data_15036 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF HUMAN BETA-MICROSEMINOPROTEIN ; _BMRB_accession_number 15036 _BMRB_flat_file_name bmr15036.str _Entry_type original _Submission_date 2006-11-17 _Accession_date 2006-11-17 _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 H. . . 2 Teilum K. . . 3 Johnsson Y. . . 4 Fernlund P. . . 5 Drakenberg T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 513 "13C chemical shifts" 354 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'update entity name' 2007-01-10 original author 'original release' stop_ _Original_release_date 2015-07-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure 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 2 _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 beta-microseminoprotein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hMSP $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hMSP _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function Unknown stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GGGSCYFIPNEGVPGDSTRK CMDLKGNKHPINSEWQTDNC ETCTCYETEISCCTLVSTPV GYDKDNCQRIFKKEDCKYIV VEKKDPKKTCSVSEWII ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLY 3 GLY 4 SER 5 CYS 6 TYR 7 PHE 8 ILE 9 PRO 10 ASN 11 GLU 12 GLY 13 VAL 14 PRO 15 GLY 16 ASP 17 SER 18 THR 19 ARG 20 LYS 21 CYS 22 MET 23 ASP 24 LEU 25 LYS 26 GLY 27 ASN 28 LYS 29 HIS 30 PRO 31 ILE 32 ASN 33 SER 34 GLU 35 TRP 36 GLN 37 THR 38 ASP 39 ASN 40 CYS 41 GLU 42 THR 43 CYS 44 THR 45 CYS 46 TYR 47 GLU 48 THR 49 GLU 50 ILE 51 SER 52 CYS 53 CYS 54 THR 55 LEU 56 VAL 57 SER 58 THR 59 PRO 60 VAL 61 GLY 62 TYR 63 ASP 64 LYS 65 ASP 66 ASN 67 CYS 68 GLN 69 ARG 70 ILE 71 PHE 72 LYS 73 LYS 74 GLU 75 ASP 76 CYS 77 LYS 78 TYR 79 ILE 80 VAL 81 VAL 82 GLU 83 LYS 84 LYS 85 ASP 86 PRO 87 LYS 88 LYS 89 THR 90 CYS 91 SER 92 VAL 93 SER 94 GLU 95 TRP 96 ILE 97 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 15037 hMSP 96.91 94 98.94 98.94 1.49e-59 PDB 2IZ3 "Solution Structure Of Human And Porcine Beta- Microseminoprotein" 100.00 97 100.00 100.00 7.22e-63 PDB 3IX0 "Crystal Structure Of Human Seminal Plasma Protein Psp94" 96.91 94 100.00 100.00 2.77e-60 EMBL CAA41002 "prostatic secretory protein (PSP-94) [Homo sapiens]" 98.97 114 97.92 97.92 2.54e-61 EMBL CAB39325 "beta-microseminoprotein [Homo sapiens]" 54.64 71 98.11 98.11 1.30e-29 EMBL CAG33296 "MSMB [Homo sapiens]" 98.97 114 97.92 97.92 2.54e-61 GB AAA36635 "seminal plasma protein precursor [Homo sapiens]" 98.97 114 97.92 97.92 2.54e-61 GB AAA59871 "beta-microseminoprotein [Homo sapiens]" 98.97 114 97.92 97.92 2.54e-61 GB AAB29732 "prostate secretory protein [Homo sapiens]" 98.97 114 97.92 97.92 2.54e-61 GB AAB37355 "prostatic secretory protein 94 [Homo sapiens]" 98.97 114 97.92 97.92 2.54e-61 GB AAH05257 "Microseminoprotein, beta- [Homo sapiens]" 98.97 114 97.92 97.92 2.54e-61 PRF 1209281A "microseminoprotein beta" 95.88 93 97.85 97.85 8.69e-58 REF NP_002434 "beta-microseminoprotein isoform a precursor [Homo sapiens]" 98.97 114 97.92 97.92 2.54e-61 SP P08118 "RecName: Full=Beta-microseminoprotein; AltName: Full=Immunoglobulin-binding factor; Short=IGBF; AltName: Full=PN44; AltName: Fu" 98.97 114 97.92 97.92 2.54e-61 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 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 'recombinant technology' . . . . 'pET30 Xa/LIC' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '90% WATER/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 3.4 4.2 '[U-95% 13C; U-95% 15N]' H20 90 % . . . D20 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 3.4 4.2 '[U-95% 13C; U-95% 15N]' D20 100 % . . . stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address CLORE . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model UNITYINOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 1 . mM pH 6.0 . pH pressure 1 . atm temperature 310.0 . 