90 17 16 ASP H H 7.865 0.02 . 91 17 16 ASP HA H 4.679 0.004 . 92 17 16 ASP HB2 H 2.892 0.002 . 93 17 16 ASP HB3 H 2.673 0.02 . 94 18 17 ARG H H 8.784 0.02 . 95 18 17 ARG HA H 3.953 0.02 . 96 18 17 ARG HB2 H 1.919 0.002 . 97 18 17 ARG HB3 H 1.818 0.001 . 98 18 17 ARG HD2 H 3.077 0.004 . 99 18 17 ARG HD3 H 2.972 0.006 . 100 18 17 ARG HE H 7.284 0.002 . 101 18 17 ARG HG2 H 1.389 0.02 . 102 18 17 ARG HG3 H 1.265 0.005 . 103 18 17 ARG HH21 H 6.789 0.001 . 104 19 18 TYR H H 7.408 0.035 . 105 19 18 TYR HA H 4.190 0.02 . 106 19 18 TYR HB2 H 2.935 0.001 . 107 19 18 TYR HB3 H 2.326 0.02 . 108 19 18 TYR HD1 H 7.264 0.02 . 109 19 18 TYR HD2 H 7.264 0.02 . 110 19 18 TYR HE1 H 6.700 0.02 . 111 19 18 TYR HE2 H 6.700 0.02 . 112 20 19 LYS H H 7.959 0.001 . 113 20 19 LYS HA H 4.069 0.001 . 114 20 19 LYS HB2 H 1.880 0.02 . 115 20 19 LYS HB3 H 1.781 0.003 . 116 20 19 LYS HD2 H 1.583 0.002 . 117 20 19 LYS HE2 H 2.882 0.02 . 118 20 19 LYS HG2 H 1.318 0.02 . 119 21 20 LEU H H 7.477 0.02 . 120 21 20 LEU HA H 4.023 0.001 . 121 21 20 LEU HB2 H 1.863 0.02 . 122 21 20 LEU HB3 H 1.446 0.02 . 123 21 20 LEU HD1 H 0.725 0.001 . 124 21 20 LEU HD2 H 0.627 0.001 . 125 21 20 LEU HG H 1.977 0.003 . 126 22 21 ASP H H 7.408 0.02 . 127 22 21 ASP HA H 4.496 0.02 . 128 22 21 ASP HB2 H 2.555 0.001 . 129 23 22 LYS H H 8.279 0.002 . 130 23 22 LYS HA H 4.205 0.004 . 131 23 22 LYS HB2 H 1.201 0.010 . 132 23 22 LYS HB3 H 0.947 0.02 . 133 23 22 LYS HD2 H 0.934 0.02 . 134 23 22 LYS HD3 H 0.862 0.007 . 135 23 22 LYS HE2 H 1.729 0.002 . 136 23 22 LYS HE3 H 1.239 0.02 . 137 23 22 LYS HG2 H 0.731 0.003 . 138 23 22 LYS HG3 H 0.479 0.003 . 139 23 22 LYS HZ H 6.961 0.001 . 140 24 23 PHE H H 8.420 0.02 . 141 24 23 PHE HA H 4.595 0.005 . 142 24 23 PHE HB2 H 3.263 0.002 . 143 24 23 PHE HB3 H 2.854 0.02 . 144 24 23 PHE HD1 H 7.165 0.02 . 145 24 23 PHE HD2 H 7.165 0.02 . 146 25 24 SER H H 7.309 0.002 . 147 25 24 SER HA H 4.714 0.001 . 148 25 24 SER HB2 H 3.740 0.001 . 149 25 24 SER HB3 H 3.712 0.003 . 150 26 25 THR H H 8.644 0.02 . 151 26 25 THR HA H 4.886 0.001 . 152 26 25 THR HB H 4.501 0.003 . 153 26 25 THR HG2 H 1.194 0.02 . 154 27 26 TRP H H 9.578 0.02 . 155 27 26 TRP HA H 3.704 0.001 . 