data_4782 #Corrected using PDB structure: 1BYFA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 6 L HA 5.40 4.68 # 43 L HA 4.92 4.19 # 99 I HA 3.82 4.68 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 65 Y CA 52.28 60.24 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 21 C CB 35.33 41.32 # 30 S CB 62.17 69.08 # 96 C CB 47.35 40.14 # 97 V CB 26.83 33.89 #111 C CB 47.18 40.59 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 3 Y C 178.82 170.26 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 89 N N 129.24 118.94 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 3 Y H 10.49 8.32 # 89 N H 10.67 8.46 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.07 1.32 1.52 1.77 0.30 0.12 # #bmr4782.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4782.str file): #HA CA CB CO N HN #N/A +1.42 +1.42 +1.77 +0.30 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.19 +/-0.21 +/-0.21 +/-0.39 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.841 0.945 0.987 0.698 0.822 0.729 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.172 1.037 1.094 1.128 2.149 0.358 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR assignments of the C-type lectin TC14 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Legge Glen B. . 2 Poget Sebastien F. . 3 Proctor Mark R. . 4 Freund Stefan M.V. . 5 Bycroft Mark . . stop_ _BMRB_accession_number 4782 _BMRB_flat_file_name bmr4782.str _Entry_type new _Submission_date 2000-07-11 _Accession_date 2000-07-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 585 '13C chemical shifts' 404 '15N chemical shifts' 125 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: 1H, 13C and 15N NMR assignments of the C-type lectin TC14 ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Legge Glen B. . 2 Poget Sebastien F. . 3 Proctor Mark R. . 4 Freund Stefan M.V. . 5 Bycroft Mark . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 18 _Journal_issue 3 _Page_first 283 _Page_last 284 _Year 2000 save_ ################################## # Molecular system description # ################################## save_system_TC14 _Saveframe_category molecular_system _Mol_system_name "Polyandrocarpa lectin" _Abbreviation_common TC14 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TC14 subunit 1' $TC14 'TC14 subunit 2' $TC14 'CA 1' $CA_2+ 'CA 2' $CA_2+ stop_ _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'TC14 subunit 1' 1 'TC14 subunit 2' 2 'CA 1' 2 'CA 2' stop_ loop_ _Biological_function "Calcium-dependent D-galactose binding" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1BYF "B Chain B, Structure Of Tc14; A C-Type Lectin From The Tunicate Polyandrocarpa Misakiensis" . PDB 1TLG "A Chain A, Structure Of A Tunicate C-Type Lectin Complexed With D-Galactose" . stop_ save_ ######################## # Monomeric polymers # ######################## save_TC14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Polyandrocarpa lectin" _Name_variant . _Abbreviation_common TC14 _Molecular_mass 14031 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MDYEILFSDETMNYADAGTY CQSRGMALVSSAMRDSTMVK AILAFTEVKGHDYWVGADNL QDGAYNFLWNDGVSLPTDSD LWSPNEPSNPQSWQLCVQIW SKYNLLDDVGCGGARRVICE KELDD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 TYR 4 GLU 5 ILE 6 LEU 7 PHE 8 SER 9 ASP 10 GLU 11 THR 12 MET 13 ASN 14 TYR 15 