data_15058 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H assignment of En-6 ; _BMRB_accession_number 15058 _BMRB_flat_file_name bmr15058.str _Entry_type original _Submission_date 2006-11-29 _Accession_date 2006-11-29 _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 Pedrini Bill . . 2 Placzek William J. . 3 Koculi Eda . . 4 Alimenti Claudio . . 5 LaTerza Antonietta . . 6 Luporini Pierangelo . . 7 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 310 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-16 original author . stop_ _Original_release_date 2007-10-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Cold-adaptation in sea-water-borne signal proteins: Sequence and NMR structure of the pheromone En-6 from the Antarctic ciliate Euplotes nobilii' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17663000 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pedrini Bill . . 2 Placzek William J. . 3 Koculi Eda . . 4 Alimenti Claudio . . 5 LaTerza Antonietta . . 6 Luporini Pierangelo . . 7 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 372 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 277 _Page_last 286 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'En-6 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'En-6 monomer' $En-6 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_En-6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common En-6 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; TDPEEHFDPNTNCDYTNSQD AWDYCTNYIVNSSCGEICCN DCFDETGTGACRAQAFGNSC LNW ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ASP 3 PRO 4 GLU 5 GLU 6 HIS 7 PHE 8 ASP 9 PRO 10 ASN 11 THR 12 ASN 13 CYS 14 ASP 15 TYR 16 THR 17 ASN 18 SER 19 GLN 20 ASP 21 ALA 22 TRP 23 ASP 24 TYR 25 CYS 26 THR 27 ASN 28 TYR 29 ILE 30 VAL 31 ASN 32 SER 33 SER 34 CYS 35 GLY 36 GLU 37 ILE 38 CYS 39 CYS 40 ASN 41 ASP 42 CYS 43 PHE 44 ASP 45 GLU 46 THR 47 GLY 48 THR 49 GLY 50 ALA 51 CYS 52 ARG 53 ALA 54 GLN 55 ALA 56 PHE 57 GLY 58 ASN 59 SER 60 CYS 61 LEU 62 ASN 63 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2JMS "Nmr Structure Of En-6 Pheromone From The Antarctic Ciliate Euplotes Nobilii" 100.00 63 100.00 100.00 2.80e-37 GB ABK15649 "pheromone En-6 [Euplotes nobilii]" 100.00 94 100.00 100.00 3.27e-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 _Strain $En-6 'Euplotes nobilii' 184062 Eukaryota . Euplotes nobilii AC-4 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 $En-6 'purified from the natural source' . Euplotes nobilii AC-4 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $En-6 1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $En-6 1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'DSS for chemical shift calibration' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $En-6 1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' DSS 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.5.3 