data_6008 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of the Calcium Bound Form of the C-type Lectin-like Domain of Tetranectin ; _BMRB_accession_number 6008 _BMRB_flat_file_name bmr6008.str _Entry_type original _Submission_date 2003-11-14 _Accession_date 2003-11-14 _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 Nielbo Steen . . 2 Thomsen Jens K. . 3 Jensen Peter H. . 4 Graversen Jonas H. . 5 Etzerodt Michael . . 6 Poulsen Flemming M. . 7 Thogersen Hans C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 411 "13C chemical shifts" 323 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-08 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 6007 'Calcium free form' stop_ _Original_release_date 2003-11-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the Plasminogen Kringle 4 Binding Calcium Bound Form of the C-type Lectin-like Domain of Tetranectin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nielbo Steen . . 2 Thomsen Jens K. . 3 Jensen Peter H. . 4 Graversen Jonas H. . 5 Etzerodt Michael . . 6 Poulsen Flemming M. . 7 Thogersen Hans C. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 43 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8636 _Page_last 8643 _Year 2004 _Details . loop_ _Keyword Apo CTLD Calcium 'NMR Structure' Tetranectin stop_ save_ ################################## # Molecular system description # ################################## save_system_tn3 _Saveframe_category molecular_system _Mol_system_name 'tn3 with calcium bound' _Abbreviation_common tn3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'tn3 with calcium bound' $tn3 'calcium ion' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tn3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CTLD of tetranectin' _Abbreviation_common TN3 _Molecular_mass 15122 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; ALQTVCLKGTKVHMKCFLAF TQTKTFHEASEDCISRGGTL STPQTGSENDALYEYLRQSV GNEAEIWLGLNDMAAEGTWV DMTGARIAYKNWETEITAQP DGGKTENCAVLSGAANGKWF DKRCRDQLPYICQFGIV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 45 ALA 2 46 LEU 3 47 GLN 4 48 THR 5 49 VAL 6 50 CYS 7 51 LEU 8 52 LYS 9 53 GLY 10 54 THR 11 55 LYS 12 56 VAL 13 57 HIS 14 58 MET 15 59 LYS 16 60 CYS 17 61 PHE 18 62 LEU 19 63 ALA 20 64 PHE 21 65 THR 22 66 GLN 23 67 THR 24 68 LYS 25 69 THR 26 70 PHE 27 71 HIS 28 72 GLU 29 73 ALA 30 74 SER 31 75 GLU 32 76 ASP 33 77 CYS 34 78 ILE 35 79 SER 36 80 ARG 37 81 GLY 38 82 GLY 39 83 THR 40 84 LEU 41 85 SER 42 86 THR 43 87 PRO 44 88 GLN 45 89 THR 46 90 GLY 47 91 SER 48 92 GLU 49 93 ASN 50 94 ASP 51 95 ALA 52 96 LEU 53 97 TYR 54 98 GLU 55 99 TYR 56 100 LEU 57 101 ARG 58 102 GLN 59 103 SER 60 104 VAL 61 105 GLY 62 106 ASN 63 107 GLU 64 108 ALA 65 109 GLU 66 110 ILE 67 111 TRP 68 112 LEU 69 113 GLY 70 114 LEU 71 115 ASN 72 116 ASP 73 117 MET 74 118 ALA 75 119 ALA 76 120 GLU 77 121 GLY 78 122 THR 79 123 TRP 80 124 VAL 81 125 ASP 82 126 MET 83 127 THR 84 128 GLY 85 129 ALA 86 130 ARG 87 131 ILE 88 132 ALA 89 133 TYR 90 134 LYS 91 135 ASN 92 136 TRP 93 137 GLU 94 138 THR 95 139 GLU 96 140 ILE 97 141 THR 98 142 ALA 99 143 GLN 100 144 PRO 101 145 ASP 102 146 GLY 103 147 GLY 104 148 LYS 105 149 THR 106 150 GLU 107 151 ASN 108 152 CYS 109 153 ALA 110 154 VAL 111 155 LEU 112 156 SER 113 157 GLY 114 158 ALA 115 159 ALA 116 160 ASN 117 161 GLY 118 162 LYS 119 163 TRP 120 164 PHE 121 165 ASP 122 166 LYS 123 167 ARG 124 168 CYS 125 169 ARG 126 170 ASP 127 171 GLN 128 172 LEU 129 173 PRO 130 174 TYR 131 175 ILE 132 176 CYS 133 177 GLN 134 178 PHE 135 179 GLY 136 180 ILE 137 181 VAL stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 6007 'CTLD of tetranectin' 100.00 137 100.00 100.00 1.39e-76 PDB 1HTN 'Human Tetranectin, A Trimeric Plasminogen Binding Protein With An Alpha-Helical Coiled Coil' 100.00 182 100.00 100.00 1.16e-77 PDB 1RJH 'Structure Of The Calcium Free Form Of The C-Type Lectin- Like Domain Of Tetranectin' 86.13 118 100.00 100.00 7.66e-65 PDB 1TN3 'The C-Type Lectin Carbohydrate Recognition Domain Of Human