156 27 26 TRP HB2 H 3.314 0.02 . 157 27 26 TRP HB3 H 3.054 0.002 . 158 27 26 TRP HD1 H 6.914 0.02 . 159 27 26 TRP HE1 H 10.970 0.002 . 160 27 26 TRP HE3 H 6.200 0.02 . 161 27 26 TRP HH2 H 6.923 0.02 . 162 27 26 TRP HZ2 H 7.574 0.002 . 163 27 26 TRP HZ3 H 6.338 0.02 . 164 28 27 SER H H 8.693 0.02 . 165 28 27 SER HA H 3.684 0.002 . 166 28 27 SER HB2 H 3.654 0.002 . 167 28 27 SER HB3 H 3.527 0.002 . 168 29 28 LEU H H 6.969 0.001 . 169 29 28 LEU HA H 4.057 0.02 . 170 29 28 LEU HB2 H 1.705 0.02 . 171 29 28 LEU HB3 H 1.238 0.02 . 172 29 28 LEU HD1 H 0.780 0.001 . 173 29 28 LEU HD2 H 0.676 0.02 . 174 29 28 LEU HG H 1.342 0.02 . 175 30 29 GLN H H 8.368 0.02 . 176 30 29 GLN HA H 3.657 0.001 . 177 30 29 GLN HB2 H 1.993 0.001 . 178 30 29 GLN HB3 H 1.102 0.003 . 179 30 29 GLN HE21 H 7.612 0.02 . 180 30 29 GLN HE22 H 7.235 0.02 . 181 30 29 GLN HG2 H 2.607 0.02 . 182 30 29 GLN HG3 H 2.556 0.004 . 183 31 30 SER H H 8.140 0.02 . 184 31 30 SER HA H 2.749 0.02 . 185 31 30 SER HB2 H 2.384 0.02 . 186 31 30 SER HB3 H 1.190 0.02 . 187 32 31 LYS H H 6.297 0.001 . 188 32 31 LYS HA H 3.516 0.02 . 189 32 31 LYS HB2 H 1.574 0.02 . 190 32 31 LYS HB3 H 1.469 0.02 . 191 32 31 LYS HD2 H 1.389 0.005 . 192 32 31 LYS HG2 H 1.290 0.008 . 193 32 31 LYS HG3 H 1.238 0.02 . 194 33 32 LYS H H 7.150 0.02 . 195 33 32 LYS HA H 3.823 0.001 . 196 33 32 LYS HB2 H 1.705 0.002 . 197 33 32 LYS HB3 H 1.641 0.033 . 198 33 32 LYS HD2 H 1.574 0.02 . 199 33 32 LYS HE2 H 2.903 0.004 . 200 33 32 LYS HG2 H 1.322 0.001 . 201 34 33 ILE H H 6.526 0.02 . 202 34 33 ILE HA H 3.555 0.02 . 203 34 33 ILE HB H 1.664 0.002 . 204 34 33 ILE HD1 H 1.090 0.001 . 205 34 33 ILE HG12 H 1.195 0.02 . 206 34 33 ILE HG13 H 0.712 0.002 . 207 34 33 ILE HG2 H 0.128 0.02 . 208 35 34 GLU H H 6.325 0.002 . 209 35 34 GLU HB2 H 1.495 0.02 . 210 35 34 GLU HB3 H 1.236 0.001 . 211 35 34 GLU HG2 H 1.945 0.02 . 212 35 34 GLU HG3 H 1.780 0.003 . 213 36 35 ASN H H 7.661 0.002 . 214 36 35 ASN HA H 4.839 0.001 . 215 36 35 ASN HB2 H 2.727 0.02 . 216 36 35 ASN HB3 H 2.304 0.02 . 217 36 35 ASN HD21 H 7.446 0.001 . 218 36 35 ASN HD22 H 6.892 0.02 . 219 37 36 ASP H H 7.678 0.003 . 220 37 36 ASP HA H 4.711 0.003 . 221 37 36 ASP HB2 H 2.649 0.02 . 