ALA 16 ASP 17 ALA 18 GLY 19 THR 20 TYR 21 CYS 22 GLN 23 SER 24 ARG 25 GLY 26 MET 27 ALA 28 LEU 29 VAL 30 SER 31 SER 32 ALA 33 MET 34 ARG 35 ASP 36 SER 37 THR 38 MET 39 VAL 40 LYS 41 ALA 42 ILE 43 LEU 44 ALA 45 PHE 46 THR 47 GLU 48 VAL 49 LYS 50 GLY 51 HIS 52 ASP 53 TYR 54 TRP 55 VAL 56 GLY 57 ALA 58 ASP 59 ASN 60 LEU 61 GLN 62 ASP 63 GLY 64 ALA 65 TYR 66 ASN 67 PHE 68 LEU 69 TRP 70 ASN 71 ASP 72 GLY 73 VAL 74 SER 75 LEU 76 PRO 77 THR 78 ASP 79 SER 80 ASP 81 LEU 82 TRP 83 SER 84 PRO 85 ASN 86 GLU 87 PRO 88 SER 89 ASN 90 PRO 91 GLN 92 SER 93 TRP 94 GLN 95 LEU 96 CYS 97 VAL 98 GLN 99 ILE 100 TRP 101 SER 102 LYS 103 TYR 104 ASN 105 LEU 106 LEU 107 ASP 108 ASP 109 VAL 110 GLY 111 CYS 112 GLY 113 GLY 114 ALA 115 ARG 116 ARG 117 VAL 118 ILE 119 CYS 120 GLU 121 LYS 122 GLU 123 LEU 124 ASP 125 ASP stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-03-03 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1BYF "A Chain A, Structure Of Tc14; A C-Type LectinFrom The Tunicate Polyandrocarpa Misakiensis" 100.00 125 100 100 2e-71 PDB 1TLG "A Chain A, Structure Of A Tunicate C-TypeLectin Complexed With D-Galactose" 100.00 125 100 100 2e-71 DBJ BAA13567.1 "TC14-1 [Polyandrocarpa misakiensis]" 106.84 117 100 100 1e-66 DBJ BAB16304.1 "C-type lectin TC14-1 [Polyandrocarpamisakiensis]" 86.21 145 100 100 2e-71 PIR A35003 "galactose-binding lectin, calcium-dependent -sea squirt (Polyandrocarpa misakiensis)" 100.00 125 100 100 2e-71 SWISS-PROT P16108 "LECC_POLMI Lectin" 100.00 125 100 100 2e-71 stop_ save_ ############# # Ligands # ############# save_CA_2+ _Saveframe_category ligand _Mol_type non-polymer _Name_common 'CALCIUM (II) ION' _Abbreviation_common Ca _Name_IUPAC . _BMRB_code CA_2+ _PDB_code CA _Mol_empirical_formula CA1 _Mol_charge 2+ _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA ? 2+ ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_atom_name single disulfide TC14 21 SG TC14 119 SG single disulfide TC14 96 SG TC14 111 SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TC14 . 7723 Eukaryota Metazoa Polyandrocarpa misakiensis 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 $TC14 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TC14 1.5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TC14 1.5 mM '[U-15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TC14 1.5 mM "[U-13C; U-15N]" stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2.30 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; CBCA(CO)NH HNCA HNCACB HBHA(CBCACO)NH 1H-15N TOCSY-HMQC 1H-15N HSQC 1H-13C HSQC 1H-1H DQF-COSY 1H-1H TOCSY 1H-13C HCCH TOCSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.0 0.1 n/a temperature 328 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'TC14 subunit 1' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET HA H 4.12 0.05 1 2 1 MET HB2 H 2.06 0.05 1 3 1 MET HB3 H 2.06 0.05 1 4 1 MET C C 170.90 0.3 1 5 1 MET CA C 54.33 0.3 1 6 2 ASP H H 8.26 0.05 1 7 2 ASP HA H 5.09 0.05 1 8 2 ASP HB2 H 4.47 0.05 2 9 2 ASP HB3 H 2.56 0.05 2 10 2 ASP C C 174.71 0.3 1 11 2 ASP CA C 53.32 0.3 1 12 2 ASP CB C 42.23 0.3 1 13 2 ASP N N 125.36 0.3 1 14 3 TYR H H 10.37 0.05 1 15 3 TYR HA H 5.46 0.05 1 16 3 TYR HB2 H 3.00 0.05 2 17 3 TYR HB3 H 2.58 0.05 2 18 3 TYR HD1 H 6.94 0.05 1 19 3 TYR HD2 H 6.94 0.05 1 20 3 TYR C C 178.82 0.3 1 21 3 TYR