data_7304 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; beta-microseminoprotein ; _BMRB_accession_number 7304 _BMRB_flat_file_name bmr7304.str _Entry_type original _Submission_date 2006-07-25 _Accession_date 2006-09-27 _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 Ghasriani Houman . . 2 Teilum Kaare . . 3 Johnsson Ylva . . 4 Fernlund Per . . 5 Drakenberg Torbjorn . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 469 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-12-19 update author 'update the entry citation' 2006-10-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of human and porcine beta-microseminoprotein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16930619 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ghasriani Houman . . 2 Teilum Kaare . . 3 Johnsson Ylva . . 4 Fernlund Per . . 5 Drakenberg Torbjorn . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 362 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 502 _Page_last 515 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pMSP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pMSP $pMSP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pMSP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta-microseminoprotein _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; QCYFIPNQSLKPNECQDLKG VSHPLNSVWKTKDCEECTCG QDAISCCNTAAIPTGYDTNK CQKILNKKTCTYTVVEKKDP GKTCDVTGWVL ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 CYS 3 TYR 4 PHE 5 ILE 6 PRO 7 ASN 8 GLN 9 SER 10 LEU 11 LYS 12 PRO 13 ASN 14 GLU 15 CYS 16 GLN 17 ASP 18 LEU 19 LYS 20 GLY 21 VAL 22 SER 23 HIS 24 PRO 25 LEU 26 ASN 27 SER 28 VAL 29 TRP 30 LYS 31 THR 32 LYS 33 ASP 34 CYS 35 GLU 36 GLU 37 CYS 38 THR 39 CYS 40 GLY 41 GLN 42 ASP 43 ALA 44 ILE 45 SER 46 CYS 47 CYS 48 ASN 49 THR 50 ALA 51 ALA 52 ILE 53 PRO 54 THR 55 GLY 56 TYR 57 ASP 58 THR 59 ASN 60 LYS 61 CYS 62 GLN 63 LYS 64 ILE 65 LEU 66 ASN 67 LYS 68 LYS 69 THR 70 CYS 71 THR 72 TYR 73 THR 74 VAL 75 VAL 76 GLU 77 LYS 78 LYS 79 ASP 80 PRO 81 GLY 82 LYS 83 THR 84 CYS 85 ASP 86 VAL 87 THR 88 GLY 89 TRP 90 VAL 91 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 BMRB 5565 MSP 100.00 91 100.00 100.00 3.03e-58 BMRB 7243 pMSP 100.00 94 100.00 100.00 3.31e-58 PDB 1XHH "Solution Structure Of Porcine Beta-Microseminoprotein" 100.00 91 100.00 100.00 