Tetranectin' 100.00 137 100.00 100.00 1.39e-76 DBJ BAG35029 'unnamed protein product [Homo sapiens]' 100.00 202 100.00 100.00 1.31e-77 EMBL CAA45860 'Tetranectin [Homo sapiens]' 100.00 202 100.00 100.00 1.49e-77 EMBL CAA50265 'tetranectin [Homo sapiens]' 100.00 202 100.00 100.00 1.49e-77 EMBL CAG46778 'TNA [Homo sapiens]' 100.00 202 100.00 100.00 1.49e-77 EMBL CAG46806 'TNA [Homo sapiens]' 100.00 202 100.00 100.00 1.49e-77 EMBL CAH18147 'hypothetical protein [Homo sapiens]' 97.08 133 100.00 100.00 1.93e-74 GenBank AAH11024 'C-type lectin domain family 3, member B [Homo sapiens]' 100.00 202 100.00 100.00 1.49e-77 GenBank AAX36546 'tetranectin [synthetic construct]' 100.00 202 100.00 100.00 1.49e-77 GenBank AAX37102 'tetranectin [synthetic construct]' 100.00 203 100.00 100.00 1.56e-77 GenBank EAW64735 'C-type lectin domain family 3, member B, isoform CRA_a [Homo sapiens]' 100.00 202 99.27 99.27 7.14e-77 GenBank EAW64736 'C-type lectin domain family 3, member B, isoform CRA_a [Homo sapiens]' 100.00 202 99.27 99.27 7.14e-77 REF NP_003269 'C-type lectin domain family 3, member B [Homo sapiens]' 100.00 202 99.27 99.27 7.14e-77 SWISS-PROT P05452 'Tetranectin precursor (TN) (C-type lectin domain family 3 member B) (Plasminogen kringle 4-binding protein)' 100.00 202 100.00 100.00 1.49e-77 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:33:06 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $tn3 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 $tn3 'recombinant technology' . . . . . 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 $tn3 0.6 mM '[U-13C; U-15N]' CaCl2 2 mM . NaN3 1 mM . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_PRONTO _Saveframe_category software _Name PRONTO _Version 20020517 loop_ _Vendor _Address _Electronic_address 'Carlsberg A/S' 'Gamle Carlsberg Vej 10, DK-2500 Valby' mk@crc.dk stop_ loop_ _Task assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_cond1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.1 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_holotn3_set1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 15N-HSQC HNCO HNCACB HNCA HN(CO)CA CBCACONH HC(CO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'tn3 with calcium bound' _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 . 20 PHE H H 8.95 0.03 1 2 . 20 PHE N N 120.90 0.3 1 3 . 20 PHE CA C 58.19 0.3 1 4 . 20 PHE CB C 40.27 0.3 1 5 . 20 PHE C C 174.19 0.3 1 6 . 20 PHE HA H 4.33 0.03 1 7 . 20 PHE HB3 H 2.62 0.03 2 8 . 20 PHE HB2 H 1.51 0.03 2 9 . 21 THR H H 7.91 0.03 1 10 . 21 THR N N 108.75 0.3 1 11 . 21 THR CA C 62.10 0.3 1 12 . 21 THR CB C 68.73 0.3 1 13 . 21 THR C C 175.86 0.3 1 14 . 21 THR HA H 4.43 0.03 1 15 . 21 THR HG2 H 1.18 0.03 1 16 . 22 GLN H H 7.71 0.03 1 17 . 22 GLN N N 122.67 0.3 1 18 . 22 GLN CA C 56.01 0.3 1 19 . 22 GLN CB C 28.14 0.3 1 20 . 22 GLN C C 175.00 0.3 1 21 . 22 GLN HA H 4.46 0.03 1 22 . 22 GLN HG2 H 2.51 0.03 2 23 . 22 GLN HB2 H 2.19 0.03 2 24 . 23 THR H H 8.01 0.03 1 25 . 23 THR N N 113.44 0.3 1 26 . 23 THR CA C 61.14 0.3 1 27 . 23 THR CB C 69.33 0.3 1 28 . 23 THR C C 175.29 0.3 1 29 . 23 THR HA H 3.84 0.03 1 30 . 23 THR HG2 H 1.21 0.03 1 31 . 24 LYS H H 8.92 0.03 1 32 . 24 LYS N N 121.47 0.3 1 33 . 24 LYS CA C 55.40 0.3 1 34 . 24 LYS CB C 40.50 0.3 1 35 . 24 LYS C C 177.76 0.3 1 36 . 24 LYS HA H 5.09 0.03 1 37 . 24 LYS HB2 H 2.14 0.03 2 38 . 24 LYS HG2 H 1.58 0.03 2 39 . 25 THR H H 8.71 0.03 1 40 . 25 THR N N 114.07 0.3 1 41 . 25 THR CA C 61.64 0.3 1 42 . 25 THR CB C 71.36 0.3 1 43 . 25 THR C C 174.42 0.3 1 44 . 25 THR HA H 4.95 0.03 1 45 . 25 THR HG2 H 1.46 0.03 1 46 . 26 PHE H H 7.52 0.03 1 47 . 26 PHE N N 121.95 0.3 1 48 . 26 PHE CB C 40.17 0.3 1 49 . 27 HIS HB3 H 3.05 0.03 2 50 . 27 HIS HB2 H 2.92 0.03 2 51 . 28 GLU H H 7.26 0.03 1 52 . 28 GLU N N 117.35 0.3 1 53 . 28 GLU CA C 58.62 0.3 1 54 . 28 GLU CB C 30.97 0.3 1 55 . 28 GLU C C 179.18 0.3 1 56 . 28 GLU HA H 3.80 0.03 1 57 . 28 GLU HG2 H 2.25 0.03 2 58 . 28 GLU HB3 H 2.13 0.03 2 59 . 