CA C 58.72 0.3 1 22 3 TYR CB C 45.54 0.3 1 23 3 TYR N N 120.05 0.3 1 24 4 GLU H H 9.05 0.05 1 25 4 GLU HA H 5.40 0.05 1 26 4 GLU HB2 H 2.16 0.05 2 27 4 GLU HB3 H 1.95 0.05 2 28 4 GLU C C 175.61 0.3 1 29 4 GLU CA C 56.30 0.3 1 30 4 GLU CB C 32.51 0.3 1 31 4 GLU N N 118.80 0.3 1 32 5 ILE H H 8.81 0.05 1 33 5 ILE HA H 4.97 0.05 1 34 5 ILE HB H 1.83 0.05 1 35 5 ILE HG12 H 1.54 0.05 2 36 5 ILE HG13 H 1.29 0.05 2 37 5 ILE HG2 H 0.31 0.05 1 38 5 ILE HD1 H 0.54 0.05 1 39 5 ILE C C 173.24 0.3 1 40 5 ILE CA C 57.05 0.3 1 41 5 ILE CB C 39.48 0.3 1 42 5 ILE N N 122.09 0.3 1 43 6 LEU H H 8.73 0.05 1 44 6 LEU HA H 5.47 0.05 1 45 6 LEU HB2 H 1.42 0.05 2 46 6 LEU HB3 H 1.11 0.05 2 47 6 LEU C C 174.40 0.3 1 48 6 LEU CA C 52.50 0.3 1 49 6 LEU CB C 47.74 0.3 1 50 6 LEU N N 129.28 0.3 1 51 7 PHE H H 9.39 0.05 1 52 7 PHE HA H 5.10 0.05 1 53 7 PHE HB2 H 2.86 0.05 2 54 7 PHE HB3 H 2.66 0.05 2 55 7 PHE HD1 H 6.59 0.05 1 56 7 PHE HD2 H 6.59 0.05 1 57 7 PHE HE1 H 6.68 0.05 1 58 7 PHE HE2 H 6.68 0.05 1 59 7 PHE HZ H 7.06 0.05 1 60 7 PHE C C 176.45 0.3 1 61 7 PHE CA C 56.97 0.3 1 62 7 PHE CB C 42.11 0.3 1 63 7 PHE N N 123.72 0.3 1 64 8 SER H H 9.64 0.05 1 65 8 SER HA H 5.31 0.05 1 66 8 SER C C 173.93 0.3 1 67 8 SER CA C 56.89 0.3 1 68 8 SER CB C 64.45 0.3 1 69 8 SER N N 118.40 0.3 1 70 9 ASP H H 7.58 0.05 1 71 9 ASP HA H 4.77 0.05 1 72 9 ASP HB2 H 3.05 0.05 2 73 9 ASP HB3 H 2.61 0.05 2 74 9 ASP C C 174.93 0.3 1 75 9 ASP CA C 55.53 0.3 1 76 9 ASP CB C 42.62 0.3 1 77 9 ASP N N 123.70 0.3 1 78 10 GLU H H 8.17 0.05 1 79 10 GLU HA H 4.05 0.05 1 80 10 GLU HB2 H 1.82 0.05 2 81 10 GLU HB3 H 1.60 0.05 2 82 10 GLU HG2 H 2.14 0.05 1 83 10 GLU HG3 H 2.14 0.05 1 84 10 GLU C C 174.42 0.3 1 85 10 GLU CA C 57.13 0.3 1 86 10 GLU CB C 29.22 0.3 1 87 10 GLU N N 122.22 0.3 1 88 11 THR H H 7.51 0.05 1 89 11 THR HA H 4.72 0.05 1 90 11 THR HB H 3.59 0.05 1 91 11 THR HG2 H 0.95 0.05 1 92 11 THR C C 175.35 0.3 1 93 11 THR CA C 58.07 0.3 1 94 11 THR CB C 70.40 0.3 1 95 11 THR CG2 C 21.59 0.3 1 96 11 THR N N 108.25 0.3 1 97 12 MET H H 9.00 0.05 1 98 12 MET HA H 4.88 0.05 1 99 12 MET HB2 H 2.41 0.05 1 100 12 MET HB3 H 2.41 0.05 1 101 12 MET C C 175.71 0.3 1 102 12 MET CA C 54.83 0.3 1 103 12 MET CB C 35.20 0.3 1 104 12 MET N N 117.93 0.3 1 105 13 ASN H H 9.57 0.05 1 106 13 ASN HA H 5.53 0.05 1 107 13 ASN HB2 H 4.47 0.05 1 108 13 ASN HB3 H 4.47 0.05 1 109 13 ASN C C 173.76 0.3 1 110 13 ASN CA C 52.74 0.3 1 111 13 ASN CB C 37.54 0.3 1 112 13 ASN N N 121.93 0.3 1 113 14 TYR H H 7.00 0.05 1 114 14 TYR HA H 2.71 0.05 1 115 14 TYR HB2 H 1.44 0.05 1 116 14 TYR HB3 H 1.44 0.05 1 117 14 TYR HD1 H 6.43 0.05 1 118 14 TYR HD2 H 6.43 0.05 1 119 14 TYR C C 177.51 0.3 1 120 14 TYR CA C 61.82 0.3 1 121 14 TYR CB C 39.74 0.3 1 122 14 TYR N N 117.78 0.3 1 123 15 ALA H H 8.36 0.05 1 124 15 ALA HA H 3.94 0.05 1 125 15 ALA HB H 1.41 0.05 1 126 15 ALA C C 181.11 0.3 1 127 15 ALA CA C 54.70 0.3 1 128 15 ALA CB C 17.55 0.3 1 129 15 ALA N N 122.64 0.3 1 130 16 ASP H H 8.70 0.05 1 131 16 ASP HA H 4.39 0.05 1 132 16 ASP HB2 H 2.63 0.05 1 133 16 ASP HB3 H 2.63 0.05 1 134 16 ASP C C 178.42 0.3 1 135 16 ASP CA C 56.84 0.3 1 136 16 ASP CB C 39.20 0.3 1 137 16 ASP N N 118.98 0.3 1 138 17 ALA H H 8.52 0.05 1 139 17 ALA HA H 4.52 0.05 1 140 17 ALA HB H 1.44 0.05 1 141 17 ALA C C 179.22 0.3 1 142 17 ALA CA C 54.85 0.3 1 143 17 ALA CB