3.03e-58 PDB 2IZ4 "Solution Structure Of Human And Porcine Beta- Microseminoprotein" 100.00 94 100.00 100.00 3.31e-58 GB AAB50711 "PSP94-like protein [Sus scrofa]" 100.00 111 98.90 100.00 3.43e-58 REF NP_999017 "beta-microseminoprotein precursor [Sus scrofa]" 100.00 111 98.90 100.00 3.43e-58 SP O02826 "RecName: Full=Beta-microseminoprotein; AltName: Full=Prostate secreted seminal plasma protein; AltName: Full=Prostate secretory" 100.00 111 98.90 100.00 3.43e-58 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 $pMSP Porcine 9823 Eukaryota Metazoa sus scorfa 'seminal plasma' 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 $pMSP 'purified from the natural source' . . . . . 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 $pMSP 4.0 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $pMSP . mM 3.4 4.2 . D2O 100 % . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_CbCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CbCACONH _Sample_label $sample_1 save_ save_2D-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 1H15N_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name pMSP _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 GLN HA H 4.552 0.02 1 2 1 1 GLN HB2 H 2.191 0.02 2 3 1 1 GLN HB3 H 2.455 0.02 2 4 1 1 GLN HG2 H 2.712 0.02 2 5 2 2 CYS H H 8.428 0.02 1 6 2 2 CYS HA H 5.800 0.02 1 7 2 2 CYS HB2 H 2.598 0.02 2 8 2 2 CYS HB3 H 2.911 0.02 2 9 3 3 TYR H H 8.835 0.02 1 10 3 3 TYR HA H 4.768 0.02 1 11 3 3 TYR HB2 H 2.940 0.02 2 12 3 3 TYR HB3 H 3.049 0.02 2 13 3 3 TYR HD1 H 6.801 0.02 3 14 3 3 TYR HE1 H 6.727 0.02 3 15 4 4 PHE H H 8.510 0.02 1 16 4 4 PHE HA H 5.663 0.02 1 17 4 4 PHE HB2 H 2.856 0.02 2 18 4 4 PHE HB3 H 2.885 0.02 2 19 4 4 PHE HD1 H 7.165 0.02 3 20 4 4 PHE HE1 H 7.309 0.02 3 21 4 4 PHE HZ H 7.251 0.02 1 22 5 5 ILE H H 9.288 0.02 1 23 5 5 ILE HA H 4.801 0.02 1 24 5 5 ILE HB H 1.946 0.02 1 25 5 5 ILE HG12 H 1.259 0.02 2 26 5 5 ILE HG13 H 1.625 0.02 2 27 5 5 ILE HG2 H 1.142 0.02 1 28 5 5 ILE HD1 H 1.070 0.02 1 29 6 6 PRO HA H 4.495 0.02 1 30 6 6 PRO HB2 H 1.880 0.02 2 31 6 6 PRO HB3 H 2.432 0.02 2 32 6 6 PRO HG2 H 2.074 0.02 2 33 6 6 PRO HG3 H 2.167 0.02 2 34 6 6 PRO HD2 H 3.826 0.02 2 35 6 6 PRO HD3 H 3.931 0.02 2 36 7 7 ASN H H 8.238 0.02 1 37 7 7 ASN HA H 4.769 0.02 1 38 7 7 ASN HB2 H 2.489 0.02 2 39 7 7 ASN HB3 H 3.094 0.02 2 40 