222 37 36 ASP HB3 H 2.205 0.02 . 223 38 37 PRO HA H 4.302 0.002 . 224 38 37 PRO HB2 H 2.284 0.003 . 225 38 37 PRO HB3 H 1.861 0.001 . 226 38 37 PRO HD2 H 3.820 0.002 . 227 38 37 PRO HD3 H 3.523 0.02 . 228 38 37 PRO HG2 H 1.977 0.003 . 229 38 37 PRO HG3 H 1.919 0.004 . 230 39 38 ASP H H 9.282 0.02 . 231 39 38 ASP HA H 4.237 0.02 . 232 39 38 ASP HB2 H 2.367 0.002 . 233 39 38 ASP HB3 H 2.054 0.002 . 234 40 39 PHE H H 8.113 0.02 . 235 40 39 PHE HA H 3.731 0.02 . 236 40 39 PHE HB2 H 2.985 0.001 . 237 40 39 PHE HB3 H 2.660 0.001 . 238 40 39 PHE HD1 H 6.211 0.001 . 239 40 39 PHE HD2 H 6.211 0.001 . 240 40 39 PHE HE1 H 7.072 0.02 . 241 40 39 PHE HE2 H 7.072 0.02 . 242 40 39 PHE HZ H 7.218 0.02 . 243 41 40 TYR H H 6.892 0.02 . 244 41 40 TYR HA H 4.157 0.003 . 245 41 40 TYR HB2 H 3.309 0.006 . 246 41 40 TYR HB3 H 2.642 0.001 . 247 41 40 TYR HD1 H 7.120 0.001 . 248 41 40 TYR HD2 H 7.120 0.001 . 249 41 40 TYR HE1 H 6.839 0.002 . 250 41 40 TYR HE2 H 6.839 0.002 . 251 42 41 LYS H H 7.741 0.02 . 252 42 41 LYS HA H 3.957 0.02 . 253 42 41 LYS HB2 H 1.934 0.02 . 254 42 41 LYS HB3 H 1.786 0.002 . 255 42 41 LYS HD2 H 1.413 0.02 . 256 42 41 LYS HE2 H 2.846 0.003 . 257 42 41 LYS HG2 H 1.534 0.02 . 258 42 41 LYS HG3 H 1.382 0.001 . 259 43 42 ILE H H 6.697 0.02 . 260 43 42 ILE HA H 3.906 0.02 . 261 43 42 ILE HB H 0.913 0.02 . 262 43 42 ILE HD1 H -0.174 0.02 . 263 43 42 ILE HG12 H 0.853 0.02 . 264 43 42 ILE HG13 H 0.619 0.02 . 265 43 42 ILE HG2 H 0.459 0.02 . 266 44 43 ARG H H 8.301 0.02 . 267 44 43 ARG HA H 4.112 0.02 . 268 44 43 ARG HB2 H 1.801 0.02 . 269 44 43 ARG HD2 H 3.096 0.005 . 270 44 43 ARG HE H 7.183 0.02 . 271 44 43 ARG HG2 H 1.554 0.002 . 272 44 43 ARG HG3 H 1.497 0.003 . 273 45 44 ASP H H 7.018 0.02 . 274 45 44 ASP HA H 4.568 0.02 . 275 45 44 ASP HB2 H 2.597 0.02 . 276 45 44 ASP HB3 H 2.356 0.02 . 277 46 45 ASP H H 9.217 0.001 . 278 46 45 ASP HA H 4.074 0.02 . 279 46 45 ASP HB2 H 2.665 0.02 . 280 46 45 ASP HB3 H 2.475 0.001 . 281 47 46 THR H H 8.342 0.02 . 282 47 46 THR HA H 4.026 0.02 . 283 47 46 THR HB H 3.970 0.02 . 284 47 46 THR HG2 H 1.154 0.001 . 285 48 47 VAL H H 6.921 0.02 . 286 48 47 VAL HA H 3.468 0.002 . 287 48 47 VAL HB H 1.831 0.001 . 