C 19.15 0.3 1 144 17 ALA N N 126.20 0.3 1 145 18 GLY H H 7.69 0.05 1 146 18 GLY HA2 H 3.99 0.05 2 147 18 GLY HA3 H 3.60 0.05 2 148 18 GLY C C 177.34 0.3 1 149 18 GLY CA C 47.58 0.3 1 150 18 GLY N N 105.02 0.3 1 151 19 THR H H 7.70 0.05 1 152 19 THR HA H 3.97 0.05 1 153 19 THR HB H 4.29 0.05 1 154 19 THR HG2 H 1.29 0.05 1 155 19 THR C C 176.34 0.3 1 156 19 THR CA C 65.86 0.3 1 157 19 THR CB C 68.27 0.3 1 158 19 THR CG2 C 21.89 0.3 1 159 19 THR N N 119.05 0.3 1 160 20 TYR H H 8.98 0.05 1 161 20 TYR HA H 4.12 0.05 1 162 20 TYR HB2 H 2.06 0.05 2 163 20 TYR HB3 H 1.49 0.05 2 164 20 TYR C C 179.51 0.3 1 165 20 TYR CA C 61.42 0.3 1 166 20 TYR CB C 38.66 0.3 1 167 20 TYR N N 126.80 0.3 1 168 21 CYS H H 8.46 0.05 1 169 21 CYS HA H 4.29 0.05 1 170 21 CYS HB2 H 2.73 0.05 2 171 21 CYS HB3 H 2.48 0.05 2 172 21 CYS C C 177.93 0.3 1 173 21 CYS CA C 56.24 0.3 1 174 21 CYS CB C 35.23 0.3 1 175 21 CYS N N 116.87 0.3 1 176 22 GLN H H 8.32 0.05 1 177 22 GLN HA H 4.49 0.05 1 178 22 GLN HB2 H 2.24 0.05 1 179 22 GLN HB3 H 2.24 0.05 1 180 22 GLN C C 180.58 0.3 1 181 22 GLN CA C 59.37 0.3 1 182 22 GLN CB C 28.08 0.3 1 183 22 GLN N N 122.52 0.3 1 184 23 SER H H 8.67 0.05 1 185 23 SER HA H 4.30 0.05 1 186 23 SER HB2 H 3.99 0.05 1 187 23 SER HB3 H 3.99 0.05 1 188 23 SER C C 174.84 0.3 1 189 23 SER CA C 61.34 0.3 1 190 23 SER CB C 62.52 0.3 1 191 23 SER N N 118.16 0.3 1 192 24 ARG H H 7.14 0.05 1 193 24 ARG HA H 4.43 0.05 1 194 24 ARG HB2 H 1.97 0.05 2 195 24 ARG HB3 H 1.45 0.05 2 196 24 ARG C C 176.01 0.3 1 197 24 ARG CA C 54.67 0.3 1 198 24 ARG CB C 29.36 0.3 1 199 24 ARG N N 119.42 0.3 1 200 25 GLY H H 8.12 0.05 1 201 25 GLY HA2 H 4.06 0.05 2 202 25 GLY HA3 H 3.88 0.05 2 203 25 GLY C C 174.38 0.3 1 204 25 GLY CA C 45.86 0.3 1 205 25 GLY N N 109.27 0.3 1 206 26 MET H H 7.82 0.05 1 207 26 MET HA H 4.70 0.05 1 208 26 MET HB2 H 2.36 0.05 2 209 26 MET HB3 H 1.56 0.05 2 210 26 MET HG2 H 2.48 0.05 2 211 26 MET HG3 H 2.06 0.05 2 212 26 MET C C 172.73 0.3 1 213 26 MET CA C 54.34 0.3 1 214 26 MET CB C 37.82 0.3 1 215 26 MET CG C 32.77 0.3 1 216 26 MET N N 117.88 0.3 1 217 27 ALA H H 8.69 0.05 1 218 27 ALA HA H 4.87 0.05 1 219 27 ALA HB H 1.50 0.05 1 220 27 ALA C C 177.18 0.3 1 221 27 ALA CA C 50.35 0.3 1 222 27 ALA CB C 22.08 0.3 1 223 27 ALA N N 120.81 0.3 1 224 28 LEU H H 8.72 0.05 1 225 28 LEU HA H 4.79 0.05 1 226 28 LEU HB2 H 1.65 0.05 2 227 28 LEU HB3 H 1.52 0.05 2 228 28 LEU C C 178.11 0.3 1 229 28 LEU CA C 57.05 0.3 1 230 28 LEU CB C 42.66 0.3 1 231 28 LEU N N 124.98 0.3 1 232 29 VAL H H 7.95 0.05 1 233 29 VAL HA H 3.93 0.05 1 234 29 VAL HB H 1.65 0.05 1 235 29 VAL HG1 H 1.24 0.05 2 236 29 VAL HG2 H 0.96 0.05 2 237 29 VAL C C 173.32 0.3 1 238 29 VAL CA C 63.28 0.3 1 239 29 VAL CB C 31.94 0.3 1 240 29 VAL CG1 C 21.04 0.3 2 241 29 VAL CG2 C 22.62 0.3 2 242 29 VAL N N 122.17 0.3 1 243 30 SER H H 8.62 0.05 1 244 30 SER HA H 4.30 0.05 1 245 30 SER HB2 H 4.50 0.05 1 246 30 SER HB3 H 4.50 0.05 1 247 30 SER C C 174.55 0.3 1 248 30 SER CA C 57.62 0.3 1 249 30 SER CB C 62.07 0.3 1 250 30 SER N N 118.16 0.3 1 251 31 SER H H 8.57 0.05 1 252 31 SER HA H 4.47 0.05 1 253 31 SER C C 178.09 0.3 1 254 31 SER CA C 57.65 0.3 1 255 31 SER CB C 62.12 0.3 1 256 31 SER N N 124.30 0.3 1 257 32 ALA H H 10.07 0.05 1 258 32 ALA HA H 3.55 0.05 1 259 32 ALA HB H 0.38 0.05 1 260 32 ALA C C 178.57 0.3 1 