7 7 ASN HD21 H 7.562 0.02 2 41 7 7 ASN HD22 H 7.234 0.02 2 42 8 8 GLN H H 8.619 0.02 1 43 8 8 GLN HA H 4.425 0.02 1 44 8 8 GLN HB2 H 2.304 0.02 2 45 8 8 GLN HB3 H 1.809 0.02 2 46 8 8 GLN HG2 H 2.289 0.02 2 47 8 8 GLN HG3 H 2.388 0.02 2 48 8 8 GLN HE21 H 7.460 0.02 2 49 8 8 GLN HE22 H 6.957 0.02 2 50 9 9 SER H H 7.840 0.02 1 51 9 9 SER HA H 4.282 0.02 1 52 9 9 SER HB2 H 3.908 0.02 2 53 9 9 SER HB3 H 3.908 0.02 2 54 10 10 LEU H H 8.634 0.02 1 55 10 10 LEU HA H 4.384 0.02 1 56 10 10 LEU HB2 H 1.625 0.02 2 57 10 10 LEU HG H 1.686 0.02 1 58 10 10 LEU HD1 H 0.931 0.02 1 59 10 10 LEU HD2 H 0.875 0.02 1 60 11 11 LYS H H 8.170 0.02 1 61 11 11 LYS HA H 4.650 0.05 1 62 11 11 LYS HB2 H 1.765 0.02 2 63 11 11 LYS HB3 H 1.529 0.02 2 64 11 11 LYS HG2 H 1.389 0.02 2 65 11 11 LYS HG3 H 1.333 0.02 2 66 11 11 LYS HD2 H 1.606 0.02 2 67 11 11 LYS HD3 H 1.606 0.02 2 68 11 11 LYS HE2 H 2.928 0.02 2 69 12 12 PRO HA H 4.454 0.02 1 70 12 12 PRO HB2 H 1.905 0.02 2 71 12 12 PRO HB3 H 2.266 0.02 2 72 12 12 PRO HG2 H 2.285 0.02 2 73 12 12 PRO HG3 H 2.013 0.02 2 74 12 12 PRO HD2 H 3.841 0.02 2 75 12 12 PRO HD3 H 3.675 0.02 2 76 13 13 ASN H H 8.667 0.02 1 77 13 13 ASN HA H 4.452 0.02 1 78 13 13 ASN HB2 H 2.958 0.02 2 79 13 13 ASN HB3 H 3.028 0.02 2 80 13 13 ASN HD21 H 7.513 0.02 2 81 13 13 ASN HD22 H 6.843 0.02 2 82 14 14 GLU H H 7.608 0.02 1 83 14 14 GLU HA H 4.891 0.02 1 84 14 14 GLU HB2 H 1.974 0.02 2 85 14 14 GLU HB3 H 1.974 0.02 2 86 14 14 GLU HG2 H 2.025 0.02 2 87 14 14 GLU HG3 H 2.025 0.02 2 88 15 15 CYS H H 9.238 0.02 1 89 15 15 CYS HA H 5.246 0.02 1 90 15 15 CYS HB2 H 2.785 0.02 2 91 15 15 CYS HB3 H 3.009 0.02 2 92 16 16 GLN H H 8.374 0.02 1 93 16 16 GLN HA H 5.046 0.02 1 94 16 16 GLN HB2 H 1.931 0.02 2 95 16 16 GLN HB3 H 1.823 0.02 2 96 16 16 GLN HG2 H 2.311 0.02 2 97 16 16 GLN HG3 H 2.311 0.02 2 98 16 16 GLN HE21 H 7.511 0.02 2 99 16 16 GLN HE22 H 6.730 0.02 2 100 17 17 ASP H H 8.351 0.02 1 101 17 17 ASP HA H 4.681 0.02 1 102 17 17 ASP HB2 H 2.458 0.02 2 103 17 17 ASP HB3 H 3.753 0.02 2 104 18 18 LEU H H 8.310 0.02 1 105 18 18 LEU HA H 4.211 0.02 1 106 18 18 LEU HB2 H 1.732 0.02 2 107 18 18 LEU HB3 H 1.879 0.02 2 108 18 18 LEU HG H 1.834 0.02 1 109 18 18 LEU HD1 H 1.045 0.02 1 110 18 18 LEU HD2 H 0.963 0.02 1 111 19 19 LYS H H 8.260 0.02 1 112 19 19 LYS HA H 4.459 0.02 1 113 19 19 LYS HB2 H 