28 GLU HB2 H 1.90 0.03 2 60 . 29 ALA H H 8.68 0.03 1 61 . 29 ALA N N 125.22 0.3 1 62 . 29 ALA CA C 55.13 0.3 1 63 . 29 ALA CB C 18.48 0.3 1 64 . 29 ALA C C 177.58 0.3 1 65 . 29 ALA HA H 2.96 0.03 1 66 . 29 ALA HB H 0.60 0.03 1 67 . 30 SER H H 7.87 0.03 1 68 . 30 SER N N 110.84 0.3 1 69 . 30 SER CA C 61.55 0.3 1 70 . 30 SER CB C 62.10 0.3 1 71 . 30 SER C C 177.06 0.3 1 72 . 30 SER HA H 3.50 0.03 1 73 . 30 SER HB2 H 3.24 0.03 2 74 . 31 GLU H H 7.58 0.03 1 75 . 31 GLU N N 116.89 0.3 1 76 . 31 GLU CA C 58.96 0.3 1 77 . 31 GLU CB C 29.46 0.3 1 78 . 31 GLU C C 178.88 0.3 1 79 . 31 GLU HA H 3.84 0.03 1 80 . 31 GLU HB3 H 1.96 0.03 2 81 . 31 GLU HB2 H 1.90 0.03 2 82 . 31 GLU HG3 H 2.19 0.03 2 83 . 31 GLU HG2 H 2.09 0.03 2 84 . 32 ASP H H 7.93 0.03 1 85 . 32 ASP N N 121.20 0.3 1 86 . 32 ASP CA C 57.76 0.3 1 87 . 32 ASP CB C 41.58 0.3 1 88 . 32 ASP C C 179.22 0.3 1 89 . 32 ASP HA H 4.40 0.03 1 90 . 32 ASP HB3 H 2.64 0.03 2 91 . 32 ASP HB2 H 2.54 0.03 2 92 . 33 CYS H H 8.26 0.03 1 93 . 33 CYS N N 115.20 0.3 1 94 . 33 CYS CA C 56.31 0.3 1 95 . 33 CYS CB C 33.85 0.3 1 96 . 33 CYS C C 177.62 0.3 1 97 . 33 CYS HA H 4.52 0.03 1 98 . 33 CYS HB3 H 2.56 0.03 2 99 . 33 CYS HB2 H 2.41 0.03 2 100 . 34 ILE H H 8.40 0.03 1 101 . 34 ILE N N 123.40 0.3 1 102 . 34 ILE CA C 65.28 0.3 1 103 . 34 ILE CB C 38.46 0.3 1 104 . 34 ILE C C 181.30 0.3 1 105 . 34 ILE HA H 4.19 0.03 1 106 . 34 ILE HB H 1.77 0.03 1 107 . 34 ILE HG12 H 1.12 0.03 2 108 . 34 ILE HG2 H 0.92 0.03 1 109 . 35 SER H H 8.64 0.03 1 110 . 35 SER N N 119.59 0.3 1 111 . 35 SER CA C 61.64 0.3 1 112 . 35 SER CB C 62.78 0.3 1 113 . 35 SER C C 175.53 0.3 1 114 . 35 SER HA H 4.30 0.03 1 115 . 35 SER HB2 H 4.10 0.03 2 116 . 36 ARG H H 7.42 0.03 1 117 . 36 ARG N N 119.28 0.3 1 118 . 36 ARG CA C 56.18 0.3 1 119 . 36 ARG CB C 31.34 0.3 1 120 . 36 ARG C C 176.23 0.3 1 121 . 36 ARG HA H 4.47 0.03 1 122 . 36 ARG HB2 H 2.26 0.03 2 123 . 36 ARG HG2 H 1.91 0.03 2 124 . 36 ARG HG3 H 1.81 0.03 2 125 . 37 GLY H H 8.29 0.03 1 126 . 37 GLY N N 107.63 0.3 1 127 . 37 GLY CA C 45.41 0.3 1 128 . 37 GLY C C 174.74 0.3 1 129 . 37 GLY HA3 H 4.49 0.03 2 130 . 37 GLY HA2 H 4.00 0.03 2 131 . 38 GLY H H 8.35 0.03 1 132 . 38 GLY N N 110.81 0.3 1 133 . 38 GLY CA C 44.39 0.3 1 134 . 38 GLY C C 171.98 0.3 1 135 . 38 GLY HA3 H 4.64 0.03 2 136 . 38 GLY HA2 H 3.03 0.03 2 137 . 39 THR H H 8.14 0.03 1 138 . 39 THR N N 110.71 0.3 1 139 . 39 THR CA C 59.78 0.3 1 140 . 39 THR CB C 72.38 0.3 1 141 . 39 THR C C 174.15 0.3 1 142 . 39 THR HA H 4.63 0.03 1 143 . 39 THR HB H 4.15 0.03 1 144 . 39 THR HG2 H 1.10 0.03 1 145 . 40 LEU H H 8.47 0.03 1 146 . 40 LEU HA H 4.63 0.03 1 147 . 40 LEU N N 124.88 0.3 1 148 . 40 LEU CA C 56.75 0.3 1 149 . 40 LEU CB C 43.23 0.3 1 150 . 40 LEU C C 178.28 0.3 1 151 . 40 LEU HB3 H 1.51 0.03 2 152 . 40 LEU HB2 H 1.32 0.03 2 153 . 40 LEU HD1 H 0.86 0.03 1 154 . 40 LEU HD2 H 0.45 0.03 1 155 . 41 SER H H 8.66 0.03 1 156 . 41 SER N N 117.45 0.3 1 157 . 41 SER CA C 58.67 0.3 1 158 . 41 SER CB C 64.59 0.3 1 159 . 43 PRO CB C 32.74 0.3 1 160 . 43 PRO CA C 62.80 0.3 1 161 . 43 PRO C C 176.52 0.3 1 162 . 43 PRO HG2 H 2.18 0.03 2 163 . 43 PRO HB2 H 2.84 0.03 2 164 . 43 PRO HA H 4.79 0.03 1 165 . 44 GLN H H 9.07 0.03 1 166 . 44 GLN N N 119.61 0.3 1 167 . 44 GLN CA C 55.66 0.3 1 168 . 44 GLN CB C 31.16 0.3 1 169 . 44 GLN C C 174.89 0.3 1 170 . 44 GLN HA H 4.60 0.03 1 171 . 44 GLN HB3 H 2.60 0.03 2 172 . 44 GLN HB2 H 2.47 0.03 2 173 . 44 GLN HG2 H 2.00 0.03 2 174 . 45 THR H H 7.04 0.03 1 175 . 45 THR N N 106.39 0.3 1 176 . 45 THR CA C 58.13 0.3 1 177 . 45 THR CB C 73.56 0.3 1 178 . 45 THR C C 173.91 0.3 1 179 . 45 THR HA H 4.38 0.03 1 180 . 45 THR HB H 3.94 0.03 1 181 . 46 GLY H H 8.75 0.03 1 182 . 46 GLY N N 110.73 0.3 1 183 . 46 GLY CA C 47.28 0.3 1 184 . 46 GLY C C 175.93 0.3 1 185 . 46 GLY HA3 H 3.83 0.03 2 186 . 46 GLY HA2 H 3.73 0.03 2 187 . 47 SER H H 8.13 0.03 1 188 . 47 SER N N 116.41 0.3 1 189 . 47 SER CA C 61.40 0.3 1 190 . 47 SER CB C 62.07 0.3 1 191 . 47 SER HA H 4.31 0.03 1 192 . 47 SER HB2 H 3.84 0.03 2 193 . 