261 32 ALA CA C 54.35 0.3 1 262 32 ALA CB C 17.10 0.3 1 263 32 ALA N N 128.04 0.3 1 264 33 MET H H 6.65 0.05 1 265 33 MET HA H 4.16 0.05 1 266 33 MET HB2 H 1.76 0.05 2 267 33 MET HB3 H 1.42 0.05 2 268 33 MET HG2 H 3.02 0.05 1 269 33 MET HG3 H 3.02 0.05 1 270 33 MET C C 175.95 0.3 1 271 33 MET CA C 53.97 0.3 1 272 33 MET CB C 29.45 0.3 1 273 33 MET N N 108.42 0.3 1 274 34 ARG H H 6.85 0.05 1 275 34 ARG HA H 4.24 0.05 1 276 34 ARG HB2 H 1.85 0.05 1 277 34 ARG HB3 H 1.65 0.05 1 278 34 ARG C C 175.53 0.3 2 279 34 ARG CA C 54.89 0.3 2 280 34 ARG CB C 29.86 0.3 1 281 34 ARG N N 113.21 0.3 1 282 35 ASP H H 7.01 0.05 1 283 35 ASP HA H 4.74 0.05 1 284 35 ASP HB2 H 2.92 0.05 2 285 35 ASP HB3 H 2.61 0.05 2 286 35 ASP C C 175.26 0.3 1 287 35 ASP CA C 52.84 0.3 1 288 35 ASP CB C 43.43 0.3 1 289 35 ASP N N 122.51 0.3 1 290 36 SER H H 8.60 0.05 1 291 36 SER HA H 4.10 0.05 1 292 36 SER HB2 H 3.99 0.05 1 293 36 SER HB3 H 3.99 0.05 1 294 36 SER C C 175.81 0.3 1 295 36 SER CA C 63.03 0.3 1 296 36 SER CB C 62.54 0.3 1 297 36 SER N N 121.06 0.3 1 298 37 THR H H 8.08 0.05 1 299 37 THR HA H 4.17 0.05 1 300 37 THR HB H 4.17 0.05 1 301 37 THR HG2 H 1.13 0.05 1 302 37 THR C C 175.26 0.3 1 303 37 THR CA C 65.48 0.3 1 304 37 THR CB C 68.59 0.3 1 305 37 THR CG2 C 19.29 0.3 1 306 37 THR N N 115.93 0.3 1 307 38 MET H H 8.58 0.05 1 308 38 MET HA H 4.32 0.05 1 309 38 MET HB2 H 2.41 0.05 2 310 38 MET HB3 H 1.79 0.05 2 311 38 MET C C 178.54 0.3 1 312 38 MET CA C 55.62 0.3 1 313 38 MET CB C 29.57 0.3 1 314 38 MET N N 120.79 0.3 1 315 39 VAL H H 8.63 0.05 1 316 39 VAL HA H 3.79 0.05 1 317 39 VAL HB H 2.18 0.05 1 318 39 VAL HG1 H 0.92 0.05 2 319 39 VAL HG2 H 1.10 0.05 2 320 39 VAL C C 175.85 0.3 1 321 39 VAL CA C 65.91 0.3 1 322 39 VAL CB C 29.81 0.3 1 323 39 VAL N N 120.15 0.3 1 324 40 LYS H H 6.61 0.05 1 325 40 LYS HA H 3.96 0.05 1 326 40 LYS HB2 H 1.87 0.05 2 327 40 LYS HB3 H 1.81 0.05 2 328 40 LYS HG2 H 1.62 0.05 1 329 40 LYS HG3 H 1.62 0.05 1 330 40 LYS HD2 H 1.71 0.05 1 331 40 LYS HD3 H 1.71 0.05 1 332 40 LYS HE2 H 3.01 0.05 1 333 40 LYS HE3 H 3.01 0.05 1 334 40 LYS C C 178.77 0.3 1 335 40 LYS CA C 58.29 0.3 1 336 40 LYS CB C 31.82 0.3 1 337 40 LYS CG C 24.86 0.3 1 338 40 LYS CD C 28.57 0.3 1 339 40 LYS N N 118.50 0.3 1 340 41 ALA H H 7.53 0.05 1 341 41 ALA HA H 3.73 0.05 1 342 41 ALA HB H 0.53 0.05 1 343 41 ALA C C 178.13 0.3 1 344 41 ALA CA C 54.99 0.3 1 345 41 ALA CB C 16.42 0.3 1 346 41 ALA N N 117.85 0.3 1 347 42 ILE H H 8.36 0.05 1 348 42 ILE HA H 3.92 0.05 1 349 42 ILE HB H 0.96 0.05 1 350 42 ILE C C 177.58 0.3 1 351 42 ILE CA C 66.15 0.3 1 352 42 ILE CB C 37.76 0.3 1 353 42 ILE N N 117.85 0.3 1 354 43 LEU H H 8.14 0.05 1 355 43 LEU HA H 4.99 0.05 1 356 43 LEU HB2 H 1.77 0.05 2 357 43 LEU HB3 H 1.37 0.05 2 358 43 LEU HG H 1.90 0.05 1 359 43 LEU HD1 H 0.74 0.05 2 360 43 LEU HD2 H 0.84 0.05 2 361 43 LEU C C 180.13 0.3 1 362 43 LEU CA C 55.33 0.3 1 363 43 LEU CB C 40.30 0.3 1 364 43 LEU N N 115.71 0.3 1 365 44 ALA H H 7.89 0.05 1 366 44 ALA HA H 4.19 0.05 1 367 44 ALA HB H 1.46 0.05 1 368 44 ALA C C 179.59 0.3 1 369 44 ALA CA C 54.85 0.3 1 370 44 ALA CB C 17.89 0.3 1 371 44 ALA N N 124.10 0.3 1 372 45 PHE H H 7.58 0.05 1 373 45 PHE HA H 4.09 0.05 1 374 45 PHE HB2 H 3.43 0.05 2 375 45 PHE HB3 H 2.80 0.05 2 376 45 PHE HD1 H 6.46 0.05 1 377 45 PHE HD2 H 6.46 0.05 1 378 45 PHE