2.052 0.02 2 114 19 19 LYS HB3 H 1.919 0.02 2 115 19 19 LYS HG2 H 1.422 0.02 2 116 19 19 LYS HG3 H 1.518 0.02 2 117 19 19 LYS HD2 H 1.701 0.02 2 118 19 19 LYS HE2 H 3.026 0.02 2 119 20 20 GLY H H 7.951 0.02 1 120 20 20 GLY HA2 H 3.551 0.02 2 121 20 20 GLY HA3 H 4.167 0.02 2 122 21 21 VAL H H 8.094 0.02 1 123 21 21 VAL HA H 3.758 0.02 1 124 21 21 VAL HB H 2.268 0.02 1 125 21 21 VAL HG1 H 0.785 0.02 1 126 21 21 VAL HG2 H 0.393 0.02 1 127 22 22 SER H H 8.231 0.02 1 128 22 22 SER HA H 4.984 0.02 1 129 22 22 SER HB2 H 3.574 0.02 2 130 23 23 HIS H H 8.627 0.02 1 131 23 23 HIS HA H 4.729 0.02 1 132 23 23 HIS HB2 H 2.233 0.02 2 133 23 23 HIS HB3 H 2.787 0.02 2 134 23 23 HIS HD2 H 6.286 0.02 1 135 23 23 HIS HE1 H 7.389 0.02 1 136 24 24 PRO HA H 4.565 0.02 1 137 24 24 PRO HB2 H 1.903 0.02 2 138 24 24 PRO HG2 H 2.095 0.02 2 139 24 24 PRO HD2 H 3.830 0.02 2 140 24 24 PRO HD3 H 3.719 0.02 2 141 25 25 LEU H H 7.901 0.02 1 142 25 25 LEU HA H 3.941 0.02 1 143 25 25 LEU HB2 H 1.315 0.02 2 144 25 25 LEU HB3 H 1.593 0.02 2 145 25 25 LEU HG H 1.534 0.02 1 146 25 25 LEU HD1 H 0.884 0.02 1 147 25 25 LEU HD2 H 0.820 0.02 1 148 26 26 ASN H H 8.798 0.02 1 149 26 26 ASN HA H 4.445 0.02 1 150 26 26 ASN HB2 H 3.053 0.02 2 151 26 26 ASN HB3 H 3.285 0.02 2 152 26 26 ASN HD21 H 7.588 0.02 2 153 26 26 ASN HD22 H 6.915 0.02 2 154 27 27 SER H H 8.087 0.02 1 155 27 27 SER HA H 4.609 0.02 1 156 27 27 SER HB2 H 4.044 0.02 2 157 27 27 SER HB3 H 4.256 0.02 2 158 28 28 VAL H H 8.216 0.02 1 159 28 28 VAL HA H 5.379 0.02 1 160 28 28 VAL HB H 1.845 0.02 1 161 28 28 VAL HG1 H 0.911 0.02 1 162 28 28 VAL HG2 H 0.778 0.02 1 163 29 29 TRP H H 8.973 0.02 1 164 29 29 TRP HA H 5.130 0.02 1 165 29 29 TRP HB2 H 3.253 0.02 2 166 29 29 TRP HB3 H 3.369 0.02 2 167 29 29 TRP HD1 H 6.825 0.02 1 168 29 29 TRP HE1 H 10.091 0.02 1 169 29 29 TRP HE3 H 7.017 0.02 1 170 29 29 TRP HZ2 H 6.797 0.02 1 171 29 29 TRP HZ3 H 6.678 0.02 1 172 29 29 TRP HH2 H 6.299 0.02 1 173 30 30 LYS H H 8.536 0.02 1 174 30 30 LYS HA H 5.244 0.02 1 175 30 30 LYS HB2 H 1.790 0.02 2 176 30 30 LYS HB3 H 1.974 0.02 2 177 30 30 LYS HG2 H 1.452 0.02 2 178 30 30 LYS HG3 H 1.542 0.02 2 179 30 30 LYS HD2 H 1.693 0.02 2 180 30 30 LYS HE2 H 2.965 0.02 2 181 31 31 THR H H 8.519 0.02 1 182 31 31 THR HA H 4.909 0.02 1 183 31 31 THR HB H 4.710 0.02 1 184 31 31 THR HG2 H 1.314 