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 internal indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.00 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 $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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hMSP _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 2 GLY C C 174.337 0.10 1 2 2 2 GLY CA C 45.466 0.10 1 3 3 3 GLY H H 8.440 0.02 1 4 3 3 GLY HA2 H 4.116 0.02 2 5 3 3 GLY HA3 H 4.071 0.02 2 6 3 3 GLY C C 174.256 0.10 1 7 3 3 GLY CA C 45.465 0.10 1 8 3 3 GLY N N 109.605 0.10 1 9 4 4 SER H H 8.418 0.02 1 10 4 4 SER HA H 4.578 0.02 1 11 4 4 SER HB2 H 3.997 0.02 2 12 4 4 SER HB3 H 3.970 0.02 2 13 4 4 SER C C 174.651 0.10 1 14 4 4 SER CA C 58.699 0.20 1 15 4 4 SER CB C 63.664 0.20 1 16 4 4 SER N N 117.305 0.10 1 17 5 5 CYS H H 8.159 0.02 1 18 5 5 CYS HA H 5.624 0.02 1 19 5 5 CYS HB2 H 2.874 0.02 2 20 5 5 CYS HB3 H 2.564 0.02 2 21 5 5 CYS C C 173.310 0.10 1 22 5 5 CYS CA C 56.048 0.10 1 23 5 5 CYS CB C 48.609 0.20 1 24 5 5 CYS N N 121.457 0.10 1 25 6 6 TYR H H 8.771 0.02 1 26 6 6 TYR HA H 4.853 0.02 1 27 6 6 TYR HB2 H 3.068 0.02 2 28 6 6 TYR HB3 H 2.875 0.02 2 29 6 6 TYR HD1 H 6.874 0.02 3 30 6 6 TYR HE1 H 6.648 0.02 3 31 6 6 TYR C C 172.645 0.10 1 32 6 6 TYR CA C 56.070 0.10 1 33 6 6 TYR CB C 40.606 0.10 1 34 6 6 TYR N N 119.834 0.10 1 35 7 7 PHE H H 7.208 0.02 1 36 7 7 PHE HA H 5.764 0.02 1 37 7 7 PHE HB2 H 2.990 0.02 2 38 7 7 PHE HB3 H 2.870 0.02 2 39 7 7 PHE HD1 H 7.121 0.02 3 40 7 7 PHE HE1 H 7.237 0.02 3 41 7 7 PHE HZ H 7.208 0.02 1 42 7 7 PHE C C 176.093 0.10 1 43 7 7 PHE CA C 56.218 0.20 1 44 7 7 PHE CB C 42.566 0.20 1 45 7 7 PHE N N 118.442 0.10 1 46 8 8 ILE H H 9.217 0.02 1 47 8 8 ILE HA H 4.855 0.02 1 48 8 8 ILE HB H 2.008 0.02 1 49 8 8 ILE HG12 H 1.656 0.02 2 50 8 8 ILE HG13 H 1.275 0.02 2 51 8 8 ILE HG2 H 1.163 0.02 1 52 8 8 ILE HD1 H 1.074 0.02 1 53 8 8 ILE CA C 58.397 0.20 1 54 8 8 ILE CB C 41.733 0.20 1 55 8 8 ILE CG1 C 27.287 0.10 1 56 8 8 ILE CG2 C 17.752 0.20 1 57 8 8 ILE CD1 C 14.894 0.10 1 58 8 8 ILE N N 123.489 0.10 1 59 9 9 PRO HA H 4.630 0.02 1 60 9 9 PRO HB2 H 2.512 0.02 2 61 9 9 PRO HB3 H 1.982 0.02 2 62 9 9 PRO HG2 H 2.212 0.02 2 63 9 9 PRO HG3 H 2.122 0.02 2 64 9 9 PRO HD2 H 3.955 0.02 2 65 9 9 PRO HD3 H 3.893 0.02 2 66 9 9 PRO C C 176.562 0.10 1 67 9 9 PRO CA C 63.720 0.10 1 68 9 9 PRO CB C 32.539 0.10 1 69 9 9 PRO CG C 27.873 0.10 1 70 9 9 PRO CD C 51.378 0.10 1 71 10 10 ASN H H 8.009 0.02 1 72 10 10 ASN HA H 4.974 0.02 1 73 10 10 ASN HB2 H 2.768 0.02 2 74 10 10 ASN HB3 H 2.448 0.02 2 75 10 10 ASN HD21 H 6.908 0.02 2 76 10 10 ASN HD22 H 6.547 0.02 2 77 10 10 ASN C C 175.191 0.10 1 78 10 10 ASN CA C 52.517 0.20 1 79 10 10 ASN CB C 39.433 0.10 1 80 10 10 ASN N N 121.390 0.10 1 81 10 10 ASN ND2 N 113.269 0.10 1 82 11 11 GLU H H 8.549 0.02 1 83 11 11 GLU HA H 4.430 0.02 1 84 11 11 GLU HB2 H 2.141 0.02 2 85 11 11 GLU HB3 H 1.986 0.02 2 86 11 11 GLU HG2 H 2.303 0.02 2 87 11 11 GLU C C 176.788 0.10 1 88 11 11 GLU CA C 56.514 0.20 1 89 11 11 GLU CB C 30.885 0.20 1 90 11 11 GLU CG C 36.370 0.20 1 91 11 11 GLU N N 124.065 0.10 1 92 12 12 GLY H H 8.306 0.02 1 93 12 12 GLY HA2 H 4.057 0.02 2 94 12 12 GLY HA3 H 4.008 0.02 2 95 12 12 GLY C C 173.473 0.10 1 96 12 12 GLY CA C 45.259 0.20 1 97 12 12 GLY N N 110.245 0.10 1 98 13 13 VAL H H 8.252 0.02 1 99 13 13 VAL HA H 4.486 0.02 1 100 13 13 VAL HB H 2.119 0.02 1 101 13 13 VAL HG1 H 0.961 0.02 2 102 13 13 VAL HG2 H 0.918 0.02 2 103 13 13 VAL CA C 59.761 0.10 1 104 13 13 VAL CB C 33.202 0.10 1 105 13 13 VAL CG1 C 21.439 0.10 2 106 13 13 VAL CG2 C 21.093 0.10 2 107 13 13 VAL N N 121.470 0.10 1 108 14 14 PRO HA H 4.364 0.02 1 109 14 14 PRO HB2 H 2.296 0.02 2 110 14 14 PRO HB3 H 1.922 0.02 2 111 14 14 PRO HG2 H 2.102 0.02 2 112 14 14 PRO HG3 H 1.990 0.02 2 113 14 14 PRO HD2 H 3.925 0.02 2 114 14 14 PRO HD3 H 3.686 0.02 2 115 14 14 PRO C C 177.867 0.10 1 116 14 14 PRO CA C 64.086 0.10 1 117 14 14 PRO CB C 32.054 0.10 1 118 14 14 PRO CG C 27.770 0.10 1 119 14 14 PRO CD C 51.338 0.10 1 120 15 15 GLY H H 8.592 0.02 1 121 15 15 GLY HA2 H 4.098 0.02 2 122 15 15 GLY HA3 H 3.812 0.02 2 123 15 15 GLY C C 174.009 0.10 1 124 15 15 GLY CA C 45.761 0.10 1 125 15 15 GLY N N 111.307 0.10 1 126 16 16 ASP H H 7.870 0.02 1 127 16 16 ASP HA H 4.772 0.02 1 128 16 16 ASP HB2 H 2.829 0.02 2 129 16 16 ASP HB3 H 2.639 0.02 2 130 16 16 ASP CA C 53.739 0.10 1 131 16 16 ASP CB C 42.022 0.20 1 132 16 16 ASP N N 121.211 0.10 1 133 17 17 SER H H 8.553 0.02 1 134 17 17 SER HA H 4.403 0.02 1 135 17 17 SER HB2 H 4.005 0.02 2 136 17 17 SER HB3 H 3.932 0.02 2 137 17 17 SER C C 175.156 0.10 1 138 17 17 SER CA C 59.683 0.10 1 139 17 17 SER CB C 63.718 0.10 1 140 17 17 SER N N 119.014 0.10 1 141 18 18 THR H H 8.230 0.02 1 142 18 18 THR HA H 4.345 0.02 1 143 18 18 THR HB H 4.219 0.02 1 144 18 18 THR HG2 H 1.231 0.02 1 145 18 18 THR C C 174.485 0.10 1 146 18 18 THR CA C 62.339 0.20 1 147 18 18 THR CB C 69.966 0.10 1 148 18 18 THR CG2 C 22.225 0.30 1 149 18 18 THR N N 115.613 0.10 1 150 19 19 ARG H H 8.214 0.02 1 151 19 19 ARG HA H 4.291 0.02 1 152 19 19 