HE1 H 6.76 0.05 1 379 45 PHE HE2 H 6.76 0.05 1 380 45 PHE C C 178.27 0.3 1 381 45 PHE CA C 61.29 0.3 1 382 45 PHE CB C 40.16 0.3 1 383 45 PHE N N 118.93 0.3 1 384 46 THR H H 8.80 0.05 1 385 46 THR HA H 4.12 0.05 1 386 46 THR HB H 2.06 0.05 1 387 46 THR C C 178.10 0.3 1 388 46 THR CA C 66.53 0.3 1 389 46 THR CB C 67.53 0.3 1 390 46 THR N N 110.02 0.3 1 391 47 GLU H H 8.24 0.05 1 392 47 GLU HA H 3.72 0.05 1 393 47 GLU HB2 H 2.38 0.05 2 394 47 GLU HB3 H 2.06 0.05 2 395 47 GLU C C 178.50 0.3 1 396 47 GLU CA C 59.26 0.3 1 397 47 GLU CB C 29.07 0.3 1 398 47 GLU N N 123.64 0.3 1 399 48 VAL H H 6.82 0.05 1 400 48 VAL HA H 3.50 0.05 1 401 48 VAL HB H 1.72 0.05 1 402 48 VAL HG1 H 0.96 0.05 2 403 48 VAL HG2 H 0.76 0.05 2 404 48 VAL C C 178.13 0.3 1 405 48 VAL CA C 65.40 0.3 1 406 48 VAL CB C 31.43 0.3 1 407 48 VAL CG1 C 21.92 0.3 2 408 48 VAL CG2 C 21.73 0.3 2 409 48 VAL N N 116.31 0.3 1 410 49 LYS H H 7.34 0.05 1 411 49 LYS HA H 3.50 0.05 1 412 49 LYS HB2 H 1.72 0.05 1 413 49 LYS HB3 H 1.72 0.05 1 414 49 LYS HG2 H 0.96 0.05 2 415 49 LYS HG3 H -0.77 0.05 2 416 49 LYS C C 178.13 0.3 1 417 49 LYS CA C 57.33 0.3 1 418 49 LYS CB C 31.43 0.3 1 419 49 LYS N N 117.36 0.3 1 420 50 GLY H H 8.28 0.05 1 421 50 GLY HA2 H 3.94 0.05 2 422 50 GLY HA3 H 3.62 0.05 2 423 50 GLY C C 173.72 0.3 1 424 50 GLY CA C 46.47 0.3 1 425 50 GLY N N 103.60 0.3 1 426 51 HIS H H 6.52 0.05 1 427 51 HIS HA H 5.14 0.05 1 428 51 HIS HB2 H 3.22 0.05 2 429 51 HIS HB3 H 2.54 0.05 2 430 51 HIS C C 173.06 0.3 1 431 51 HIS CA C 52.84 0.3 1 432 51 HIS CB C 34.06 0.3 1 433 51 HIS N N 112.18 0.3 1 434 52 ASP H H 7.91 0.05 1 435 52 ASP HA H 5.66 0.05 1 436 52 ASP HB2 H 3.36 0.05 2 437 52 ASP HB3 H 2.37 0.05 2 438 52 ASP C C 177.58 0.3 1 439 52 ASP CA C 53.37 0.3 1 440 52 ASP CB C 41.94 0.3 1 441 52 ASP N N 119.32 0.3 1 442 53 TYR H H 8.57 0.05 1 443 53 TYR HA H 4.74 0.05 1 444 53 TYR HB2 H 3.02 0.05 2 445 53 TYR HB3 H 2.72 0.05 2 446 53 TYR C C 175.68 0.3 1 447 53 TYR CA C 55.55 0.3 1 448 53 TYR CB C 43.63 0.3 1 449 53 TYR N N 120.51 0.3 1 450 54 TRP H H 9.19 0.05 1 451 54 TRP HA H 5.46 0.05 1 452 54 TRP HB2 H 3.74 0.05 2 453 54 TRP HB3 H 3.33 0.05 2 454 54 TRP HD1 H 6.92 0.05 1 455 54 TRP HE1 H 10.76 0.05 1 456 54 TRP HE3 H 8.46 0.05 1 457 54 TRP HZ2 H 8.13 0.05 1 458 54 TRP HZ3 H 6.74 0.05 1 459 54 TRP HH2 H 7.60 0.05 1 460 54 TRP C C 176.37 0.3 1 461 54 TRP CA C 57.84 0.3 1 462 54 TRP CB C 32.38 0.3 1 463 54 TRP CZ2 C 115.06 0.3 1 464 54 TRP CZ3 C 117.88 0.3 1 465 54 TRP CH2 C 123.08 0.3 1 466 54 TRP N N 121.20 0.3 1 467 54 TRP NE1 N 129.37 0.3 1 468 55 VAL H H 8.43 0.05 1 469 55 VAL HA H 4.96 0.05 1 470 55 VAL HB H 2.43 0.05 1 471 55 VAL HG1 H 1.06 0.05 2 472 55 VAL HG2 H 0.82 0.05 2 473 55 VAL C C 174.60 0.3 1 474 55 VAL CA C 59.10 0.3 1 475 55 VAL CB C 34.42 0.3 1 476 55 VAL CG1 C 22.22 0.3 2 477 55 VAL CG2 C 19.32 0.3 2 478 55 VAL N N 108.09 0.3 1 479 56 GLY H H 9.48 0.05 1 480 56 GLY HA2 H 4.81 0.05 2 481 56 GLY HA3 H 3.34 0.05 2 482 56 GLY C C 174.31 0.3 1 483 56 GLY CA C 49.20 0.3 1 484 56 GLY N N 106.68 0.3 1 485 57 ALA H H 8.47 0.05 1 486 57 ALA HA H 5.22 0.05 1 487 57 ALA HB H 0.42 0.05 1 488 57 ALA C C 174.51 0.3 1 489 57 ALA CA C 51.48 0.3 1 490 57 ALA CB C 21.57 0.3 1 491 57 ALA N N 124.99 0.3 1 492 58 ASP H H 7.93 0.05 1 493 58 ASP HA H 5.17 0.05 1 494 58 ASP HB2 H 2.94 0.05 1 495 58 ASP