288 48 47 VAL HG1 H 0.728 0.02 . 289 48 47 VAL HG2 H 0.600 0.001 . 290 49 48 ARG H H 6.878 0.02 . 291 49 48 ARG HA H 2.975 0.005 . 292 49 48 ARG HB2 H 1.741 0.02 . 293 49 48 ARG HB3 H 1.346 0.004 . 294 49 48 ARG HD2 H 2.790 0.02 . 295 49 48 ARG HD3 H 2.597 0.02 . 296 49 48 ARG HE H 6.226 0.001 . 297 49 48 ARG HG2 H 1.168 0.002 . 298 49 48 ARG HG3 H 0.607 0.02 . 299 50 49 GLU H H 7.701 0.02 . 300 50 49 GLU HA H 3.971 0.02 . 301 50 49 GLU HB2 H 1.530 0.02 . 302 50 49 GLU HB3 H 0.983 0.001 . 303 50 49 GLU HG2 H 2.094 0.02 . 304 50 49 GLU HG3 H 1.780 0.02 . 305 51 50 SER H H 7.394 0.02 . 306 51 50 SER HA H 4.057 0.02 . 307 51 50 SER HB2 H 3.807 0.02 . 308 52 51 LEU H H 7.920 0.02 . 309 52 51 LEU HA H 4.237 0.002 . 310 52 51 LEU HB2 H 2.080 0.005 . 311 52 51 LEU HB3 H 1.313 0.02 . 312 52 51 LEU HD1 H 0.706 0.02 . 313 52 51 LEU HD2 H 0.269 0.02 . 314 52 51 LEU HG H 1.591 0.02 . 315 53 52 PHE H H 8.079 0.02 . 316 53 52 PHE HA H 3.897 0.02 . 317 53 52 PHE HB2 H 2.772 0.02 . 318 53 52 PHE HB3 H 2.539 0.02 . 319 53 52 PHE HD1 H 7.016 0.02 . 320 53 52 PHE HD2 H 7.016 0.02 . 321 54 53 GLU H H 8.466 0.02 . 322 54 53 GLU HA H 3.695 0.02 . 323 54 53 GLU HB2 H 2.243 0.002 . 324 54 53 GLU HB3 H 1.940 0.02 . 325 54 53 GLU HG2 H 2.500 0.001 . 326 54 53 GLU HG3 H 2.097 0.001 . 327 55 54 GLU H H 7.923 0.02 . 328 55 54 GLU HA H 3.882 0.02 . 329 55 54 GLU HB2 H 2.292 0.003 . 330 55 54 GLU HG2 H 2.460 0.001 . 331 55 54 GLU HG3 H 2.167 0.005 . 332 56 55 TRP H H 8.690 0.02 . 333 56 55 TRP HA H 3.422 0.02 . 334 56 55 TRP HB2 H 3.198 0.02 . 335 56 55 TRP HB3 H 2.728 0.001 . 336 56 55 TRP HD1 H 6.311 0.02 . 337 56 55 TRP HE1 H 10.041 0.02 . 338 56 55 TRP HE3 H 6.856 0.02 . 339 56 55 TRP HH2 H 7.098 0.003 . 340 56 55 TRP HZ2 H 7.413 0.02 . 341 56 55 TRP HZ3 H 6.360 0.002 . 342 57 56 CYS H H 7.992 0.02 . 343 57 56 CYS HA H 3.128 0.001 . 344 57 56 CYS HB2 H 2.655 0.001 . 345 57 56 CYS HB3 H 2.362 0.004 . 346 58 57 GLY H H 7.189 0.02 . 347 58 57 GLY HA2 H 3.851 0.02 . 348 58 57 GLY HA3 H 3.540 0.02 . 349 59 58 GLU H H 7.127 0.02 . 350 59 58 GLU HA H 3.909 0.02 . 351 59 58 GLU HB2 H 1.818 0.004 . 352 59 58 GLU HB3 H 1.622 0.02 . 353 59 58 GLU HG2 H 2.077 0.02 . stop_ save_