0.02 1 185 32 32 LYS H H 8.692 0.02 1 186 32 32 LYS HA H 4.389 0.02 1 187 32 32 LYS HB2 H 1.855 0.02 2 188 32 32 LYS HB3 H 2.005 0.02 2 189 32 32 LYS HG2 H 1.508 0.02 2 190 33 33 ASP H H 7.904 0.02 1 191 33 33 ASP HA H 4.749 0.02 1 192 33 33 ASP HB2 H 2.386 0.02 2 193 33 33 ASP HB3 H 2.835 0.02 2 194 34 34 CYS H H 8.205 0.02 1 195 34 34 CYS HA H 4.361 0.02 1 196 34 34 CYS HB2 H 3.163 0.02 2 197 34 34 CYS HB3 H 3.241 0.02 2 198 35 35 GLU H H 7.238 0.02 1 199 35 35 GLU HA H 5.144 0.02 1 200 35 35 GLU HB2 H 1.997 0.02 2 201 35 35 GLU HG2 H 1.660 0.02 2 202 36 36 GLU H H 8.637 0.02 1 203 36 36 GLU HA H 4.869 0.02 1 204 37 37 CYS H H 8.989 0.02 1 205 37 37 CYS HA H 5.492 0.02 1 206 37 37 CYS HB2 H 1.612 0.02 2 207 37 37 CYS HB3 H 0.566 0.02 2 208 38 38 THR H H 8.562 0.02 1 209 38 38 THR HA H 5.067 0.02 1 210 38 38 THR HB H 3.814 0.02 1 211 38 38 THR HG2 H 1.020 0.02 1 212 39 39 CYS H H 8.308 0.02 1 213 39 39 CYS HA H 5.121 0.02 1 214 39 39 CYS HB2 H 3.191 0.02 2 215 40 40 GLY H H 8.053 0.02 1 216 40 40 GLY HA2 H 3.921 0.02 2 217 40 40 GLY HA3 H 4.757 0.02 2 218 41 41 GLN H H 8.503 0.02 1 219 41 41 GLN HA H 3.906 0.02 1 220 41 41 GLN HB2 H 2.046 0.02 2 221 41 41 GLN HG2 H 2.424 0.02 2 222 41 41 GLN HE21 H 7.569 0.02 2 223 41 41 GLN HE22 H 6.881 0.02 2 224 42 42 ASP H H 8.655 0.02 1 225 42 42 ASP HA H 4.831 0.02 1 226 42 42 ASP HB2 H 2.735 0.02 2 227 42 42 ASP HB3 H 2.613 0.02 2 228 43 43 ALA H H 7.521 0.02 1 229 43 43 ALA HA H 4.784 0.02 1 230 43 43 ALA HB H 1.312 0.02 1 231 44 44 ILE H H 8.896 0.02 1 232 44 44 ILE HA H 4.817 0.02 1 233 44 44 ILE HB H 1.967 0.02 1 234 44 44 ILE HG12 H 1.947 0.02 2 235 44 44 ILE HG13 H 1.147 0.02 2 236 44 44 ILE HG2 H 0.956 0.02 1 237 44 44 ILE HD1 H 1.026 0.02 1 238 45 45 SER H H 8.412 0.02 1 239 45 45 SER HA H 5.054 0.02 1 240 45 45 SER HB2 H 3.553 0.02 2 241 46 46 CYS H H 8.499 0.02 1 242 46 46 CYS HA H 5.211 0.02 1 243 46 46 CYS HB2 H 2.253 0.02 2 244 46 46 CYS HB3 H 1.768 0.02 2 245 47 47 CYS H H 8.653 0.02 1 246 47 47 CYS HA H 5.317 0.02 1 247 47 47 CYS HB2 H 2.786 0.02 2 248 47 47 CYS HB3 H 2.919 0.02 2 249 48 48 ASN H H 8.395 0.02 1 250 48 48 ASN HA H 4.868 0.02 1 251 48 48 ASN HB2 H 2.908 0.02 2 252 48 48 ASN HB3 H 3.071 0.02 2 253 48 48 ASN HD21 H 8.131 0.02 2 254 48 48 ASN HD22 H 7.325 0.02 2 255 49 49 THR H H 8.384 0.02 1 256 49 