loop_ _Vendor _Address _Electronic_address 'Keller, R' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Computer Aided Resonance Assignment' save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_ATNOS-CANDID _Saveframe_category software _Name ATNOS-CANDID _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak assignment' 'peak picking' 'structure solution' stop_ _Details 'For NOESY peak picking / NOESY peak assignment / Torsion angle dynamics; iteration of 7 cycles' save_ save_OPALp _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Guntert' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'peak assignment' 'peak picking' 'structure solution' stop_ _Details 'For NOESY peak picking / NOESY peak assignment / Torsion angle dynamics; iteration of 7 cycles' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_1D_1H_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 0.1 pH pressure 1 . atm temperature 298 0.5 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 H 1 'methyl protons' ppm 0 internal direct . . . 1.0 $entry_citation $entry_citation 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_EN6_NMR-STAR _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '1D 1H' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'En-6 monomer' _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 1 1 THR HA H 3.676 0.005 1 2 1 1 THR HB H 3.836 0.005 1 3 1 1 THR HG2 H 0.946 0.005 1 4 2 2 ASP HA H 4.798 0.005 1 5 2 2 ASP HB2 H 2.766 0.005 1 6 2 2 ASP HB3 H 2.517 0.005 1 7 3 3 PRO HA H 3.942 0.005 1 8 3 3 PRO HB2 H 1.766 0.005 1 9 3 3 PRO HB3 H 1.932 0.005 1 10 3 3 PRO HG2 H 0.709 0.005 1 11 3 3 PRO HG3 H 1.371 0.005 1 12 3 3 PRO HD2 H 3.302 0.005 1 13 3 3 PRO HD3 H 3.543 0.005 1 14 4 4 GLU H H 8.041 0.005 1 15 4 4 GLU HA H 4.077 0.005 1 16 4 4 GLU HB2 H 2.054 0.005 1 17 4 4 GLU HB3 H 1.990 0.005 1 18 4 4 GLU HG2 H 2.318 0.005 2 19 5 5 GLU H H 7.618 0.005 1 20 5 5 GLU HA H 4.086 0.005 1 21 5 5 GLU HB2 H 1.813 0.005 1 22 5 5 GLU HB3 H 1.919 0.005 1 23 5 5 GLU HG2 H 2.015 0.005 1 24 5 5 GLU HG3 H 2.157 0.005 1 25 6 6 HIS H H 7.572 0.005 1 26 6 6 HIS HA H 5.069 0.005 1 27 6 6 HIS HB2 H 2.891 0.005 1 28 6 6 HIS HB3 H 4.142 0.005 1 29 6 6 HIS HD2 H 7.307 0.005 1 30 6 6 HIS HE1 H 8.624 0.005 1 31 7 7 PHE H H 7.693 0.005 1 32 7 7 PHE HA H 4.558 0.005 1 33 7 7 PHE HB2 H 3.141 0.005 1 34 7 7 PHE HB3 H 3.319 0.005 1 35 7 7 PHE HD1 H 6.996 0.005 3 36 7 7 PHE HE1 H 7.104 0.005 3 37 8 8 ASP H H 8.085 0.005 1 38 8 8 ASP HA H 4.608 0.005 1 39 8 8 ASP HB2 H 2.466 0.005 2 40 9 9 PRO HA H 4.490 0.005 1 41 9 9 PRO HB2 H 2.048 0.005 1 42 9 9 PRO HB3 H 1.975 0.005 1 43 9 9 PRO HG2 H 1.499 0.005 1 44 9 9 PRO HG3 H 1.842 0.005 1 45 9 9 PRO HD2 H 3.111 0.005 1 46 9 9 PRO HD3 H 1.132 0.005 1 47 10 10 ASN H H 8.290 0.005 1 48 10 10 ASN HA H 4.921 0.005 1 49 10 10 ASN HB2 H 3.007 0.005 1 50 10 10 ASN HB3 H 3.474 0.005 1 51 10 10 ASN HD21 