47 SER C C 178.23 0.3 1 194 . 48 GLU H H 7.79 0.03 1 195 . 48 GLU N N 122.67 0.3 1 196 . 48 GLU CA C 59.68 0.3 1 197 . 48 GLU CB C 30.59 0.3 1 198 . 48 GLU C C 178.96 0.3 1 199 . 49 ASN H H 8.21 0.03 1 200 . 49 ASN N N 122.67 0.3 1 201 . 49 ASN CA C 58.77 0.3 1 202 . 49 ASN CB C 41.59 0.3 1 203 . 49 ASN C C 176.96 0.3 1 204 . 49 ASN HA H 4.13 0.03 1 205 . 49 ASN HB3 H 3.22 0.03 2 206 . 49 ASN HB2 H 2.60 0.03 2 207 . 50 ASP H H 8.68 0.03 1 208 . 50 ASP N N 118.19 0.3 1 209 . 50 ASP CA C 57.64 0.3 1 210 . 50 ASP CB C 40.54 0.3 1 211 . 50 ASP C C 178.51 0.3 1 212 . 50 ASP HB2 H 2.83 0.03 2 213 . 51 ALA H H 7.82 0.03 1 214 . 51 ALA N N 121.91 0.3 1 215 . 51 ALA CA C 55.04 0.3 1 216 . 51 ALA CB C 18.67 0.3 1 217 . 51 ALA HA H 4.31 0.03 1 218 . 51 ALA HB H 1.33 0.03 1 219 . 51 ALA C C 179.74 0.3 1 220 . 52 LEU H H 8.15 0.03 1 221 . 52 LEU N N 120.50 0.3 1 222 . 52 LEU CA C 57.73 0.3 1 223 . 52 LEU CB C 41.83 0.3 1 224 . 52 LEU C C 177.59 0.3 1 225 . 52 LEU HA H 3.92 0.03 1 226 . 52 LEU HB3 H 1.98 0.03 2 227 . 52 LEU HB2 H 1.45 0.03 2 228 . 52 LEU HD1 H 0.72 0.03 1 229 . 52 LEU HD2 H 0.42 0.03 1 230 . 53 TYR H H 8.77 0.03 1 231 . 53 TYR N N 119.63 0.3 1 232 . 53 TYR CA C 59.39 0.3 1 233 . 53 TYR CB C 38.21 0.3 1 234 . 53 TYR C C 176.39 0.3 1 235 . 53 TYR HA H 4.30 0.03 1 236 . 53 TYR HB3 H 3.43 0.03 2 237 . 53 TYR HB2 H 3.21 0.03 2 238 . 54 GLU H H 8.42 0.03 1 239 . 54 GLU N N 119.23 0.3 1 240 . 54 GLU CA C 59.47 0.3 1 241 . 54 GLU CB C 29.25 0.3 1 242 . 54 GLU C C 179.11 0.3 1 243 . 54 GLU HA H 3.67 0.03 1 244 . 54 GLU HB2 H 2.33 0.03 2 245 . 54 GLU HB3 H 2.12 0.03 2 246 . 55 TYR H H 8.15 0.03 1 247 . 55 TYR N N 119.89 0.3 1 248 . 55 TYR CA C 60.70 0.3 1 249 . 55 TYR CB C 38.68 0.3 1 250 . 55 TYR C C 178.88 0.3 1 251 . 55 TYR HA H 4.42 0.03 1 252 . 55 TYR HB3 H 3.29 0.03 2 253 . 55 TYR HB2 H 2.84 0.03 2 254 . 56 LEU H H 9.02 0.03 1 255 . 56 LEU N N 124.63 0.3 1 256 . 56 LEU CA C 58.84 0.3 1 257 . 56 LEU CB C 42.06 0.3 1 258 . 56 LEU C C 178.75 0.3 1 259 . 56 LEU HA H 3.54 0.03 1 260 . 56 LEU HB3 H 2.32 0.03 2 261 . 56 LEU HB2 H 1.45 0.03 2 262 . 56 LEU HD1 H 0.86 0.03 1 263 . 56 LEU HD2 H 0.75 0.03 1 264 . 57 ARG H H 7.83 0.03 1 265 . 57 ARG N N 118.49 0.3 1 266 . 57 ARG CA C 59.67 0.3 1 267 . 57 ARG CB C 30.18 0.3 1 268 . 57 ARG C C 177.39 0.3 1 269 . 57 ARG HA H 3.63 0.03 1 270 . 57 ARG HB2 H 1.79 0.03 2 271 . 57 ARG HB3 H 1.61 0.03 2 272 . 57 ARG HG2 H 1.41 0.03 2 273 . 58 GLN H H 7.15 0.03 1 274 . 58 GLN N N 113.92 0.3 1 275 . 58 GLN CA C 57.19 0.3 1 276 . 58 GLN CB C 29.69 0.3 1 277 . 58 GLN C C 177.03 0.3 1 278 . 58 GLN HA H 4.08 0.03 1 279 . 58 GLN HG2 H 2.05 0.03 2 280 . 58 GLN HB3 H 2.45 0.03 2 281 . 58 GLN HB2 H 2.39 0.03 2 282 . 59 SER H H 7.94 0.03 1 283 . 59 SER N N 112.92 0.3 1 284 . 59 SER CA C 59.62 0.3 1 285 . 59 SER CB C 64.74 0.3 1 286 . 59 SER C C 174.49 0.3 1 287 . 59 SER HA H 3.24 0.03 1 288 . 59 SER HB2 H 3.14 0.03 2 289 . 60 VAL H H 8.14 0.03 1 290 . 60 VAL N N 122.12 0.3 1 291 . 60 VAL CA C 63.76 0.3 1 292 . 60 VAL CB C 33.35 0.3 1 293 . 60 VAL C C 175.82 0.3 1 294 . 60 VAL HA H 4.00 0.03 1 295 . 60 VAL HB H 1.88 0.03 1 296 . 60 VAL HG1 H 0.72 0.03 1 297 . 60 VAL HG2 H 0.60 0.03 1 298 . 61 GLY H H 7.61 0.03 1 299 . 61 GLY N N 107.67 0.3 1 300 . 61 GLY CA C 45.27 0.3 1 301 . 61 GLY C C 173.37 0.3 1 302 . 61 GLY HA3 H 4.39 0.03 2 303 . 61 GLY HA2 H 3.78 0.03 2 304 . 62 ASN H H 8.43 0.03 1 305 . 62 ASN N N 117.77 0.3 1 306 . 62 ASN CA C 56.27 0.3 1 307 . 62 ASN CB C 38.87 0.3 1 308 . 62 ASN C C 175.80 0.3 1 309 . 62 ASN HB2 H 2.74 0.03 2 310 . 63 GLU H H 8.33 0.03 1 311 . 63 GLU N N 113.69 0.3 1 312 . 63 GLU CA C 54.97 0.3 1 313 . 63 GLU CB C 29.47 0.3 1 314 . 63 GLU C C 175.49 0.3 1 315 . 63 GLU HA H 4.29 0.03 1 316 . 63 GLU HB3 H 2.14 0.03 2 317 . 63 GLU HB2 H 1.80 0.03 2 318 . 64 ALA H H 6.78 0.03 1 319 . 64 ALA N N 121.60 0.3 1 320 . 64 ALA CA C 52.47 0.3 1 321 . 64 ALA CB C 20.65 0.3 1 322 . 64 ALA C C 175.01 0.3 1 323 . 64 ALA HA H 4.14 0.03 1 324 . 64 ALA HB H 1.19 0.03 1 325 . 