49 THR HA H 4.423 0.02 1 257 49 49 THR HB H 4.359 0.02 1 258 49 49 THR HG2 H 1.046 0.02 1 259 50 50 ALA H H 7.951 0.02 1 260 50 50 ALA HA H 4.670 0.05 1 261 50 50 ALA HB H 1.169 0.02 1 262 51 51 ALA H H 8.386 0.02 1 263 51 51 ALA HA H 4.377 0.02 1 264 51 51 ALA HB H 1.397 0.02 1 265 52 52 ILE H H 8.992 0.02 1 266 52 52 ILE HA H 4.246 0.02 1 267 52 52 ILE HB H 1.886 0.02 1 268 52 52 ILE HG12 H 1.881 0.02 2 269 52 52 ILE HG13 H 1.163 0.02 2 270 52 52 ILE HG2 H 0.726 0.02 1 271 52 52 ILE HD1 H 0.871 0.02 1 272 53 53 PRO HA H 4.149 0.02 1 273 53 53 PRO HB2 H 1.170 0.02 2 274 53 53 PRO HG2 H 1.403 0.02 2 275 53 53 PRO HG3 H 1.681 0.02 2 276 53 53 PRO HD2 H 3.768 0.02 2 277 53 53 PRO HD3 H 3.098 0.02 2 278 54 54 THR H H 8.274 0.02 1 279 54 54 THR HA H 4.508 0.02 1 280 54 54 THR HB H 3.956 0.02 1 281 54 54 THR HG2 H 0.907 0.02 1 282 55 55 GLY H H 8.154 0.02 1 283 55 55 GLY HA2 H 4.205 0.02 2 284 55 55 GLY HA3 H 3.667 0.02 2 285 56 56 TYR H H 6.936 0.02 1 286 56 56 TYR HA H 4.951 0.02 1 287 56 56 TYR HB2 H 2.850 0.02 2 288 56 56 TYR HD1 H 6.411 0.02 3 289 56 56 TYR HE1 H 6.464 0.02 3 290 57 57 ASP H H 8.687 0.02 1 291 57 57 ASP HA H 4.524 0.02 1 292 57 57 ASP HB2 H 2.602 0.02 2 293 57 57 ASP HB3 H 3.069 0.02 2 294 58 58 THR H H 8.094 0.02 1 295 58 58 THR HA H 4.216 0.02 1 296 58 58 THR HB H 4.406 0.02 1 297 58 58 THR HG2 H 0.940 0.02 1 298 59 59 ASN H H 8.500 0.02 1 299 59 59 ASN HA H 4.693 0.02 1 300 59 59 ASN HB2 H 2.984 0.02 2 301 59 59 ASN HB3 H 2.859 0.02 2 302 59 59 ASN HD21 H 7.881 0.02 2 303 59 59 ASN HD22 H 6.975 0.02 2 304 60 60 LYS H H 7.613 0.02 1 305 60 60 LYS HA H 4.311 0.02 1 306 60 60 LYS HB2 H 1.798 0.02 2 307 60 60 LYS HG2 H 1.558 0.02 2 308 60 60 LYS HG3 H 1.470 0.02 2 309 60 60 LYS HD2 H 1.706 0.02 2 310 60 60 LYS HE2 H 2.987 0.02 2 311 61 61 CYS H H 8.311 0.02 1 312 61 61 CYS HA H 5.468 0.02 1 313 61 61 CYS HB2 H 2.643 0.02 2 314 61 61 CYS HB3 H 3.641 0.02 2 315 62 62 GLN H H 9.446 0.02 1 316 62 62 GLN HA H 4.863 0.02 1 317 62 62 GLN HB3 H 1.788 0.02 2 318 62 62 GLN HG3 H 2.109 0.02 2 319 62 62 GLN HE21 H 6.909 0.02 2 320 62 62 GLN HE22 H 7.006 0.02 2 321 63 63 LYS H H 8.398 0.02 1 322 63 63 LYS HA H 5.310 0.02 1 323 63 63 LYS HB2 H 1.671 0.02 2 324 63 63 LYS HD3 H 0.696 0.02 2 325 64 64 ILE H H 9.143 0.02 1 326 64 64 ILE HA H 4.454 0.02 1 327 64 64 ILE HB H 