ARG HB2 H 1.857 0.02 2 153 19 19 ARG HG2 H 1.663 0.02 2 154 19 19 ARG HG3 H 1.621 0.02 2 155 19 19 ARG HD2 H 3.218 0.02 2 156 19 19 ARG C C 174.958 0.10 1 157 19 19 ARG CA C 56.304 0.10 1 158 19 19 ARG CB C 30.335 0.10 1 159 19 19 ARG CG C 27.372 0.10 1 160 19 19 ARG CD C 43.600 0.10 1 161 19 19 ARG N N 123.565 0.10 1 162 20 20 LYS H H 7.834 0.02 1 163 20 20 LYS HA H 4.588 0.02 1 164 20 20 LYS HB2 H 1.714 0.02 2 165 20 20 LYS HB3 H 1.582 0.02 2 166 20 20 LYS HG2 H 1.404 0.02 2 167 20 20 LYS HD2 H 1.505 0.02 2 168 20 20 LYS HD3 H 1.286 0.02 2 169 20 20 LYS HE2 H 2.892 0.02 2 170 20 20 LYS C C 176.092 0.10 1 171 20 20 LYS CA C 55.776 0.10 1 172 20 20 LYS CB C 35.362 0.10 1 173 20 20 LYS CG C 25.328 0.10 1 174 20 20 LYS N N 120.589 0.10 1 175 21 21 CYS H H 8.831 0.02 1 176 21 21 CYS HA H 4.831 0.02 1 177 21 21 CYS HB2 H 3.213 0.02 2 178 21 21 CYS HB3 H 2.798 0.02 2 179 21 21 CYS C C 173.620 0.10 1 180 21 21 CYS CA C 56.869 0.20 1 181 21 21 CYS CB C 43.653 0.20 1 182 21 21 CYS N N 116.938 0.10 1 183 22 22 MET H H 8.818 0.02 1 184 22 22 MET HA H 5.019 0.02 1 185 22 22 MET HB2 H 2.047 0.02 2 186 22 22 MET HB3 H 1.781 0.02 2 187 22 22 MET HG2 H 2.559 0.02 2 188 22 22 MET HG3 H 2.241 0.02 2 189 22 22 MET HE H 2.012 0.02 1 190 22 22 MET C C 175.523 0.10 1 191 22 22 MET CA C 54.415 0.10 1 192 22 22 MET CB C 34.942 0.20 1 193 22 22 MET CG C 31.699 0.20 1 194 22 22 MET CE C 17.146 0.10 1 195 22 22 MET N N 124.696 0.10 1 196 23 23 ASP H H 8.332 0.02 1 197 23 23 ASP HA H 4.754 0.02 1 198 23 23 ASP HB2 H 3.702 0.02 2 199 23 23 ASP HB3 H 2.143 0.02 2 200 23 23 ASP C C 177.647 0.10 1 201 23 23 ASP CA C 52.610 0.10 1 202 23 23 ASP CB C 42.547 0.10 1 203 23 23 ASP N N 123.256 0.10 1 204 24 24 LEU H H 8.181 0.02 1 205 24 24 LEU HA H 4.242 0.02 1 206 24 24 LEU HB2 H 1.878 0.02 2 207 24 24 LEU HB3 H 1.736 0.02 2 208 24 24 LEU HG H 1.891 0.02 1 209 24 24 LEU HD1 H 1.038 0.02 2 210 24 24 LEU HD2 H 0.998 0.02 2 211 24 24 LEU C C 178.555 0.10 1 212 24 24 LEU CA C 57.419 0.10 1 213 24 24 LEU CB C 41.673 0.10 1 214 24 24 LEU CG C 27.649 0.10 1 215 24 24 LEU CD1 C 25.409 0.20 2 216 24 24 LEU CD2 C 23.320 0.20 2 217 24 24 LEU N N 117.541 0.10 1 218 25 25 LYS H H 8.179 0.02 1 219 25 25 LYS HA H 4.406 0.02 1 220 25 25 LYS HB2 H 1.764 0.02 2 221 25 25 LYS HB3 H 1.680 0.02 2 222 25 25 LYS HG2 H 1.493 0.02 2 223 25 25 LYS HG3 H 1.391 0.02 2 224 25 25 LYS HD2 H 2.023 0.02 2 225 25 25 LYS HD3 H 1.588 0.02 2 226 25 25 LYS HE2 H 3.018 0.02 2 227 25 25 LYS C C 176.776 0.10 1 228 25 25 LYS CA C 55.683 0.10 1 229 25 25 LYS CB C 32.754 0.10 1 230 25 25 LYS CG C 25.505 0.20 1 231 25 25 LYS CE C 42.715 0.10 1 232 25 25 LYS N N 118.530 0.10 1 233 26 26 GLY H H 7.928 0.02 1 234 26 26 GLY HA2 H 4.186 0.02 2 235 26 26 GLY HA3 H 3.638 0.02 2 236 26 26 GLY C C 174.282 0.10 1 237 26 26 GLY CA C 45.539 0.10 1 238 26 26 GLY N N 108.066 0.10 1 239 27 27 ASN H H 8.219 0.02 1 240 27 27 ASN HA H 4.593 0.02 1 241 27 27 ASN HB2 H 2.998 0.02 2 242 27 27 ASN HB3 H 2.180 0.02 2 243 27 27 ASN HD21 H 7.821 0.02 2 244 27 27 ASN HD22 H 6.980 0.02 2 245 27 27 ASN C C 174.344 0.10 1 246 27 27 ASN CA C 52.656 0.20 1 247 27 27 ASN CB C 38.594 0.10 1 248 27 27 ASN N N 120.339 0.10 1 249 27 27 ASN ND2 N 116.791 0.10 1 250 28 28 LYS H H 8.236 0.02 1 251 28 28 LYS HA H 4.794 0.02 1 252 28 28 LYS HB2 H 1.553 0.02 2 253 28 28 LYS HB3 H 1.391 0.02 2 254 28 28 LYS HG2 H 1.360 0.02 2 255 28 28 LYS HG3 H 1.164 0.02 2 256 28 28 LYS HD2 H 1.535 0.02 2 257 28 28 LYS HE2 H 2.906 0.02 2 258 28 28 LYS C C 176.302 0.10 1 259 28 28 LYS CA C 55.564 0.10 1 260 28 28 LYS CB C 34.465 0.10 1 261 28 28 LYS N N 121.563 0.10 1 262 29 29 HIS H H 8.514 0.02 1 263 29 29 HIS HA H 4.785 0.02 1 264 29 29 HIS HB2 H 2.954 0.02 2 265 29 29 HIS HB3 H 2.182 0.02 2 266 29 29 HIS HD2 H 5.866 0.02 1 267 29 29 HIS HE1 H 7.723 0.02 1 268 29 29 HIS CA C 52.330 0.20 1 269 29 29 HIS CB C 31.395 0.10 1 270 29 29 HIS N N 120.213 0.20 1 271 30 30 PRO HA H 4.664 0.02 1 272 30 30 PRO HB2 H 2.429 0.02 2 273 30 30 PRO HB3 H 1.984 0.02 2 274 30 30 PRO HG2 H 2.095 0.02 2 275 30 30 PRO HG3 H 2.027 0.02 2 276 30 30 PRO HD2 H 3.811 0.02 2 277 30 30 PRO C C 177.417 0.10 1 278 30 30 PRO CA C 62.221 0.20 1 279 30 30 PRO CB C 33.343 0.10 1 280 30 30 PRO CG C 27.665 0.10 1 281 30 30 PRO CD C 51.420 0.10 1 282 31 31 ILE H H 8.453 0.02 1 283 31 31 ILE HA H 3.723 0.02 1 284 31 31 ILE HB H 1.789 0.02 1 285 31 31 ILE HG12 H 1.491 0.02 2 286 31 31 ILE HG13 H 1.302 0.02 2 287 31 31 ILE HG2 H 0.983 0.02 1 288 31 31 