65 GLU H H 7.80 0.03 1 326 . 65 GLU N N 117.71 0.3 1 327 . 65 GLU CA C 54.26 0.3 1 328 . 65 GLU CB C 33.21 0.3 1 329 . 65 GLU C C 175.28 0.3 1 330 . 65 GLU HA H 5.27 0.03 1 331 . 65 GLU HB2 H 2.21 0.03 2 332 . 65 GLU HG2 H 1.87 0.03 2 333 . 66 ILE H H 7.96 0.03 1 334 . 66 ILE N N 108.83 0.3 1 335 . 66 ILE CA C 57.46 0.3 1 336 . 66 ILE CB C 43.88 0.3 1 337 . 66 ILE C C 175.87 0.3 1 338 . 66 ILE HA H 4.96 0.03 1 339 . 66 ILE HB H 2.06 0.03 1 340 . 66 ILE HG12 H 1.68 0.03 2 341 . 66 ILE HG2 H 1.04 0.03 1 342 . 66 ILE HD1 H 0.69 0.03 1 343 . 67 TRP H H 6.84 0.03 1 344 . 67 TRP N N 116.88 0.3 1 345 . 67 TRP CA C 57.39 0.3 1 346 . 67 TRP CB C 33.01 0.3 1 347 . 67 TRP C C 176.09 0.3 1 348 . 67 TRP HA H 5.28 0.03 1 349 . 67 TRP HB3 H 3.65 0.03 2 350 . 67 TRP HB2 H 2.99 0.03 2 351 . 68 LEU H H 8.80 0.03 1 352 . 68 LEU N N 118.69 0.3 1 353 . 68 LEU CA C 52.35 0.3 1 354 . 68 LEU CB C 46.56 0.3 1 355 . 68 LEU C C 178.27 0.3 1 356 . 68 LEU HA H 5.04 0.03 1 357 . 68 LEU HB3 H 1.31 0.03 2 358 . 68 LEU HB2 H 0.97 0.03 2 359 . 69 GLY H H 7.81 0.03 1 360 . 69 GLY N N 107.15 0.3 1 361 . 69 GLY CA C 48.23 0.3 1 362 . 69 GLY C C 174.42 0.3 1 363 . 69 GLY HA3 H 4.46 0.03 2 364 . 69 GLY HA2 H 3.32 0.03 2 365 . 70 LEU H H 8.27 0.03 1 366 . 70 LEU N N 119.99 0.3 1 367 . 70 LEU CA C 53.49 0.3 1 368 . 70 LEU CB C 47.39 0.3 1 369 . 70 LEU C C 175.22 0.3 1 370 . 70 LEU HA H 5.59 0.03 1 371 . 70 LEU HB3 H 1.62 0.03 2 372 . 70 LEU HB2 H 1.57 0.03 2 373 . 70 LEU HD1 H 0.75 0.03 1 374 . 70 LEU HD2 H 0.44 0.03 1 375 . 71 ASN H H 9.26 0.03 1 376 . 71 ASN N N 117.11 0.3 1 377 . 71 ASN CA C 54.77 0.3 1 378 . 71 ASN CB C 44.30 0.3 1 379 . 71 ASN C C 172.34 0.3 1 380 . 71 ASN HA H 5.59 0.03 1 381 . 71 ASN HB3 H 3.03 0.03 2 382 . 71 ASN HB2 H 2.47 0.03 2 383 . 72 ASP H H 7.70 0.03 1 384 . 72 ASP N N 122.05 0.3 1 385 . 72 ASP CA C 51.35 0.3 1 386 . 72 ASP CB C 38.60 0.3 1 387 . 72 ASP C C 175.72 0.3 1 388 . 72 ASP HA H 4.58 0.03 1 389 . 72 ASP HB3 H 2.06 0.03 2 390 . 72 ASP HB2 H -0.39 0.03 2 391 . 73 MET H H 8.47 0.03 1 392 . 73 MET N N 116.23 0.3 1 393 . 73 MET CA C 59.81 0.3 1 394 . 73 MET CB C 34.30 0.3 1 395 . 73 MET C C 177.70 0.3 1 396 . 73 MET HA H 3.54 0.03 1 397 . 73 MET HB3 H 2.62 0.03 2 398 . 73 MET HB2 H 2.41 0.03 2 399 . 73 MET HG2 H 1.92 0.03 2 400 . 74 ALA H H 8.95 0.03 1 401 . 74 ALA N N 119.29 0.3 1 402 . 74 ALA CA C 54.47 0.3 1 403 . 74 ALA CB C 18.24 0.3 1 404 . 74 ALA C C 178.23 0.3 1 405 . 74 ALA HA H 4.03 0.03 1 406 . 74 ALA HB H 1.27 0.03 1 407 . 75 ALA H H 7.75 0.03 1 408 . 75 ALA N N 122.87 0.3 1 409 . 75 ALA CA C 51.10 0.3 1 410 . 75 ALA CB C 18.88 0.3 1 411 . 75 ALA C C 173.57 0.3 1 412 . 75 ALA HA H 4.33 0.03 1 413 . 75 ALA HB H 1.13 0.03 1 414 . 76 GLU H H 7.88 0.03 1 415 . 76 GLU N N 124.83 0.3 1 416 . 76 GLU CA C 56.75 0.3 1 417 . 76 GLU CB C 28.31 0.3 1 418 . 76 GLU C C 178.68 0.3 1 419 . 76 GLU HA H 3.95 0.03 1 420 . 76 GLU HG3 H 2.33 0.03 2 421 . 76 GLU HG2 H 1.98 0.03 2 422 . 76 GLU HB3 H 1.82 0.03 2 423 . 76 GLU HB2 H 1.61 0.03 2 424 . 77 GLY H H 10.38 0.03 1 425 . 77 GLY N N 119.91 0.3 1 426 . 77 GLY CA C 44.96 0.3 1 427 . 77 GLY HA3 H 3.99 0.03 2 428 . 77 GLY HA2 H 4.40 0.03 2 429 . 77 GLY C C 174.49 0.3 1 430 . 78 THR H H 8.80 0.03 1 431 . 78 THR N N 121.62 0.3 1 432 . 78 THR CA C 62.03 0.3 1 433 . 78 THR CB C 68.47 0.3 1 434 . 78 THR C C 171.99 0.3 1 435 . 78 THR HA H 4.33 0.03 1 436 . 78 THR HG2 H 1.11 0.03 1 437 . 79 TRP HE1 H 9.95 0.03 1 438 . 79 TRP NE1 N 131.02 0.3 1 439 . 79 TRP H H 8.46 0.03 1 440 . 79 TRP N N 128.41 0.3 1 441 . 79 TRP CA C 57.84 0.3 1 442 . 79 TRP CB C 28.96 0.3 1 443 . 79 TRP C C 176.38 0.3 1 444 . 79 TRP HA H 4.38 0.03 1 445 . 79 TRP HB3 H 3.20 0.03 2 446 . 79 TRP HB2 H 3.07 0.03 2 447 . 80 VAL H H 9.11 0.03 1 448 . 80 VAL N N 118.14 0.3 1 449 . 80 VAL CA C 58.19 0.3 1 450 . 80 VAL CB C 35.92 0.3 1 451 . 80 VAL C C 175.10 0.3 1 452 . 80 VAL HA H 5.33 0.03 1 453 . 80 VAL HB H 1.83 0.03 1 454 . 80 VAL HG1 H 0.99 0.03 1 455 . 80 VAL HG2 H 0.71 0.03 1 456 . 81 ASP H H 8.46 0.03 1 457 . 