1.816 0.02 1 328 64 64 ILE HG12 H 1.396 0.02 2 329 64 64 ILE HG13 H 1.069 0.02 2 330 64 64 ILE HG2 H 0.803 0.02 1 331 64 64 ILE HD1 H 0.753 0.02 1 332 65 65 LEU H H 8.884 0.02 1 333 65 65 LEU HA H 3.829 0.02 1 334 65 65 LEU HB2 H 0.998 0.02 2 335 65 65 LEU HB3 H 1.659 0.02 2 336 65 65 LEU HG H 0.843 0.02 1 337 65 65 LEU HD1 H 0.643 0.02 1 338 65 65 LEU HD2 H -0.068 0.02 1 339 66 66 ASN H H 8.727 0.02 1 340 66 66 ASN HA H 4.776 0.02 1 341 66 66 ASN HB2 H 2.703 0.02 2 342 66 66 ASN HB3 H 3.243 0.02 2 343 66 66 ASN HD21 H 7.432 0.02 2 344 66 66 ASN HD22 H 6.971 0.02 2 345 67 67 LYS H H 8.858 0.02 1 346 67 67 LYS HA H 3.905 0.02 1 347 67 67 LYS HB2 H 2.021 0.02 2 348 67 67 LYS HB3 H 1.730 0.02 2 349 67 67 LYS HG2 H 1.285 0.02 2 350 67 67 LYS HD2 H 1.483 0.02 2 351 68 68 LYS H H 8.364 0.02 1 352 68 68 LYS HA H 4.231 0.02 1 353 68 68 LYS HB2 H 1.999 0.02 2 354 68 68 LYS HB3 H 1.926 0.02 2 355 68 68 LYS HG2 H 1.399 0.02 2 356 68 68 LYS HG3 H 1.518 0.02 2 357 68 68 LYS HD2 H 1.710 0.02 2 358 68 68 LYS HE2 H 3.006 0.02 2 359 69 69 THR H H 7.131 0.02 1 360 69 69 THR HA H 4.296 0.02 1 361 69 69 THR HB H 4.376 0.02 1 362 69 69 THR HG2 H 1.050 0.02 1 363 70 70 CYS H H 8.249 0.02 1 364 70 70 CYS HA H 4.239 0.02 1 365 70 70 CYS HB2 H 2.918 0.02 2 366 70 70 CYS HB3 H 3.011 0.02 2 367 71 71 THR H H 7.360 0.02 1 368 71 71 THR HA H 4.618 0.02 1 369 71 71 THR HB H 4.032 0.02 1 370 71 71 THR HG2 H 1.138 0.02 1 371 72 72 TYR H H 9.516 0.02 1 372 72 72 TYR HA H 5.425 0.02 1 373 72 72 TYR HB2 H 2.774 0.02 2 374 72 72 TYR HB3 H 3.125 0.02 2 375 72 72 TYR HD1 H 7.140 0.02 3 376 72 72 TYR HE1 H 6.756 0.02 3 377 73 73 THR H H 8.736 0.02 1 378 73 73 THR HA H 4.703 0.02 1 379 73 73 THR HB H 4.071 0.02 1 380 73 73 THR HG2 H 1.241 0.02 1 381 74 74 VAL H H 8.448 0.02 1 382 74 74 VAL HA H 4.746 0.02 1 383 74 74 VAL HB H 1.632 0.02 1 384 74 74 VAL HG1 H 0.235 0.02 1 385 74 74 VAL HG2 H 0.030 0.02 1 386 75 75 VAL H H 8.442 0.02 1 387 75 75 VAL HA H 5.279 0.02 1 388 75 75 VAL HB H 2.303 0.02 1 389 75 75 VAL HG1 H 0.796 0.02 1 390 75 75 VAL HG2 H 0.758 0.02 1 391 76 76 GLU H H 8.358 0.02 1 392 76 76 GLU HA H 4.356 0.02 1 393 76 76 GLU HB2 H 2.421 0.02 2 394 77 77 LYS H H 8.674 0.02 1 395 77 77 LYS HA H 3.882 0.02 1 396 77 77 LYS HB2 H 1.828 0.02 2 397 77 77 LYS HB3 H 1.571 0.02 2 398 77 77 LYS HG3 H 1.214 0.02 