HB3 H 2.94 0.05 1 496 58 ASP C C 175.01 0.3 1 497 58 ASP CA C 54.75 0.3 1 498 58 ASP CB C 44.16 0.3 1 499 58 ASP N N 111.05 0.3 1 500 59 ASN H H 8.97 0.05 1 501 59 ASN HA H 5.17 0.05 1 502 59 ASN HB2 H 2.65 0.05 2 503 59 ASN HB3 H 1.56 0.05 2 504 59 ASN C C 179.19 0.3 1 505 59 ASN CA C 50.88 0.3 1 506 59 ASN CB C 38.39 0.3 1 507 59 ASN N N 120.90 0.3 1 508 60 LEU H H 9.48 0.05 1 509 60 LEU HA H 3.86 0.05 1 510 60 LEU HB2 H 1.91 0.05 2 511 60 LEU HB3 H 1.46 0.05 2 512 60 LEU C C 179.66 0.3 1 513 60 LEU CA C 58.74 0.3 1 514 60 LEU CB C 40.41 0.3 1 515 60 LEU N N 120.12 0.3 1 516 61 GLN H H 8.52 0.05 1 517 61 GLN HA H 4.18 0.05 1 518 61 GLN HB2 H 2.31 0.05 2 519 61 GLN HB3 H 1.98 0.05 2 520 61 GLN HG2 H 2.02 0.05 1 521 61 GLN HG3 H 2.02 0.05 1 522 61 GLN C C 177.10 0.3 1 523 61 GLN CA C 59.09 0.3 1 524 61 GLN CB C 29.11 0.3 1 525 61 GLN N N 117.57 0.3 1 526 62 ASP H H 8.87 0.05 1 527 62 ASP HA H 4.95 0.05 1 528 62 ASP HB2 H 2.82 0.05 2 529 62 ASP HB3 H 2.62 0.05 2 530 62 ASP C C 177.67 0.3 1 531 62 ASP CA C 54.60 0.3 1 532 62 ASP CB C 42.66 0.3 1 533 62 ASP N N 116.24 0.3 1 534 63 GLY H H 8.15 0.05 1 535 63 GLY HA2 H 4.02 0.05 1 536 63 GLY HA3 H 4.02 0.05 1 537 63 GLY C C 172.00 0.3 1 538 63 GLY CA C 44.55 0.3 1 539 63 GLY N N 110.51 0.3 1 540 64 ALA H H 8.41 0.05 1 541 64 ALA HA H 4.15 0.05 1 542 64 ALA HB H 1.26 0.05 1 543 64 ALA C C 175.36 0.3 1 544 64 ALA CA C 52.52 0.3 1 545 64 ALA CB C 16.91 0.3 1 546 64 ALA N N 119.86 0.3 1 547 65 TYR H H 7.74 0.05 1 548 65 TYR HA H 4.81 0.05 1 549 65 TYR HB2 H 3.55 0.05 2 550 65 TYR HB3 H 2.85 0.05 2 551 65 TYR HD1 H 6.91 0.05 1 552 65 TYR HD2 H 6.91 0.05 1 553 65 TYR HE1 H 6.66 0.05 1 554 65 TYR HE2 H 6.66 0.05 1 555 65 TYR C C 176.01 0.3 1 556 65 TYR CA C 52.38 0.3 1 557 65 TYR CB C 34.52 0.3 1 558 65 TYR N N 118.90 0.3 1 559 66 ASN H H 8.00 0.05 1 560 66 ASN HA H 4.91 0.05 1 561 66 ASN HB2 H 3.10 0.05 2 562 66 ASN HB3 H 2.70 0.05 2 563 66 ASN C C 174.58 0.3 1 564 66 ASN CA C 52.09 0.3 1 565 66 ASN CB C 37.26 0.3 1 566 66 ASN N N 121.71 0.3 1 567 67 PHE H H 8.03 0.05 1 568 67 PHE HA H 4.32 0.05 1 569 67 PHE HB2 H 3.37 0.05 2 570 67 PHE HB3 H 2.45 0.05 2 571 67 PHE C C 175.92 0.3 1 572 67 PHE CA C 59.27 0.3 1 573 67 PHE CB C 40.61 0.3 1 574 67 PHE N N 119.14 0.3 1 575 68 LEU H H 8.88 0.05 1 576 68 LEU HA H 4.87 0.05 1 577 68 LEU HB2 H 1.81 0.05 2 578 68 LEU HB3 H 1.62 0.05 2 579 68 LEU HG H 1.81 0.05 1 580 68 LEU C C 178.98 0.3 1 581 68 LEU CA C 53.56 0.3 1 582 68 LEU CB C 45.42 0.3 1 583 68 LEU N N 124.10 0.3 1 584 69 TRP H H 9.23 0.05 1 585 69 TRP HA H 5.61 0.05 1 586 69 TRP HB2 H 3.42 0.05 1 587 69 TRP HB3 H 3.42 0.05 1 588 69 TRP HD1 H 7.09 0.05 1 589 69 TRP HE1 H 10.58 0.05 1 590 69 TRP HE3 H 7.97 0.05 1 591 69 TRP HZ2 H 6.96 0.05 1 592 69 TRP HZ3 H 6.96 0.05 1 593 69 TRP HH2 H 6.63 0.05 1 594 69 TRP C C 180.37 0.3 1 595 69 TRP CA C 57.15 0.3 1 596 69 TRP CB C 31.35 0.3 1 597 69 TRP CE3 C 122.16 0.3 1 598 69 TRP CZ2 C 113.65 0.3 1 599 69 TRP CZ3 C 120.94 0.3 1 600 69 TRP CH2 C 123.99 0.3 1 601 69 TRP N N 123.53 0.3 1 602 69 TRP NE1 N 129.49 0.3 1 603 70 ASN H H 9.22 0.05 1 604 70 ASN HA H 4.64 0.05 1 605 70 ASN HB2 H 3.05 0.05 1 606 70 ASN HB3 H 3.05 0.05 1 607 70 ASN C C 175.15 0.3 1 608 70 ASN CA C 55.36 0.3 1 609 70 ASN CB C 38.73 0.3 1 610 70 ASN N N 119.04 0.3 1 611 71 ASP H H 8.50 0.05 1 612 71 