81 ASP N N 118.79 0.3 1 458 . 81 ASP CA C 51.87 0.3 1 459 . 81 ASP CB C 41.62 0.3 1 460 . 81 ASP C C 179.40 0.3 1 461 . 81 ASP HA H 5.55 0.03 1 462 . 81 ASP HB3 H 3.73 0.03 2 463 . 81 ASP HB2 H 2.65 0.03 2 464 . 82 MET H H 8.51 0.03 1 465 . 82 MET N N 114.81 0.3 1 466 . 82 MET CA C 56.70 0.3 1 467 . 82 MET CB C 29.61 0.3 1 468 . 82 MET C C 178.18 0.3 1 469 . 82 MET HA H 4.49 0.03 1 470 . 82 MET HG2 H 2.80 0.03 2 471 . 82 MET HB3 H 2.30 0.03 2 472 . 82 MET HB2 H 2.17 0.03 2 473 . 83 THR H H 8.79 0.03 1 474 . 83 THR N N 111.18 0.3 1 475 . 83 THR CA C 61.76 0.3 1 476 . 83 THR CB C 70.12 0.3 1 477 . 83 THR C C 175.49 0.3 1 478 . 83 THR HA H 4.45 0.03 1 479 . 83 THR HG2 H 1.22 0.03 1 480 . 84 GLY H H 8.24 0.03 1 481 . 84 GLY N N 110.00 0.3 1 482 . 84 GLY CA C 44.81 0.3 1 483 . 84 GLY C C 173.20 0.3 1 484 . 84 GLY HA3 H 4.39 0.03 2 485 . 84 GLY HA2 H 3.50 0.03 2 486 . 85 ALA H H 7.71 0.03 1 487 . 85 ALA N N 124.61 0.3 1 488 . 85 ALA CA C 51.54 0.3 1 489 . 85 ALA CB C 19.80 0.3 1 490 . 85 ALA C C 177.13 0.3 1 491 . 85 ALA HA H 4.43 0.03 1 492 . 85 ALA HB H 1.38 0.03 1 493 . 86 ARG H H 8.48 0.03 1 494 . 86 ARG N N 121.01 0.3 1 495 . 86 ARG CA C 56.81 0.3 1 496 . 86 ARG CB C 30.48 0.3 1 497 . 86 ARG C C 177.72 0.3 1 498 . 86 ARG HA H 4.52 0.03 1 499 . 86 ARG HD2 H 3.26 0.03 2 500 . 86 ARG HB2 H 1.94 0.03 2 501 . 86 ARG HB3 H 1.83 0.03 2 502 . 86 ARG HG2 H 1.63 0.03 2 503 . 87 ILE H H 7.87 0.03 1 504 . 87 ILE N N 119.43 0.3 1 505 . 87 ILE CA C 61.67 0.3 1 506 . 87 ILE CB C 39.00 0.3 1 507 . 87 ILE C C 175.73 0.3 1 508 . 87 ILE HA H 4.45 0.03 1 509 . 87 ILE HB H 2.20 0.03 1 510 . 87 ILE HG12 H 1.48 0.03 2 511 . 87 ILE HG2 H 1.13 0.03 1 512 . 88 ALA H H 8.92 0.03 1 513 . 88 ALA N N 126.71 0.3 1 514 . 88 ALA CA C 52.85 0.3 1 515 . 88 ALA CB C 20.19 0.3 1 516 . 88 ALA C C 177.07 0.3 1 517 . 88 ALA HA H 4.55 0.03 1 518 . 88 ALA HB H 1.54 0.03 1 519 . 89 TYR H H 7.75 0.03 1 520 . 89 TYR N N 120.65 0.3 1 521 . 89 TYR CA C 58.20 0.3 1 522 . 89 TYR CB C 39.99 0.3 1 523 . 89 TYR C C 172.89 0.3 1 524 . 89 TYR HB3 H 2.99 0.03 2 525 . 89 TYR HB2 H 2.51 0.03 2 526 . 90 LYS H H 6.89 0.03 1 527 . 90 LYS N N 121.63 0.3 1 528 . 90 LYS CA C 53.24 0.3 1 529 . 90 LYS CB C 35.14 0.3 1 530 . 91 ASN C C 173.11 0.3 1 531 . 91 ASN CB C 37.97 0.3 1 532 . 91 ASN CA C 50.02 0.3 1 533 . 91 ASN HA H 4.24 0.03 1 534 . 91 ASN HB3 H 1.14 0.03 2 535 . 91 ASN HB2 H 0.23 0.03 2 536 . 92 TRP H H 6.23 0.03 1 537 . 92 TRP N N 117.66 0.3 1 538 . 92 TRP CA C 55.93 0.3 1 539 . 92 TRP CB C 31.05 0.3 1 540 . 92 TRP C C 176.07 0.3 1 541 . 92 TRP HA H 4.28 0.03 1 542 . 92 TRP HB2 H 3.15 0.03 2 543 . 93 GLU H H 8.94 0.03 1 544 . 93 GLU CA C 57.65 0.3 1 545 . 93 GLU N N 125.53 0.3 1 546 . 93 GLU CB C 29.20 0.3 1 547 . 93 GLU C C 174.47 0.3 1 548 . 93 GLU HA H 4.18 0.03 1 549 . 93 GLU HB2 H 2.14 0.03 2 550 . 94 THR H H 8.12 0.03 1 551 . 94 THR N N 115.96 0.3 1 552 . 94 THR CA C 62.40 0.3 1 553 . 94 THR CB C 69.97 0.3 1 554 . 94 THR C C 175.52 0.3 1 555 . 94 THR HA H 4.28 0.03 1 556 . 94 THR HG2 H 1.16 0.03 1 557 . 95 GLU H H 8.39 0.03 1 558 . 95 GLU N N 123.62 0.3 1 559 . 95 GLU CA C 58.86 0.3 1 560 . 95 GLU CB C 30.90 0.3 1 561 . 95 GLU C C 177.18 0.3 1 562 . 95 GLU HA H 4.15 0.03 1 563 . 95 GLU HB3 H 2.31 0.03 2 564 . 95 GLU HB2 H 2.07 0.03 2 565 . 96 ILE H H 9.89 0.03 1 566 . 96 ILE N N 121.71 0.3 1 567 . 96 ILE CA C 63.77 0.3 1 568 . 96 ILE CB C 37.20 0.3 1 569 . 96 ILE C C 178.29 0.3 1 570 . 96 ILE HA H 4.04 0.03 1 571 . 96 ILE HB H 2.29 0.03 1 572 . 96 ILE HG13 H 1.54 0.03 2 573 . 96 ILE HG12 H 1.20 0.03 2 574 . 96 ILE HG2 H 0.95 0.03 1 575 . 97 THR H H 9.45 0.03 1 576 . 97 THR N N 114.09 0.3 1 577 . 97 THR CA C 61.05 0.3 1 578 . 97 THR CB C 70.10 0.3 1 579 . 97 THR C C 173.62 0.3 1 580 . 97 THR HA H 4.33 0.03 1 581 . 97 THR HB H 4.03 0.03 1 582 . 97 THR HG2 H 1.29 0.03 1 583 . 98 ALA H H 7.73 0.03 1 584 . 98 ALA N N 123.31 0.3 1 585 . 98 ALA CA C 52.54 0.3 1 586 . 98 ALA CB C 17.59 0.3 1 587 . 98 ALA C C 176.26 0.3 1 588 . 98 ALA HA H 4.24 0.03 1 589 . 98 ALA HB H 1.25 0.03 1 590 . 