2 399 78 78 LYS H H 8.200 0.02 1 400 78 78 LYS HA H 4.259 0.02 1 401 78 78 LYS HB2 H 1.931 0.02 2 402 78 78 LYS HB3 H 1.813 0.02 2 403 78 78 LYS HG2 H 1.456 0.02 2 404 79 79 ASP H H 6.707 0.02 1 405 79 79 ASP HA H 4.879 0.02 1 406 79 79 ASP HB2 H 2.487 0.02 2 407 79 79 ASP HB3 H 2.929 0.02 2 408 80 80 PRO HA H 4.573 0.02 1 409 80 80 PRO HB2 H 2.279 0.02 2 410 80 80 PRO HG2 H 1.963 0.02 2 411 80 80 PRO HG3 H 1.956 0.02 2 412 80 80 PRO HD2 H 3.479 0.02 2 413 80 80 PRO HD3 H 3.808 0.02 2 414 81 81 GLY H H 8.120 0.02 1 415 81 81 GLY HA2 H 3.666 0.02 2 416 81 81 GLY HA3 H 4.160 0.02 2 417 82 82 LYS H H 8.215 0.02 1 418 82 82 LYS HA H 4.64 0.05 1 419 82 82 LYS HB2 H 1.718 0.02 2 420 82 82 LYS HB3 H 1.86 0.05 2 421 82 82 LYS HG2 H 1.373 0.02 2 422 82 82 LYS HG3 H 1.325 0.02 2 423 82 82 LYS HE2 H 3.03 0.05 2 424 83 83 THR H H 8.126 0.02 1 425 83 83 THR HA H 4.768 0.02 1 426 83 83 THR HB H 4.330 0.02 1 427 83 83 THR HG2 H 1.302 0.02 1 428 84 84 CYS H H 8.029 0.02 1 429 84 84 CYS HA H 4.908 0.02 1 430 84 84 CYS HB2 H 3.038 0.02 2 431 84 84 CYS HB3 H 3.254 0.02 2 432 85 85 ASP H H 8.379 0.02 1 433 85 85 ASP HA H 4.534 0.02 1 434 85 85 ASP HB2 H 2.631 0.02 2 435 85 85 ASP HB3 H 2.522 0.02 2 436 86 86 VAL H H 8.099 0.02 1 437 86 86 VAL HA H 4.214 0.02 1 438 86 86 VAL HB H 2.013 0.02 1 439 86 86 VAL HG1 H 0.454 0.02 1 440 86 86 VAL HG2 H 0.636 0.02 1 441 87 87 THR H H 8.182 0.02 1 442 87 87 THR HA H 4.374 0.02 1 443 87 87 THR HB H 4.343 0.02 1 444 87 87 THR HG2 H 1.174 0.02 1 445 88 88 GLY H H 7.491 0.02 1 446 88 88 GLY HA2 H 3.760 0.02 2 447 88 88 GLY HA3 H 4.178 0.02 2 448 89 89 TRP H H 8.034 0.02 1 449 89 89 TRP HA H 5.194 0.02 1 450 89 89 TRP HB2 H 2.867 0.02 2 451 89 89 TRP HB3 H 2.967 0.02 2 452 89 89 TRP HD1 H 7.095 0.02 1 453 89 89 TRP HE1 H 10.117 0.02 1 454 89 89 TRP HE3 H 7.257 0.02 1 455 89 89 TRP HZ2 H 7.499 0.02 1 456 89 89 TRP HZ3 H 7.123 0.02 1 457 89 89 TRP HH2 H 7.199 0.02 1 458 90 90 VAL H H 9.268 0.02 1 459 90 90 VAL HA H 4.405 0.02 1 460 90 90 VAL HB H 2.079 0.02 1 461 90 90 VAL HG1 H 0.922 0.02 1 462 90 90 VAL HG2 H 0.855 0.02 1 463 91 91 LEU H H 7.933 0.02 1 464 91 91 LEU HA H 4.365 0.02 1 465 91 91 LEU HB2 H 1.520 0.02 2 466 91 91 LEU HB3 H 1.623 0.02 2 467 91 91 LEU HG H 1.603 0.02 1 468 91 91 LEU HD1 H 0.825 0.02 1 469 91 91 LEU HD2 H 0.863 0.02 1 stop_ save_