ILE HD1 H 0.873 0.02 1 289 31 31 ILE C C 175.876 0.10 1 290 31 31 ILE CA C 62.881 0.20 1 291 31 31 ILE CB C 37.754 0.20 1 292 31 31 ILE CG1 C 28.778 0.20 1 293 31 31 ILE CG2 C 17.665 0.20 1 294 31 31 ILE CD1 C 13.480 0.20 1 295 31 31 ILE N N 123.629 0.10 1 296 32 32 ASN H H 9.080 0.02 1 297 32 32 ASN HA H 4.274 0.02 1 298 32 32 ASN HB2 H 3.269 0.02 2 299 32 32 ASN HB3 H 3.061 0.02 2 300 32 32 ASN HD21 H 7.549 0.02 2 301 32 32 ASN HD22 H 6.938 0.02 2 302 32 32 ASN C C 174.318 0.10 1 303 32 32 ASN CA C 55.924 0.20 1 304 32 32 ASN CB C 37.485 0.10 1 305 32 32 ASN N N 120.208 0.10 1 306 32 32 ASN ND2 N 113.162 0.10 1 307 33 33 SER H H 7.909 0.02 1 308 33 33 SER HA H 4.663 0.02 1 309 33 33 SER HB2 H 4.210 0.02 2 310 33 33 SER HB3 H 3.975 0.02 2 311 33 33 SER C C 171.771 0.10 1 312 33 33 SER CA C 58.728 0.20 1 313 33 33 SER CB C 65.835 0.20 1 314 33 33 SER N N 115.538 0.10 1 315 34 34 GLU H H 8.248 0.02 1 316 34 34 GLU HA H 5.705 0.02 1 317 34 34 GLU HB2 H 1.811 0.02 2 318 34 34 GLU HG2 H 2.174 0.02 2 319 34 34 GLU HG3 H 2.081 0.02 2 320 34 34 GLU C C 176.555 0.10 1 321 34 34 GLU CA C 54.250 0.20 1 322 34 34 GLU CB C 34.101 0.10 1 323 34 34 GLU CG C 36.036 0.10 1 324 34 34 GLU N N 119.173 0.10 1 325 35 35 TRP H H 8.816 0.02 1 326 35 35 TRP HA H 4.987 0.02 1 327 35 35 TRP HB2 H 3.262 0.02 2 328 35 35 TRP HB3 H 3.198 0.02 2 329 35 35 TRP HD1 H 6.790 0.02 1 330 35 35 TRP HE1 H 9.917 0.02 1 331 35 35 TRP HE3 H 6.785 0.02 1 332 35 35 TRP HZ2 H 6.946 0.02 1 333 35 35 TRP HZ3 H 6.586 0.02 1 334 35 35 TRP HH2 H 6.403 0.02 1 335 35 35 TRP C C 172.374 0.10 1 336 35 35 TRP CA C 57.078 0.20 1 337 35 35 TRP CB C 31.749 0.20 1 338 35 35 TRP N N 123.360 0.10 1 339 35 35 TRP NE1 N 129.256 0.10 1 340 36 36 GLN H H 8.492 0.02 1 341 36 36 GLN HA H 5.427 0.02 1 342 36 36 GLN HB2 H 2.077 0.02 2 343 36 36 GLN HB3 H 2.170 0.02 2 344 36 36 GLN HG2 H 2.585 0.02 2 345 36 36 GLN HG3 H 2.409 0.02 2 346 36 36 GLN HE21 H 7.511 0.02 2 347 36 36 GLN HE22 H 6.771 0.02 2 348 36 36 GLN C C 177.654 0.10 1 349 36 36 GLN CA C 54.339 0.20 1 350 36 36 GLN CB C 31.198 0.20 1 351 36 36 GLN CG C 34.892 0.10 1 352 36 36 GLN N N 119.992 0.10 1 353 36 36 GLN NE2 N 112.706 0.10 1 354 37 37 THR H H 8.524 0.02 1 355 37 37 THR HA H 4.921 0.02 1 356 37 37 THR HB H 4.817 0.02 1 357 37 37 THR HG2 H 1.357 0.02 1 358 37 37 THR CA C 60.191 0.10 1 359 37 37 THR CB C 71.641 0.20 1 360 37 37 THR CG2 C 23.041 0.20 1 361 37 37 THR N N 114.447 0.10 1 362 38 38 ASP H H 8.639 0.02 1 363 38 38 ASP HA H 4.739 0.02 1 364 38 38 ASP HB2 H 2.820 0.02 2 365 38 38 ASP HB3 H 2.768 0.02 2 366 38 38 ASP C C 175.875 0.10 1 367 38 38 ASP CA C 54.952 0.20 1 368 38 38 ASP CB C 40.570 0.10 1 369 38 38 ASP N N 118.548 0.10 1 370 39 39 ASN H H 8.187 0.02 1 371 39 39 ASN HA H 5.031 0.02 1 372 39 39 ASN HB2 H 2.874 0.02 2 373 39 39 ASN HB3 H 2.465 0.02 2 374 39 39 ASN HD21 H 7.449 0.02 2 375 39 39 ASN HD22 H 6.723 0.02 2 376 39 39 ASN C C 174.427 0.10 1 377 39 39 ASN CA C 52.249 0.20 1 378 39 39 ASN CB C 39.013 0.10 1 379 39 39 ASN N N 118.052 0.10 1 380 39 39 ASN ND2 N 113.276 0.10 1 381 40 40 CYS H H 8.590 0.02 1 382 40 40 CYS HA H 4.351 0.02 1 383 40 40 CYS HB2 H 3.170 0.02 2 384 40 40 CYS HB3 H 3.282 0.02 2 385 40 40 CYS C C 174.181 0.10 1 386 40 40 CYS CA C 56.496 0.20 1 387 40 40 CYS CB C 37.132 0.20 1 388 40 40 CYS N N 113.116 0.10 1 389 41 41 GLU H H 7.217 0.02 1 390 41 41 GLU HA H 5.061 0.02 1 391 41 41 GLU HB2 H 2.132 0.02 2 392 41 41 GLU HB3 H 2.023 0.02 2 393 41 41 GLU C C 175.781 0.10 1 394 41 41 GLU CA C 54.515 0.10 1 395 41 41 GLU CB C 32.736 0.10 1 396 41 41 GLU N N 115.379 0.10 1 397 42 42 THR H H 8.619 0.02 1 398 42 42 THR HA H 4.901 0.02 1 399 42 42 THR HB H 3.791 0.02 1 400 42 42 THR HG2 H 0.992 0.02 1 401 42 42 THR C C 174.444 0.10 1 402 42 42 THR CA C 60.805 0.10 1 403 42 42 THR CB C 70.458 0.10 1 404 42 42 THR CG2 C 20.924 0.10 1 405 42 42 THR N N 116.942 0.10 1 406 43 43 CYS H H 8.946 0.02 1 407 43 43 CYS HA H 5.505 0.02 1 408 43 43 CYS HB2 H 1.612 0.02 2 409 43 43 CYS HB3 H 0.488 0.02 2 410 43 43 CYS C C 171.438 0.10 1 411 43 43 CYS CA C 54.817 0.10 1 412 43 43 CYS CB C 46.544 0.20 1 413 43 43 CYS N N 128.167 0.10 1 414 44 44 THR H H 8.526 0.02 1 415 44 44 THR HA H 4.785 0.02 1 416 44 44 THR HB H 3.491 0.02 1 417 44 44 THR HG2 H 0.604 0.02 1 418 44 44 THR C C 172.832 0.10 1 419 44 44 THR CA C 61.090 0.10 1 420 44 44 THR CB C 71.523 0.10 1 421 44 44 THR CG2 C 20.687 0.20 1 422 44 44 THR N N 115.720 0.10 1 423 45 45 CYS H H 8.209 0.02 1 424 