H 7.616 0.005 1 52 10 10 ASN HD22 H 7.563 0.005 1 53 11 11 THR H H 7.886 0.005 1 54 11 11 THR HA H 4.012 0.005 1 55 11 11 THR HB H 4.260 0.005 1 56 11 11 THR HG2 H 1.256 0.005 1 57 12 12 ASN H H 8.452 0.005 1 58 12 12 ASN HA H 4.734 0.005 1 59 12 12 ASN HB2 H 2.556 0.005 1 60 12 12 ASN HB3 H 2.826 0.005 1 61 12 12 ASN HD21 H 7.748 0.005 1 62 12 12 ASN HD22 H 6.747 0.005 1 63 13 13 CYS H H 7.391 0.005 1 64 13 13 CYS HA H 4.556 0.005 1 65 13 13 CYS HB2 H 2.847 0.005 1 66 13 13 CYS HB3 H 3.329 0.005 1 67 14 14 ASP H H 9.212 0.005 1 68 14 14 ASP HA H 4.344 0.005 1 69 14 14 ASP HB2 H 1.737 0.005 1 70 14 14 ASP HB3 H 2.085 0.005 1 71 15 15 TYR H H 7.214 0.005 1 72 15 15 TYR HA H 4.889 0.005 1 73 15 15 TYR HB2 H 2.560 0.005 1 74 15 15 TYR HB3 H 3.375 0.005 1 75 15 15 TYR HD1 H 7.121 0.005 3 76 15 15 TYR HE1 H 6.388 0.005 3 77 16 16 THR H H 9.063 0.005 1 78 16 16 THR HA H 4.541 0.005 1 79 16 16 THR HB H 4.647 0.005 1 80 16 16 THR HG2 H 1.275 0.005 1 81 17 17 ASN H H 7.518 0.005 1 82 17 17 ASN HA H 4.766 0.005 1 83 17 17 ASN HB2 H 2.848 0.005 1 84 17 17 ASN HB3 H 2.796 0.005 1 85 17 17 ASN HD21 H 7.272 0.005 1 86 17 17 ASN HD22 H 7.445 0.005 1 87 18 18 SER H H 8.710 0.005 1 88 18 18 SER HA H 2.765 0.005 1 89 18 18 SER HB2 H 3.486 0.005 2 90 19 19 GLN H H 8.005 0.005 1 91 19 19 GLN HA H 3.992 0.005 1 92 19 19 GLN HB2 H 2.111 0.005 1 93 19 19 GLN HB3 H 2.156 0.005 1 94 19 19 GLN HG2 H 2.409 0.005 1 95 19 19 GLN HG3 H 2.466 0.005 1 96 19 19 GLN HE21 H 6.741 0.005 1 97 19 19 GLN HE22 H 8.083 0.005 1 98 20 20 ASP H H 8.265 0.005 1 99 20 20 ASP HA H 4.458 0.005 1 100 20 20 ASP HB2 H 2.660 0.005 1 101 20 20 ASP HB3 H 2.753 0.005 1 102 21 21 ALA H H 7.769 0.005 1 103 21 21 ALA HA H 3.905 0.005 1 104 21 21 ALA HB H 1.481 0.005 1 105 22 22 TRP H H 8.751 0.005 1 106 22 22 TRP HA H 4.315 0.005 1 107 22 22 TRP HB2 H 3.395 0.005 2 108 22 22 TRP HD1 H 7.226 0.005 1 109 22 22 TRP HE1 H 9.860 0.005 1 110 22 22 TRP HE3 H 6.799 0.005 1 111 22 22 TRP HZ2 H 7.295 0.005 1 112 22 22 TRP HZ3 H 6.137 0.005 1 113 22 22 TRP HH2 H 6.700 0.005 1 114 23 23 ASP H H 9.185 0.005 1 115 23 23 ASP HA H 4.236 0.005 1 116 23 23 ASP HB2 H 2.376 0.005 1 117 23 23 ASP HB3 H 2.837 0.005 1 118 24 24 TYR H H 8.669 0.005 1 119 24 24 TYR HA H 4.424 0.005 1 120 24 24 TYR HB2 H 2.256 0.005 1 121 24 24 TYR HB3 H 2.956 0.005 1 122 24 24 TYR HD1 H 7.113 0.005 3 123 24 24 TYR HE1 H 6.747 0.005 3 124 25 25 CYS H H 9.155 0.005 1 125 25 25 CYS HA H 4.810 0.005 1 126 25 25 CYS HB2 H 3.651 0.005 1 127 25 25 CYS HB3 H 3.169 0.005 1 128 26 26 THR H H 7.986 0.005 1 129 26 26 THR HA H 4.044 0.005 1 130 26 26 THR HB H 3.878 0.005 1 131 26 26 THR HG2 H 0.220 0.005 1 132 27 27 ASN H H 8.005 0.005 1 133 27 27 ASN HA H 4.552 0.005 1 134 27 27 ASN HB2 H 3.561 0.005 1 135 27 27 ASN HB3 H 2.004 0.005 1 136 27 27 ASN HD21 H 6.607 0.005 1 137 27 27 ASN HD22 H 7.016 0.005 1 138 28 28 TYR H H 7.830 0.005 1 139 