99 GLN H H 8.24 0.03 1 591 . 99 GLN N N 117.03 0.3 1 592 . 99 GLN CA C 53.18 0.3 1 593 . 99 GLN CB C 28.88 0.3 1 594 . 100 PRO CB C 33.41 0.3 1 595 . 100 PRO CA C 61.97 0.3 1 596 . 100 PRO HA H 3.97 0.03 1 597 . 100 PRO HB2 H 1.91 0.03 2 598 . 100 PRO C C 176.48 0.3 1 599 . 101 ASP H H 9.81 0.03 1 600 . 101 ASP N N 127.77 0.3 1 601 . 101 ASP CA C 53.34 0.3 1 602 . 101 ASP CB C 42.24 0.3 1 603 . 101 ASP C C 178.39 0.3 1 604 . 101 ASP HA H 4.86 0.03 1 605 . 101 ASP HB3 H 2.95 0.03 2 606 . 101 ASP HB2 H 2.74 0.03 2 607 . 102 GLY H H 10.73 0.03 1 608 . 102 GLY N N 115.14 0.3 1 609 . 102 GLY CA C 45.57 0.3 1 610 . 102 GLY C C 175.97 0.3 1 611 . 102 GLY HA3 H 4.12 0.03 2 612 . 102 GLY HA2 H 3.60 0.03 2 613 . 103 GLY H H 8.61 0.03 1 614 . 103 GLY N N 111.71 0.3 1 615 . 103 GLY CA C 45.97 0.3 1 616 . 103 GLY C C 177.69 0.3 1 617 . 103 GLY HA2 H 3.84 0.03 2 618 . 104 LYS H H 9.01 0.03 1 619 . 104 LYS N N 127.48 0.3 1 620 . 104 LYS CA C 58.16 0.3 1 621 . 104 LYS CB C 31.92 0.3 1 622 . 104 LYS C C 176.77 0.3 1 623 . 104 LYS HA H 4.55 0.03 1 624 . 104 LYS HB2 H 1.96 0.03 2 625 . 104 LYS HG2 H 1.70 0.03 2 626 . 104 LYS HD2 H 1.46 0.03 2 627 . 105 THR H H 7.77 0.03 1 628 . 105 THR N N 111.76 0.3 1 629 . 105 THR CA C 64.17 0.3 1 630 . 105 THR CB C 69.11 0.3 1 631 . 105 THR C C 175.70 0.3 1 632 . 105 THR HA H 4.37 0.03 1 633 . 105 THR HG2 H 1.31 0.03 1 634 . 106 GLU H H 6.82 0.03 1 635 . 106 GLU N N 121.72 0.3 1 636 . 106 GLU CA C 55.69 0.3 1 637 . 106 GLU CB C 30.41 0.3 1 638 . 106 GLU C C 175.69 0.3 1 639 . 106 GLU HA H 4.36 0.03 1 640 . 106 GLU HB2 H 2.25 0.03 2 641 . 106 GLU HG2 H 2.04 0.03 2 642 . 107 ASN H H 8.33 0.03 1 643 . 107 ASN N N 123.00 0.3 1 644 . 107 ASN CA C 51.03 0.3 1 645 . 107 ASN CB C 40.08 0.3 1 646 . 107 ASN C C 173.07 0.3 1 647 . 107 ASN HB3 H 2.87 0.03 2 648 . 107 ASN HB2 H 2.51 0.03 2 649 . 108 CYS H H 8.12 0.03 1 650 . 108 CYS CA C 59.29 0.3 1 651 . 108 CYS N N 116.04 0.3 1 652 . 108 CYS CB C 47.44 0.3 1 653 . 108 CYS C C 172.13 0.3 1 654 . 108 CYS HA H 4.28 0.03 1 655 . 109 ALA H H 8.94 0.03 1 656 . 109 ALA N N 125.59 0.3 1 657 . 109 ALA CA C 51.78 0.3 1 658 . 109 ALA CB C 23.07 0.3 1 659 . 109 ALA C C 175.42 0.3 1 660 . 109 ALA HA H 5.42 0.03 1 661 . 109 ALA HB H 1.23 0.03 1 662 . 110 VAL H H 8.86 0.03 1 663 . 110 VAL N N 113.69 0.3 1 664 . 110 VAL CA C 58.74 0.3 1 665 . 110 VAL CB C 36.33 0.3 1 666 . 110 VAL C C 174.65 0.3 1 667 . 110 VAL HA H 5.19 0.03 1 668 . 110 VAL HB H 1.80 0.03 1 669 . 110 VAL HG1 H 0.75 0.03 2 670 . 110 VAL HG2 H 0.54 0.03 2 671 . 111 LEU H H 8.37 0.03 1 672 . 111 LEU N N 124.34 0.3 1 673 . 111 LEU CA C 54.63 0.3 1 674 . 111 LEU CB C 44.51 0.3 1 675 . 111 LEU C C 175.45 0.3 1 676 . 111 LEU HA H 4.67 0.03 1 677 . 111 LEU HB3 H 1.46 0.03 2 678 . 111 LEU HB2 H 1.37 0.03 2 679 . 111 LEU HG H 1.13 0.03 1 680 . 111 LEU HD1 H 0.75 0.03 2 681 . 112 SER H H 8.40 0.03 1 682 . 112 SER N N 117.14 0.3 1 683 . 112 SER CA C 55.67 0.3 1 684 . 112 SER CB C 64.63 0.3 1 685 . 112 SER C C 176.82 0.3 1 686 . 112 SER HA H 4.01 0.03 1 687 . 112 SER HB2 H 3.64 0.03 2 688 . 113 GLY H H 9.82 0.03 1 689 . 113 GLY N N 119.96 0.3 1 690 . 113 GLY CA C 47.43 0.3 1 691 . 113 GLY C C 175.28 0.3 1 692 . 113 GLY HA2 H 3.96 0.03 2 693 . 114 ALA H H 7.62 0.03 1 694 . 114 ALA N N 121.65 0.3 1 695 . 114 ALA CA C 53.56 0.3 1 696 . 114 ALA CB C 18.64 0.3 1 697 . 114 ALA C C 177.81 0.3 1 698 . 114 ALA HA H 4.34 0.03 1 699 . 114 ALA HB H 1.36 0.03 1 700 . 115 ALA H H 7.32 0.03 1 701 . 115 ALA N N 120.23 0.3 1 702 . 115 ALA CA C 50.43 0.3 1 703 . 115 ALA CB C 18.76 0.3 1 704 . 115 ALA C C 177.76 0.3 1 705 . 115 ALA HA H 4.79 0.03 1 706 . 115 ALA HB H 1.59 0.03 1 707 . 116 ASN H H 8.15 0.03 1 708 . 116 ASN N N 114.81 0.3 1 709 . 116 ASN CA C 54.30 0.3 1 710 . 116 ASN CB C 37.36 0.3 1 711 . 116 ASN C C 174.83 0.3 1 712 . 116 ASN HB3 H 2.97 0.03 2 713 . 116 ASN HB2 H 2.70 0.03 2 714 . 117 GLY H H 8.04 0.03 1 715 . 117 GLY N N 103.94 0.3 1 716 . 117 GLY CA C 45.34 0.3 1 717 . 117 GLY C C 173.40 0.3 1 718 . 