45 45 CYS HA H 4.941 0.02 1 425 45 45 CYS HB2 H 3.194 0.02 2 426 45 45 CYS HB3 H 3.095 0.02 2 427 45 45 CYS C C 172.678 0.10 1 428 45 45 CYS CA C 54.559 0.20 1 429 45 45 CYS CB C 38.735 0.20 1 430 45 45 CYS N N 123.468 0.10 1 431 46 46 TYR H H 8.507 0.02 1 432 46 46 TYR HA H 5.127 0.02 1 433 46 46 TYR HB2 H 3.517 0.02 2 434 46 46 TYR HB3 H 3.277 0.02 2 435 46 46 TYR HD1 H 7.232 0.02 3 436 46 46 TYR HE1 H 6.813 0.02 3 437 46 46 TYR C C 174.903 0.10 1 438 46 46 TYR CA C 56.639 0.10 1 439 46 46 TYR CB C 40.103 0.10 1 440 46 46 TYR N N 129.421 0.10 1 441 47 47 GLU H H 8.870 0.02 1 442 47 47 GLU HA H 3.881 0.02 1 443 47 47 GLU HB2 H 2.223 0.02 2 444 47 47 GLU HB3 H 2.120 0.02 2 445 47 47 GLU HG2 H 2.360 0.02 2 446 47 47 GLU C C 178.829 0.10 1 447 47 47 GLU CA C 60.974 0.20 1 448 47 47 GLU CB C 30.255 0.10 1 449 47 47 GLU CG C 36.955 0.20 1 450 47 47 GLU N N 118.845 0.10 1 451 48 48 THR H H 8.123 0.02 1 452 48 48 THR HA H 4.667 0.02 1 453 48 48 THR HB H 4.506 0.02 1 454 48 48 THR HG2 H 1.198 0.02 1 455 48 48 THR C C 175.623 0.10 1 456 48 48 THR CA C 61.785 0.20 1 457 48 48 THR CB C 70.125 0.20 1 458 48 48 THR CG2 C 22.399 0.20 1 459 48 48 THR N N 103.197 0.10 1 460 49 49 GLU H H 7.304 0.02 1 461 49 49 GLU HA H 5.067 0.02 1 462 49 49 GLU HB2 H 2.371 0.02 2 463 49 49 GLU HB3 H 1.852 0.02 2 464 49 49 GLU C C 173.264 0.10 1 465 49 49 GLU CA C 55.389 0.10 1 466 49 49 GLU CB C 32.027 0.10 1 467 49 49 GLU N N 119.291 0.10 1 468 50 50 ILE H H 9.010 0.02 1 469 50 50 ILE HA H 4.939 0.02 1 470 50 50 ILE HB H 1.873 0.02 1 471 50 50 ILE HG12 H 1.207 0.02 2 472 50 50 ILE HG13 H 2.003 0.02 2 473 50 50 ILE HG2 H 0.938 0.02 1 474 50 50 ILE HD1 H 1.084 0.02 1 475 50 50 ILE C C 176.405 0.10 1 476 50 50 ILE CA C 60.652 0.20 1 477 50 50 ILE CB C 41.630 0.10 1 478 50 50 ILE CG1 C 30.108 0.10 1 479 50 50 ILE CG2 C 20.280 0.20 1 480 50 50 ILE CD1 C 15.346 0.20 1 481 50 50 ILE N N 120.128 0.10 1 482 51 51 SER H H 8.407 0.02 1 483 51 51 SER HA H 5.142 0.02 1 484 51 51 SER HB2 H 3.786 0.02 2 485 51 51 SER HB3 H 3.670 0.02 2 486 51 51 SER C C 175.160 0.10 1 487 51 51 SER CA C 55.391 0.20 1 488 51 51 SER CB C 65.478 0.20 1 489 51 51 SER N N 120.002 0.10 1 490 52 52 CYS H H 8.515 0.02 1 491 52 52 CYS HA H 5.272 0.02 1 492 52 52 CYS HB2 H 2.190 0.02 2 493 52 52 CYS HB3 H 1.726 0.02 2 494 52 52 CYS C C 173.063 0.10 1 495 52 52 CYS CA C 55.382 0.20 1 496 52 52 CYS CB C 47.489 0.20 1 497 52 52 CYS N N 125.855 0.10 1 498 53 53 CYS H H 8.765 0.02 1 499 53 53 CYS HA H 5.300 0.02 1 500 53 53 CYS HB2 H 3.024 0.02 2 501 53 53 CYS HB3 H 2.731 0.02 2 502 53 53 CYS C C 174.234 0.10 1 503 53 53 CYS CA C 54.985 0.20 1 504 53 53 CYS CB C 48.172 0.20 1 505 53 53 CYS N N 119.979 0.10 1 506 54 54 THR H H 8.431 0.02 1 507 54 54 THR HA H 4.595 0.02 1 508 54 54 THR HB H 4.369 0.02 1 509 54 54 THR HG2 H 1.401 0.02 1 510 54 54 THR C C 173.255 0.10 1 511 54 54 THR CA C 62.367 0.20 1 512 54 54 THR CB C 69.496 0.10 1 513 54 54 THR CG2 C 20.852 0.10 1 514 54 54 THR N N 118.207 0.10 1 515 55 55 LEU H H 8.477 0.02 1 516 55 55 LEU HA H 4.559 0.02 1 517 55 55 LEU HB2 H 1.471 0.02 2 518 55 55 LEU HB3 H 1.722 0.02 2 519 55 55 LEU HG H 1.454 0.02 1 520 55 55 LEU HD1 H 0.825 0.02 2 521 55 55 LEU HD2 H 0.774 0.02 2 522 55 55 LEU C C 176.990 0.10 1 523 55 55 LEU CA C 54.726 0.10 1 524 55 55 LEU CB C 43.558 0.20 1 525 55 55 LEU CG C 27.622 0.10 1 526 55 55 LEU CD1 C 23.493 0.10 2 527 55 55 LEU CD2 C 25.370 0.20 2 528 55 55 LEU N N 126.401 0.10 1 529 56 56 VAL H H 8.308 0.02 1 530 56 56 VAL HA H 4.132 0.02 1 531 56 56 VAL HB H 2.147 0.02 1 532 56 56 VAL HG1 H 1.033 0.02 2 533 56 56 VAL HG2 H 0.972 0.02 2 534 56 56 VAL C C 175.637 0.10 1 535 56 56 VAL CA C 63.004 0.10 1 536 56 56 VAL CB C 33.520 0.10 1 537 56 56 VAL CG1 C 21.980 0.10 2 538 56 56 VAL CG2 C 22.973 0.10 2 539 56 56 VAL N N 123.120 0.10 1 540 57 57 SER H H 8.379 0.02 1 541 57 57 SER HA H 4.966 0.02 1 542 57 57 SER HB2 H 3.908 0.02 2 543 57 57 SER HB3 H 3.875 0.02 2 544 57 57 SER C C 175.003 0.10 1 545 57 57 SER CA C 57.716 0.20 1 546 57 57 SER CB C 64.438 0.20 1 547 57 57 SER N N 123.728 0.10 1 548 58 58 THR H H 9.517 0.02 1 549 58 58 THR HA H 4.819 0.02 1 550 58 58 THR HB H 4.055 0.02 1 551 58 58 THR HG2 H 0.987 0.02 1 552 58 58 THR CA C 60.689 0.20 1 553 58 58 THR CB C 70.987 0.10 1 554 58 58 THR CG2 C 20.694 0.10 1 555 58 58 THR N N 123.874 0.10 1 556 59 59 PRO HA H 3.942 0.02 1 557 59 59 PRO HD2 H 3.909 0.02 2 558 59 59 PRO HD3 H 3.275 0.02 2 559 59 59 PRO C C 175.706 0.10 1 560 59 59 