28 28 TYR HA H 3.954 0.005 1 140 28 28 TYR HB2 H 2.843 0.005 1 141 28 28 TYR HB3 H 3.102 0.005 1 142 28 28 TYR HD1 H 6.952 0.005 3 143 28 28 TYR HE1 H 6.811 0.005 3 144 29 29 ILE H H 6.950 0.005 1 145 29 29 ILE HA H 3.697 0.005 1 146 29 29 ILE HB H 0.661 0.005 1 147 29 29 ILE HG12 H 0.491 0.005 1 148 29 29 ILE HG13 H 0.755 0.005 1 149 29 29 ILE HG2 H 0.565 0.005 1 150 29 29 ILE HD1 H 1.109 0.005 1 151 30 30 VAL H H 8.023 0.005 1 152 30 30 VAL HA H 3.657 0.005 1 153 30 30 VAL HB H 1.818 0.005 1 154 30 30 VAL HG1 H 0.971 0.005 1 155 31 31 ASN H H 9.183 0.005 1 156 31 31 ASN HA H 5.079 0.005 1 157 31 31 ASN HB2 H 2.881 0.005 1 158 31 31 ASN HB3 H 3.014 0.005 1 159 31 31 ASN HD21 H 8.496 0.005 1 160 31 31 ASN HD22 H 8.224 0.005 1 161 32 32 SER H H 8.225 0.005 1 162 32 32 SER HA H 2.882 0.005 1 163 32 32 SER HB2 H 3.017 0.005 2 164 33 33 SER H H 8.185 0.005 1 165 33 33 SER HA H 4.909 0.005 1 166 33 33 SER HB2 H 4.047 0.005 1 167 33 33 SER HB3 H 4.309 0.005 1 168 34 34 CYS H H 6.861 0.005 1 169 34 34 CYS HA H 4.719 0.005 1 170 34 34 CYS HB2 H 3.173 0.005 1 171 34 34 CYS HB3 H 3.598 0.005 1 172 35 35 GLY H H 9.891 0.005 1 173 35 35 GLY HA2 H 3.195 0.005 1 174 35 35 GLY HA3 H 4.804 0.005 1 175 36 36 GLU H H 8.294 0.005 1 176 36 36 GLU HA H 3.315 0.005 1 177 36 36 GLU HB2 H 1.872 0.005 1 178 36 36 GLU HB3 H 2.166 0.005 1 179 36 36 GLU HG2 H 1.966 0.005 2 180 37 37 ILE H H 8.075 0.005 1 181 37 37 ILE HA H 3.692 0.005 1 182 37 37 ILE HB H 1.909 0.005 1 183 37 37 ILE HG12 H 1.577 0.005 1 184 37 37 ILE HG13 H 1.238 0.005 1 185 37 37 ILE HG2 H 0.974 0.005 1 186 37 37 ILE HD1 H 0.854 0.005 1 187 38 38 CYS H H 7.801 0.005 1 188 38 38 CYS HA H 4.438 0.005 1 189 38 38 CYS HB2 H 3.347 0.005 1 190 38 38 CYS HB3 H 3.625 0.005 1 191 39 39 CYS H H 9.403 0.005 1 192 39 39 CYS HA H 4.569 0.005 1 193 39 39 CYS HB2 H 2.996 0.005 1 194 39 39 CYS HB3 H 3.241 0.005 1 195 40 40 ASN H H 8.564 0.005 1 196 40 40 ASN HA H 4.783 0.005 1 197 40 40 ASN HB2 H 2.870 0.005 1 198 40 40 ASN HB3 H 3.044 0.005 1 199 40 40 ASN HD21 H 7.694 0.005 1 200 40 40 ASN HD22 H 7.207 0.005 1 201 41 41 ASP H H 8.835 0.005 1 202 41 41 ASP HA H 4.788 0.005 1 203 41 41 ASP HB2 H 2.619 0.005 1 204 41 41 ASP HB3 H 2.884 0.005 1 205 42 42 CYS H H 8.380 0.005 1 206 42 42 CYS HA H 4.553 0.005 1 207 42 42 CYS HB2 H 2.767 0.005 1 208 42 42 CYS HB3 H 3.073 0.005 1 209 43 43 PHE H H 8.061 0.005 1 210 43 43 PHE HA H 5.267 0.005 1 211 43 43 PHE HB2 H 3.125 0.005 1 212 43 43 PHE HB3 H 3.325 0.005 1 213 43 43 PHE HD1 H 7.686 0.005 3 214 43 43 PHE HE1 H 7.442 0.005 3 215 43 43 PHE HZ H 7.544 0.005 1 216 44 44 ASP H H 8.687 0.005 1 217 44 44 ASP HA H 5.010 0.005 1 218 44 44 ASP HB2 H 2.972 0.005 1 219 44 44 ASP HB3 H 3.556 0.005 1 220 45 45 GLU H H 8.809 0.005 1 221 45 45 GLU HA H 4.136 0.005 1 222 45 45 GLU HB2 H 2.238 0.005 1 223 45 45 GLU HB3 H 2.165 0.005 1 224 45 45 GLU HG2 H 2.386 0.005 2 225 46 