117 GLY HA3 H 3.55 0.03 2 719 . 117 GLY HA2 H 3.07 0.03 2 720 . 118 LYS H H 7.02 0.03 1 721 . 118 LYS N N 117.72 0.3 1 722 . 118 LYS CA C 55.45 0.3 1 723 . 118 LYS CB C 33.89 0.3 1 724 . 118 LYS C C 176.07 0.3 1 725 . 118 LYS HA H 4.59 0.03 1 726 . 118 LYS HB3 H 1.95 0.03 2 727 . 118 LYS HB2 H 1.58 0.03 2 728 . 119 TRP H H 8.08 0.03 1 729 . 119 TRP N N 116.07 0.3 1 730 . 119 TRP CA C 52.79 0.3 1 731 . 119 TRP CB C 32.71 0.3 1 732 . 119 TRP C C 177.22 0.3 1 733 . 119 TRP HB3 H 2.65 0.03 2 734 . 119 TRP HB2 H 2.38 0.03 2 735 . 120 PHE H H 9.16 0.03 1 736 . 120 PHE N N 118.63 0.3 1 737 . 120 PHE CA C 55.96 0.3 1 738 . 120 PHE CB C 42.02 0.3 1 739 . 120 PHE C C 176.28 0.3 1 740 . 120 PHE HB3 H 3.25 0.03 2 741 . 120 PHE HB2 H 2.65 0.03 2 742 . 121 ASP H H 9.33 0.03 1 743 . 121 ASP N N 119.16 0.3 1 744 . 121 ASP CA C 52.92 0.3 1 745 . 121 ASP CB C 41.64 0.3 1 746 . 121 ASP C C 176.40 0.3 1 747 . 121 ASP HB3 H 2.86 0.03 2 748 . 121 ASP HB2 H 2.80 0.03 2 749 . 122 LYS H H 9.49 0.03 1 750 . 122 LYS N N 125.57 0.3 1 751 . 122 LYS CA C 54.97 0.3 1 752 . 122 LYS CB C 38.78 0.3 1 753 . 122 LYS C C 174.99 0.3 1 754 . 122 LYS HA H 4.68 0.03 1 755 . 122 LYS HB2 H 2.05 0.03 2 756 . 122 LYS HG2 H 1.57 0.03 2 757 . 123 ARG H H 8.92 0.03 1 758 . 123 ARG N N 121.57 0.3 1 759 . 123 ARG CB C 30.59 0.3 1 760 . 123 ARG CA C 57.45 0.3 1 761 . 123 ARG C C 178.04 0.3 1 762 . 123 ARG HA H 4.55 0.03 1 763 . 123 ARG HB2 H 2.05 0.03 2 764 . 123 ARG HG2 H 1.78 0.03 2 765 . 124 CYS H H 9.01 0.03 1 766 . 124 CYS N N 121.76 0.3 1 767 . 124 CYS CA C 57.92 0.3 1 768 . 124 CYS CB C 44.69 0.3 1 769 . 124 CYS C C 175.28 0.3 1 770 . 124 CYS HB3 H 3.00 0.03 2 771 . 124 CYS HB2 H 2.89 0.03 2 772 . 125 ARG H H 7.82 0.03 1 773 . 125 ARG N N 114.52 0.3 1 774 . 125 ARG CA C 56.24 0.3 1 775 . 125 ARG CB C 29.42 0.3 1 776 . 125 ARG C C 176.39 0.3 1 777 . 125 ARG HA H 4.62 0.03 1 778 . 125 ARG HD2 H 3.29 0.03 2 779 . 125 ARG HG2 H 2.21 0.03 2 780 . 125 ARG HB2 H 1.77 0.03 2 781 . 126 ASP H H 7.58 0.03 1 782 . 126 ASP N N 122.34 0.3 1 783 . 126 ASP CA C 55.65 0.3 1 784 . 126 ASP CB C 40.58 0.3 1 785 . 126 ASP C C 173.17 0.3 1 786 . 126 ASP HB3 H 3.05 0.03 2 787 . 126 ASP HB2 H 2.71 0.03 2 788 . 127 GLN H H 8.14 0.03 1 789 . 127 GLN N N 113.78 0.3 1 790 . 127 GLN CA C 54.99 0.3 1 791 . 127 GLN CB C 30.26 0.3 1 792 . 127 GLN C C 175.23 0.3 1 793 . 127 GLN HA H 4.75 0.03 1 794 . 127 GLN HB3 H 2.36 0.03 2 795 . 127 GLN HB2 H 2.23 0.03 2 796 . 127 GLN HG3 H 1.93 0.03 2 797 . 127 GLN HG2 H 1.72 0.03 2 798 . 128 LEU H H 8.68 0.03 1 799 . 128 LEU N N 126.21 0.3 1 800 . 128 LEU CA C 53.25 0.3 1 801 . 128 LEU CB C 44.58 0.3 1 802 . 129 PRO CB C 32.66 0.3 1 803 . 129 PRO CA C 63.03 0.3 1 804 . 129 PRO C C 173.15 0.3 1 805 . 129 PRO HA H 5.05 0.03 1 806 . 129 PRO HB3 H 2.26 0.03 2 807 . 129 PRO HB2 H 2.18 0.03 2 808 . 130 TYR H H 7.87 0.03 1 809 . 130 TYR N N 108.04 0.3 1 810 . 130 TYR CA C 56.53 0.3 1 811 . 130 TYR CB C 39.65 0.3 1 812 . 130 TYR C C 171.52 0.3 1 813 . 130 TYR HB3 H 3.54 0.03 2 814 . 130 TYR HB2 H 3.04 0.03 2 815 . 131 ILE H H 9.82 0.03 1 816 . 131 ILE N N 119.33 0.3 1 817 . 131 ILE CA C 60.21 0.3 1 818 . 131 ILE CB C 40.69 0.3 1 819 . 131 ILE C C 176.75 0.3 1 820 . 131 ILE HA H 5.00 0.03 1 821 . 131 ILE HB H 1.79 0.03 1 822 . 131 ILE HG2 H 0.84 0.03 1 823 . 132 CYS H H 9.20 0.03 1 824 . 132 CYS N N 124.12 0.3 1 825 . 132 CYS CA C 52.03 0.3 1 826 . 132 CYS CB C 38.25 0.3 1 827 . 132 CYS C C 172.87 0.3 1 828 . 132 CYS HB3 H 2.67 0.03 2 829 . 132 CYS HB2 H 2.57 0.03 2 830 . 133 GLN H H 9.55 0.03 1 831 . 133 GLN N N 121.24 0.3 1 832 . 133 GLN CA C 53.27 0.3 1 833 . 133 GLN CB C 33.11 0.3 1 834 . 133 GLN C C 173.69 0.3 1 835 . 133 GLN HA H 5.63 0.03 1 836 . 134 PHE H H 8.90 0.03 1 837 . 134 PHE N N 121.77 0.3 1 838 . 134 PHE CA C 56.03 0.3 1 839 . 134 PHE CB C 42.58 0.3 1 840 . 134 PHE C C 175.48 0.3 1 841 . 134 PHE HB3 H 3.25 0.03 2 842 . 134 PHE HB2 H 2.58 0.03 2 843 . 135 GLY H H 8.72 0.03 1 844 . 135 GLY N N 109.43 0.3 1 845 . 135 GLY CA C 45.00 0.3 1 stop_ save_