PRO CA C 62.189 0.20 1 561 59 59 PRO CB C 32.108 0.10 1 562 59 59 PRO CD C 50.893 0.10 1 563 60 60 VAL H H 8.459 0.02 1 564 60 60 VAL HA H 4.313 0.02 1 565 60 60 VAL HB H 1.893 0.02 1 566 60 60 VAL HG1 H 0.782 0.02 2 567 60 60 VAL HG2 H 0.715 0.02 2 568 60 60 VAL C C 175.494 0.10 1 569 60 60 VAL CA C 61.365 0.10 1 570 60 60 VAL CB C 35.369 0.10 1 571 60 60 VAL CG1 C 21.781 0.10 2 572 60 60 VAL CG2 C 20.535 0.20 2 573 60 60 VAL N N 119.533 0.10 1 574 61 61 GLY H H 8.309 0.02 1 575 61 61 GLY HA2 H 3.886 0.02 2 576 61 61 GLY HA3 H 3.865 0.02 2 577 61 61 GLY C C 172.985 0.10 1 578 61 61 GLY CA C 47.031 0.10 1 579 61 61 GLY N N 112.135 0.10 1 580 62 62 TYR H H 6.988 0.02 1 581 62 62 TYR HA H 4.829 0.02 1 582 62 62 TYR HB2 H 3.038 0.02 2 583 62 62 TYR HB3 H 2.813 0.02 2 584 62 62 TYR HD1 H 6.390 0.02 3 585 62 62 TYR HE1 H 6.503 0.02 3 586 62 62 TYR C C 173.789 0.10 1 587 62 62 TYR CA C 55.099 0.10 1 588 62 62 TYR CB C 41.064 0.20 1 589 62 62 TYR N N 117.651 0.10 1 590 63 63 ASP H H 8.789 0.02 1 591 63 63 ASP HA H 4.455 0.02 1 592 63 63 ASP HB2 H 3.199 0.02 2 593 63 63 ASP HB3 H 2.628 0.02 2 594 63 63 ASP C C 175.993 0.10 1 595 63 63 ASP CA C 53.880 0.10 1 596 63 63 ASP CB C 40.648 0.10 1 597 63 63 ASP N N 120.148 0.10 1 598 64 64 LYS H H 8.159 0.02 1 599 64 64 LYS HA H 4.137 0.02 1 600 64 64 LYS HB2 H 1.807 0.02 2 601 64 64 LYS HB3 H 1.739 0.02 2 602 64 64 LYS HG2 H 1.229 0.02 2 603 64 64 LYS HG3 H 1.170 0.02 2 604 64 64 LYS HD2 H 1.521 0.02 2 605 64 64 LYS HE2 H 2.816 0.02 2 606 64 64 LYS HE3 H 2.758 0.02 2 607 64 64 LYS C C 177.421 0.10 1 608 64 64 LYS CA C 57.993 0.10 1 609 64 64 LYS CB C 32.387 0.10 1 610 64 64 LYS CG C 25.761 0.10 1 611 64 64 LYS CD C 29.358 0.10 1 612 64 64 LYS CE C 42.051 0.10 1 613 64 64 LYS N N 128.301 0.10 1 614 65 65 ASP H H 8.148 0.02 1 615 65 65 ASP HA H 4.620 0.02 1 616 65 65 ASP HB2 H 2.738 0.02 2 617 65 65 ASP HB3 H 2.637 0.02 2 618 65 65 ASP C C 178.042 0.10 1 619 65 65 ASP CA C 56.759 0.10 1 620 65 65 ASP CB C 41.314 0.10 1 621 65 65 ASP N N 118.161 0.10 1 622 66 66 ASN H H 7.563 0.02 1 623 66 66 ASN HA H 4.967 0.02 1 624 66 66 ASN HB2 H 2.533 0.02 2 625 66 66 ASN HB3 H 2.845 0.02 2 626 66 66 ASN HD21 H 7.004 0.02 2 627 66 66 ASN HD22 H 8.568 0.02 2 628 66 66 ASN C C 175.764 0.10 1 629 66 66 ASN CA C 53.961 0.20 1 630 66 66 ASN CB C 41.848 0.10 1 631 66 66 ASN N N 115.214 0.10 1 632 66 66 ASN ND2 N 118.435 0.10 1 633 67 67 CYS H H 8.110 0.02 1 634 67 67 CYS HA H 5.478 0.02 1 635 67 67 CYS HB2 H 3.720 0.02 2 636 67 67 CYS HB3 H 2.641 0.02 2 637 67 67 CYS C C 171.509 0.10 1 638 67 67 CYS CA C 56.712 0.10 1 639 67 67 CYS CB C 49.605 0.10 1 640 67 67 CYS N N 119.523 0.10 1 641 68 68 GLN H H 9.642 0.02 1 642 68 68 GLN HA H 4.829 0.02 1 643 68 68 GLN HB2 H 1.819 0.02 2 644 68 68 GLN HB3 H 2.063 0.02 2 645 68 68 GLN HG2 H 2.145 0.02 2 646 68 68 GLN HE21 H 7.027 0.02 2 647 68 68 GLN HE22 H 6.912 0.02 2 648 68 68 GLN C C 172.896 0.10 1 649 68 68 GLN CA C 53.532 0.10 1 650 68 68 GLN CB C 32.314 0.10 1 651 68 68 GLN CG C 32.837 0.10 1 652 68 68 GLN N N 118.872 0.10 1 653 68 68 GLN NE2 N 111.945 0.10 1 654 69 69 ARG H H 8.573 0.02 1 655 69 69 ARG HA H 5.197 0.02 1 656 69 69 ARG HB2 H 1.691 0.02 2 657 69 69 ARG HB3 H 1.520 0.02 2 658 69 69 ARG HG2 H 1.537 0.02 2 659 69 69 ARG HG3 H 1.456 0.02 2 660 69 69 ARG C C 175.397 0.10 1 661 69 69 ARG CA C 54.662 0.10 1 662 69 69 ARG CB C 32.354 0.10 1 663 69 69 ARG CG C 27.395 0.10 1 664 69 69 ARG N N 123.546 0.10 1 665 70 70 ILE H H 9.383 0.02 1 666 70 70 ILE HA H 4.586 0.02 1 667 70 70 ILE HB H 1.810 0.02 1 668 70 70 ILE HG12 H 1.427 0.02 2 669 70 70 ILE HG13 H 1.102 0.02 2 670 70 70 ILE HG2 H 0.892 0.02 1 671 70 70 ILE HD1 H 0.797 0.02 1 672 70 70 ILE C C 174.948 0.10 1 673 70 70 ILE CA C 60.507 0.10 1 674 70 70 ILE CB C 41.541 0.20 1 675 70 70 ILE CG1 C 27.660 0.10 1 676 70 70 ILE CG2 C 17.566 0.30 1 677 70 70 ILE CD1 C 13.697 0.10 1 678 70 70 ILE N N 127.501 0.10 1 679 71 71 PHE H H 7.140 0.02 1 680 71 71 PHE HA H 4.573 0.02 1 681 71 71 PHE HB2 H 2.936 0.02 2 682 71 71 PHE HD1 H 6.396 0.02 3 683 71 71 PHE HE1 H 6.923 0.02 3 684 71 71 PHE HZ H 7.140 0.02 1 685 71 71 PHE C C 174.539 0.10 1 686 71 71 PHE CA C 57.219 0.20 1 687 71 71 PHE CB C 39.888 0.10 1 688 71 71 PHE N N 128.267 0.10 1 689 72 72 LYS H H 8.551 0.02 1 690 72 72 LYS HA H 4.406 0.02 1 691 72 72 LYS HB2 H 1.683 0.02 2 692 72 72 LYS HG2 H 1.384 0.02 2 693 72 72 LYS HG3 H 1.261 0.02 2 694 72 72 LYS HD2 H 1.592 0.02 2 695 72 72 LYS HE2 H 2.825 0.02 2 696 72 