46 THR H H 8.243 0.005 1 226 46 46 THR HA H 4.073 0.005 1 227 46 46 THR HB H 3.775 0.005 1 228 46 46 THR HG2 H 1.006 0.005 1 229 47 47 GLY H H 9.293 0.005 1 230 47 47 GLY HA2 H 3.484 0.005 1 231 47 47 GLY HA3 H 3.733 0.005 1 232 48 48 THR H H 9.173 0.005 1 233 48 48 THR HA H 3.783 0.005 1 234 48 48 THR HB H 4.342 0.005 1 235 48 48 THR HG2 H 1.277 0.005 1 236 49 49 GLY H H 7.826 0.005 1 237 49 49 GLY HA2 H 3.864 0.005 1 238 49 49 GLY HA3 H 4.082 0.005 1 239 50 50 ALA H H 7.388 0.005 1 240 50 50 ALA HA H 4.349 0.005 1 241 50 50 ALA HB H 1.616 0.005 1 242 51 51 CYS H H 8.393 0.005 1 243 51 51 CYS HA H 3.464 0.005 1 244 51 51 CYS HB2 H 2.403 0.005 2 245 52 52 ARG H H 8.865 0.005 1 246 52 52 ARG HA H 4.079 0.005 1 247 52 52 ARG HB2 H 1.960 0.005 1 248 52 52 ARG HB3 H 2.356 0.005 1 249 52 52 ARG HG2 H 1.516 0.005 1 250 52 52 ARG HG3 H 2.516 0.005 1 251 52 52 ARG HD2 H 3.161 0.005 2 252 52 52 ARG HE H 10.586 0.005 1 253 52 52 ARG HH21 H 6.454 0.005 2 254 53 53 ALA H H 7.853 0.005 1 255 53 53 ALA HA H 4.180 0.005 1 256 53 53 ALA HB H 1.532 0.005 1 257 54 54 GLN H H 8.044 0.005 1 258 54 54 GLN HA H 4.179 0.005 1 259 54 54 GLN HB2 H 1.830 0.005 1 260 54 54 GLN HB3 H 2.132 0.005 1 261 54 54 GLN HG2 H 2.404 0.005 2 262 54 54 GLN HE21 H 7.059 0.005 1 263 54 54 GLN HE22 H 7.583 0.005 1 264 55 55 ALA H H 8.677 0.005 1 265 55 55 ALA HA H 4.523 0.005 1 266 55 55 ALA HB H 1.697 0.005 1 267 56 56 PHE H H 8.607 0.005 1 268 56 56 PHE HA H 3.849 0.005 1 269 56 56 PHE HB2 H 2.845 0.005 1 270 56 56 PHE HB3 H 2.295 0.005 1 271 56 56 PHE HD1 H 6.169 0.005 3 272 56 56 PHE HE1 H 7.110 0.005 3 273 57 57 GLY H H 7.919 0.005 1 274 57 57 GLY HA2 H 3.920 0.005 1 275 57 57 GLY HA3 H 3.639 0.005 1 276 58 58 ASN H H 7.734 0.005 1 277 58 58 ASN HA H 5.036 0.005 1 278 58 58 ASN HB2 H 3.241 0.005 1 279 58 58 ASN HB3 H 3.333 0.005 1 280 58 58 ASN HD21 H 6.739 0.005 1 281 58 58 ASN HD22 H 6.972 0.005 1 282 59 59 SER H H 7.640 0.005 1 283 59 59 SER HA H 4.000 0.005 1 284 59 59 SER HB2 H 4.086 0.005 1 285 59 59 SER HB3 H 4.046 0.005 1 286 60 60 CYS H H 8.296 0.005 1 287 60 60 CYS HA H 4.496 0.005 1 288 60 60 CYS HB2 H 2.630 0.005 1 289 60 60 CYS HB3 H 2.852 0.005 1 290 61 61 LEU H H 9.180 0.005 1 291 61 61 LEU HA H 4.335 0.005 1 292 61 61 LEU HB2 H 1.739 0.005 2 293 61 61 LEU HG H 1.729 0.005 1 294 61 61 LEU HD1 H 0.987 0.005 1 295 61 61 LEU HD2 H 1.037 0.005 1 296 62 62 ASN H H 7.742 0.005 1 297 62 62 ASN HA H 5.098 0.005 1 298 62 62 ASN HB2 H 2.802 0.005 1 299 62 62 ASN HB3 H 3.026 0.005 1 300 62 62 ASN HD21 H 6.881 0.005 1 301 62 62 ASN HD22 H 6.253 0.005 1 302 63 63 TRP H H 6.789 0.005 1 303 63 63 TRP HA H 3.881 0.005 1 304 63 63 TRP HB2 H 2.926 0.005 2 305 63 63 TRP HD1 H 7.711 0.005 1 306 63 63 TRP HE1 H 10.297 0.005 1 307 63 63 TRP HE3 H 7.675 0.005 1 308 63 63 TRP HZ2 H 7.304 0.005 1 309 63 63 TRP HZ3 H 6.873 0.005 1 310 63 63 TRP HH2 H 6.995 0.005 1 stop_ save_