72 LYS C C 175.415 0.10 1 697 72 72 LYS CA C 53.383 0.10 1 698 72 72 LYS CB C 30.926 0.10 1 699 72 72 LYS CG C 24.174 0.10 1 700 72 72 LYS CD C 28.956 0.10 1 701 72 72 LYS CE C 41.875 0.10 1 702 72 72 LYS N N 131.485 0.10 1 703 73 73 LYS H H 8.023 0.02 1 704 73 73 LYS HA H 3.225 0.02 1 705 73 73 LYS HB2 H 1.745 0.02 2 706 73 73 LYS HB3 H 1.664 0.02 2 707 73 73 LYS HG2 H 1.408 0.02 2 708 73 73 LYS HD2 H 1.660 0.02 2 709 73 73 LYS HD3 H 1.629 0.02 2 710 73 73 LYS HE2 H 2.883 0.02 2 711 73 73 LYS C C 178.814 0.10 1 712 73 73 LYS CA C 59.789 0.20 1 713 73 73 LYS CB C 32.429 0.10 1 714 73 73 LYS CG C 24.819 0.20 1 715 73 73 LYS CD C 27.498 0.10 1 716 73 73 LYS N N 127.437 0.10 1 717 74 74 GLU H H 9.483 0.02 1 718 74 74 GLU HA H 3.966 0.02 1 719 74 74 GLU HB2 H 1.954 0.02 2 720 74 74 GLU HB3 H 1.890 0.02 2 721 74 74 GLU HG2 H 2.269 0.02 2 722 74 74 GLU C C 176.471 0.10 1 723 74 74 GLU CA C 59.327 0.20 1 724 74 74 GLU CB C 28.486 0.10 1 725 74 74 GLU CG C 36.385 0.20 1 726 74 74 GLU N N 118.351 0.10 1 727 75 75 ASP H H 6.855 0.02 1 728 75 75 ASP HA H 4.792 0.02 1 729 75 75 ASP HB2 H 2.712 0.02 2 730 75 75 ASP HB3 H 2.127 0.02 2 731 75 75 ASP C C 174.470 0.10 1 732 75 75 ASP CA C 53.517 0.10 1 733 75 75 ASP CB C 43.233 0.10 1 734 75 75 ASP N N 116.324 0.10 1 735 76 76 CYS H H 7.921 0.02 1 736 76 76 CYS HA H 4.040 0.02 1 737 76 76 CYS HB2 H 3.126 0.02 2 738 76 76 CYS HB3 H 2.942 0.02 2 739 76 76 CYS C C 173.230 0.10 1 740 76 76 CYS CA C 55.324 0.20 1 741 76 76 CYS CB C 36.480 0.20 1 742 76 76 CYS N N 116.607 0.10 1 743 77 77 LYS H H 7.126 0.02 1 744 77 77 LYS HA H 5.007 0.02 1 745 77 77 LYS HB2 H 1.708 0.02 2 746 77 77 LYS HG2 H 1.226 0.02 2 747 77 77 LYS HG3 H 1.103 0.02 2 748 77 77 LYS HD2 H 1.532 0.02 2 749 77 77 LYS HE2 H 2.817 0.02 2 750 77 77 LYS HE3 H 2.777 0.02 2 751 77 77 LYS C C 174.332 0.10 1 752 77 77 LYS CA C 54.887 0.10 1 753 77 77 LYS CB C 36.710 0.10 1 754 77 77 LYS CG C 23.973 0.20 1 755 77 77 LYS N N 114.129 0.10 1 756 78 78 TYR H H 9.123 0.02 1 757 78 78 TYR HA H 5.579 0.02 1 758 78 78 TYR HB2 H 3.011 0.02 2 759 78 78 TYR HB3 H 2.882 0.02 2 760 78 78 TYR HD1 H 7.323 0.02 3 761 78 78 TYR HE1 H 6.778 0.02 3 762 78 78 TYR C C 176.207 0.10 1 763 78 78 TYR CA C 58.204 0.20 1 764 78 78 TYR CB C 42.122 0.10 1 765 78 78 TYR N N 119.237 0.10 1 766 79 79 ILE H H 9.064 0.02 1 767 79 79 ILE HA H 4.797 0.02 1 768 79 79 ILE HB H 1.875 0.02 1 769 79 79 ILE HG12 H 1.112 0.02 2 770 79 79 ILE HG13 H 1.454 0.02 2 771 79 79 ILE HG2 H 0.926 0.02 1 772 79 79 ILE HD1 H 0.830 0.02 1 773 79 79 ILE C C 174.623 0.10 1 774 79 79 ILE CA C 60.395 0.10 1 775 79 79 ILE CB C 41.161 0.20 1 776 79 79 ILE CG1 C 26.851 0.10 1 777 79 79 ILE CG2 C 18.008 0.20 1 778 79 79 ILE CD1 C 13.834 0.20 1 779 79 79 ILE N N 115.162 0.10 1 780 80 80 VAL H H 8.548 0.02 1 781 80 80 VAL HA H 4.869 0.02 1 782 80 80 VAL HB H 1.673 0.02 1 783 80 80 VAL HG1 H 0.189 0.02 2 784 80 80 VAL HG2 H 0.091 0.02 2 785 80 80 VAL C C 175.895 0.10 1 786 80 80 VAL CA C 61.756 0.10 1 787 80 80 VAL CB C 32.144 0.10 1 788 80 80 VAL CG1 C 21.625 0.10 2 789 80 80 VAL CG2 C 22.609 0.10 2 790 80 80 VAL N N 123.888 0.10 1 791 81 81 VAL H H 8.453 0.02 1 792 81 81 VAL HA H 5.263 0.02 1 793 81 81 VAL HB H 2.321 0.02 1 794 81 81 VAL HG1 H 0.780 0.02 2 795 81 81 VAL HG2 H 0.794 0.02 2 796 81 81 VAL C C 175.769 0.10 1 797 81 81 VAL CA C 58.475 0.20 1 798 81 81 VAL CB C 36.734 0.10 1 799 81 81 VAL CG1 C 18.361 0.20 2 800 81 81 VAL CG2 C 22.015 0.20 2 801 81 81 VAL N N 119.753 0.10 1 802 82 82 GLU H H 8.462 0.02 1 803 82 82 GLU HA H 4.360 0.02 1 804 82 82 GLU HB2 H 2.387 0.02 2 805 82 82 GLU HB3 H 2.224 0.02 2 806 82 82 GLU C C 178.323 0.10 1 807 82 82 GLU CA C 58.205 0.10 1 808 82 82 GLU CB C 29.794 0.10 1 809 82 82 GLU N N 122.424 0.10 1 810 83 83 LYS H H 8.453 0.02 1 811 83 83 LYS HA H 3.903 0.02 1 812 83 83 LYS HB2 H 1.818 0.02 2 813 83 83 LYS HG2 H 1.225 0.02 2 814 83 83 LYS HG3 H 1.015 0.02 2 815 83 83 LYS HD2 H 1.605 0.02 2 816 83 83 LYS HE2 H 2.876 0.02 2 817 83 83 LYS C C 179.048 0.10 1 818 83 83 LYS CA C 59.889 0.10 1 819 83 83 LYS CB C 33.260 0.10 1 820 83 83 LYS N N 122.257 0.10 1 821 84 84 LYS H H 8.332 0.02 1 822 84 84 LYS HA H 4.237 0.02 1 823 84 84 LYS HB2 H 1.875 0.02 2 824 84 84 LYS HG2 H 1.459 0.02 2 825 84 84 LYS HD2 H 1.704 0.02 2 826 84 84 LYS HE2 H 3.030 0.02 2 827 84 84 LYS C C 176.584 0.10 1 828 84 84 LYS CA C 57.271 0.10 1 829 84 84 LYS CB C 32.801 0.10 1 830 84 84 LYS N N 114.690 0.10 1 831 85 85 ASP H H 6.694 0.02 1 832 85 85 ASP HA H 4.865 0.02 1 833 85 85 ASP HB2 H 2.930 0.02 2 834 85 85 ASP HB3 H 2.523 0.02 2 835 85 85 ASP CA C 51.907 0.10 1 836 85 85 ASP CB C 41.332 0.20 1 837 85 85 ASP N N 114.644 0.10 1 838 86 86 PRO HA H 4.641 0.02 1 839 86 86 PRO HB2 H 2.264 0.02 2 840 86 86 PRO HG2 H 1.987 0.02 2 841 86 86 PRO HG3 H 1.916 0.02 2 842 86 86 PRO HD2 H 3.508 0.02 2 843 86 86 PRO HD3 H 3.845 0.02 2 844 86 86 PRO C C 176.385 0.10 1 845 86 86 PRO CA C 63.812 0.10 1 846 86 86 PRO CB C 32.127 0.10 1 847 86 86 PRO CG C 27.138 0.20 1 848 86 86 PRO CD C 50.782 0.10 1 849 87 87 LYS H H 7.671 0.02 1 850 87 87 LYS HA H 4.255 0.02 1 851 87 87 LYS HB2 H 1.887 0.02 2 852 87 87 LYS HG2 H 1.441 0.02 2 853 87 87 LYS HD2 H 1.699 0.02 2 854 87 87 LYS HE2 H 3.024 0.02 2 855 87 87 LYS C C 177.108 0.10 1 856 87 87 LYS CA C 56.763 0.10 1 857 87 87 LYS CB C 32.165 0.10 1 858 87 87 LYS N N 116.523 0.10 1 859 88 88 LYS H H 8.286 0.02 1 860 88 88 LYS HA H 4.553 0.02 1 861 88 88 LYS HB2 H 1.880 0.02 2 862 88 88 LYS HB3 H 1.771 0.02 2 863 88 88 LYS HG2 H 1.402 0.02 2 864 88 88 LYS HG3 H 1.315 0.02 2 865 88 88 LYS HD2 H 1.693 0.02 2 866 88 88 LYS HE2 H 3.023 0.02 2 867 88 88 LYS C C 175.518 0.10 1 868 88 88 LYS CA C 55.175 0.10 1 869 88 88 LYS CB C 33.735 0.10 1 870 88 88 LYS N N 123.556 0.10 1 871 89 89 THR H H 8.155 0.02 1 872 89 89 THR HA H 4.688 0.02 1 873 89 89 THR HB H 4.316 0.02 1 874 89 89 THR HG2 H 1.329 0.02 1 875 89 89 THR C C 175.483 0.10 1 876 89 89 THR CA C 61.971 0.20 1 877 89 89 THR CB C 70.426 0.10 1 878 89 89 THR CG2 C 22.696 0.20 1 879 89 89 THR N N 116.450 0.10 1 880 90 90 CYS H H 8.208 0.02 1 881 90 90 CYS HA H 4.946 0.02 1 882 90 90 CYS HB2 H 3.305 0.02 2 883 90 90 CYS HB3 H 3.087 0.02 2 884 90 90 CYS C C 173.385 0.10 1 885 90 90 CYS CA C 54.994 0.20 1 886 90 90 CYS CB C 48.014 0.20 1 887 90 90 CYS N N 120.848 0.10 1 888 91 91 SER H H 8.461 0.02 1 889 91 91 SER HA H 4.341 0.02 1 890 91 91 SER HB2 H 3.846 0.02 2 891 91 91 SER HB3 H 3.820 0.02 2 892 91 91 SER C C 173.681 0.10 1 893 91 91 SER CA C 59.297 0.20 1 894 91 91 SER CB C 63.575 0.20 1 895 91 91 SER N N 117.786 0.10 1 896 92 92 VAL H H 8.220 0.02 1 897 92 92 VAL HA H 4.294 0.02 1 898 92 92 VAL HB H 1.844 0.02 1 899 92 92 VAL HG1 H 0.591 0.02 2 900 92 92 VAL HG2 H 0.003 0.02 2 901 92 92 VAL C C 176.423 0.10 1 902 92 92 VAL CA C 61.337 0.10 1 903 92 92 VAL CB C 35.732 0.10 1 904 92 92 VAL CG1 C 21.903 0.10 2 905 92 92 VAL CG2 C 21.694 0.10 2 906 92 92 VAL N N 124.948 0.10 1 907 93 93 SER H H 8.686 0.02 1 908 93 93 SER HA H 4.390 0.02 1 909 93 93 SER HB2 H 4.059 0.02 2 910 93 93 SER HB3 H 3.950 0.02 2 911 93 93 SER C C 174.638 0.10 1 912 93 93 SER CA C 61.115 0.20 1 913 93 93 SER CB C 63.774 0.20 1 914 93 93 SER N N 123.206 0.10 1 915 94 94 GLU H H 7.729 0.02 1 916 94 94 GLU HA H 4.685 0.02 1 917 94 94 GLU HB2 H 1.881 0.02 2 918 94 94 GLU HG2 H 2.129 0.02 2 919 94 94 GLU HG3 H 2.084 0.02 2 920 94 94 GLU C C 172.663 0.10 1 921 94 94 GLU CA C 55.972 0.20 1 922 94 94 GLU CB C 33.579 0.10 1 923 94 94 GLU CG C 36.037 0.10 1 924 94 94 GLU N N 119.813 0.10 1 925 95 95 TRP H H 8.595 0.02 1 926 95 95 TRP HA H 5.031 0.02 1 927 95 95 TRP HB2 H 2.939 0.02 2 928 95 95 TRP HB3 H 3.110 0.02 2 929 95 95 TRP HD1 H 7.147 0.02 1 930 95 95 TRP HE1 H 10.196 0.02 1 931 95 95 TRP HE3 H 7.305 0.02 1 932 95 95 TRP HZ2 H 7.519 0.02 1 933 95 95 TRP HZ3 H 7.169 0.02 4 934 95 95 TRP HH2 H 7.169 0.02 4 935 95 95 TRP C C 176.251 0.10 1 936 95 95 TRP CA C 56.092 0.20 1 937 95 95 TRP CB C 30.508 0.20 1 938 95 95 TRP N N 124.282 0.10 1 939 96 96 ILE H H 9.104 0.02 1 940 96 96 ILE HA H 4.616 0.02 1 941 96 96 ILE HB H 1.903 0.02 1 942 96 96 ILE HG12 H 1.435 0.02 2 943 96 96 ILE HG13 H 1.165 0.02 2 944 96 96 ILE HG2 H 0.892 0.02 1 945 96 96 ILE HD1 H 0.779 0.02 1 946 96 96 ILE C C 174.951 0.10 1 947 96 96 ILE CA C 60.364 0.20 1 948 96 96 ILE CB C 40.924 0.10 1 949 96 96 ILE CG1 C 27.248 0.10 1 950 96 96 ILE CG2 C 13.134 0.20 1 951 96 96 ILE CD1 C 17.984 0.20 1 952 96 96 ILE N N 123.031 0.10 1 953 97 97 ILE H H 7.974 0.02 1 954 97 97 ILE HA H 4.304 0.02 1 955 97 97 ILE HB H 1.766 0.02 1 956 97 97 ILE HG12 H 1.537 0.02 2 957 97 97 ILE HG13 H 1.171 0.02 2 958 97 97 ILE HG2 H 0.895 0.02 1 959 97 97 ILE HD1 H 0.816 0.02 1 960 97 97 ILE CA C 63.192 0.30 1 961 97 97 ILE CB C 40.308 0.20 1 962 97 97 ILE CG1 C 28.717 0.10 1 963 97 97 ILE CG2 C 17.415 0.10 1 964 97 97 ILE CD1 C 14.225 0.20 1 965 97 97 ILE N N 131.126 0.10 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 933,934 stop_ save_