ASP HA H 4.75 0.05 1 613 71 ASP HB2 H 3.11 0.05 2 614 71 ASP HB3 H 2.76 0.05 2 615 71 ASP C C 177.34 0.3 1 616 71 ASP CA C 52.70 0.3 1 617 71 ASP CB C 38.15 0.3 1 618 71 ASP N N 115.34 0.3 1 619 72 GLY H H 8.54 0.05 1 620 72 GLY HA2 H 4.34 0.05 2 621 72 GLY HA3 H 3.75 0.05 2 622 72 GLY C C 173.54 0.3 1 623 72 GLY CA C 45.92 0.3 1 624 72 GLY N N 107.46 0.3 1 625 73 VAL H H 6.69 0.05 1 626 73 VAL HA H 4.20 0.05 1 627 73 VAL HB H 1.90 0.05 1 628 73 VAL HG1 H 0.94 0.05 2 629 73 VAL HG2 H 1.24 0.05 2 630 73 VAL C C 175.58 0.3 1 631 73 VAL CA C 61.60 0.3 1 632 73 VAL CB C 33.85 0.3 1 633 73 VAL CG1 C 22.19 0.3 2 634 73 VAL CG2 C 20.48 0.3 2 635 73 VAL N N 120.74 0.3 1 636 74 SER H H 8.72 0.05 1 637 74 SER HA H 4.53 0.05 1 638 74 SER HB2 H 3.98 0.05 1 639 74 SER HB3 H 3.98 0.05 1 640 74 SER C C 173.79 0.3 1 641 74 SER CA C 60.62 0.3 1 642 74 SER CB C 63.78 0.3 1 643 74 SER N N 122.51 0.3 1 644 75 LEU H H 7.92 0.05 1 645 75 LEU HA H 5.13 0.05 1 646 75 LEU HB2 H 1.23 0.05 2 647 75 LEU HB3 H 0.04 0.05 2 648 75 LEU HG H 1.50 0.05 1 649 75 LEU HD1 H 0.43 0.05 2 650 75 LEU HD2 H -0.49 0.05 2 651 75 LEU CA C 50.83 0.3 1 652 75 LEU CB C 40.87 0.3 1 653 75 LEU N N 128.44 0.3 1 654 76 PRO HA H 4.88 0.05 1 655 76 PRO HB2 H 2.57 0.05 2 656 76 PRO HB3 H 2.29 0.05 2 657 76 PRO HG2 H 2.17 0.05 1 658 76 PRO HG3 H 2.17 0.05 1 659 76 PRO HD2 H 3.94 0.05 1 660 76 PRO HD3 H 3.94 0.05 1 661 76 PRO C C 180.10 0.3 1 662 76 PRO CA C 62.18 0.3 1 663 76 PRO CB C 32.56 0.3 1 664 77 THR H H 8.92 0.05 1 665 77 THR HA H 3.86 0.05 1 666 77 THR HB H 4.16 0.05 1 667 77 THR C C 173.37 0.3 1 668 77 THR CA C 64.64 0.3 1 669 77 THR CB C 67.91 0.3 1 670 77 THR N N 113.86 0.3 1 671 78 ASP H H 7.98 0.05 1 672 78 ASP HA H 4.78 0.05 1 673 78 ASP HB2 H 3.01 0.05 2 674 78 ASP HB3 H 2.59 0.05 2 675 78 ASP C C 176.48 0.3 1 676 78 ASP CA C 52.52 0.3 1 677 78 ASP CB C 39.43 0.3 1 678 78 ASP N N 116.26 0.3 1 679 79 SER H H 7.27 0.05 1 680 79 SER HA H 4.43 0.05 1 681 79 SER HB2 H 4.20 0.05 2 682 79 SER HB3 H 3.86 0.05 2 683 79 SER C C 176.21 0.3 1 684 79 SER CA C 59.10 0.3 1 685 79 SER CB C 63.63 0.3 1 686 79 SER N N 112.28 0.3 1 687 80 ASP H H 8.58 0.05 1 688 80 ASP HA H 4.62 0.05 1 689 80 ASP HB2 H 2.82 0.05 2 690 80 ASP HB3 H 4.47 0.05 2 691 80 ASP C C 176.59 0.3 1 692 80 ASP CA C 55.00 0.3 1 693 80 ASP CB C 39.45 0.3 1 694 80 ASP N N 127.24 0.3 1 695 81 LEU H H 8.08 0.05 1 696 81 LEU HA H 4.17 0.05 1 697 81 LEU HB2 H 1.31 0.05 1 698 81 LEU HB3 H 1.31 0.05 1 699 81 LEU C C 176.56 0.3 1 700 81 LEU CA C 54.98 0.3 1 701 81 LEU CB C 42.80 0.3 1 702 81 LEU N N 117.74 0.3 1 703 82 TRP H H 6.92 0.05 1 704 82 TRP HA H 4.23 0.05 1 705 82 TRP HB2 H 3.37 0.05 2 706 82 TRP HB3 H 2.94 0.05 2 707 82 TRP HD1 H 7.62 0.05 1 708 82 TRP HE1 H 9.74 0.05 1 709 82 TRP HE3 H 7.57 0.05 1 710 82 TRP HZ2 H 6.46 0.05 1 711 82 TRP HZ3 H 7.15 0.05 1 712 82 TRP HH2 H 5.26 0.05 1 713 82 TRP C C 176.70 0.3 1 714 82 TRP CA C 58.67 0.3 1 715 82 TRP CB C 30.17 0.3 1 716 82 TRP CZ2 C 113.15 0.3 1 717 82 TRP CZ3 C 120.50 0.3 1 718 82 TRP CH2 C 122.88 0.3 1 719 82 TRP N N 116.49 0.3 1 720 82 TRP NE1 N 126.98 0.3 1 721 83 SER H H 9.41 0.05 1 722 83 SER HA H 4.65 0.05 1 723 83 SER HB2 H 3.76 0.05 1 724 83 SER HB3 H 3.76 0.05 1 725 83 SER CA C 59.00 0.3 1 726 83 SER CB C 63.15 0.3 1 727 83 SER N N 118.72 0.3 1 728 84 PRO HA H 4.13 0.05 1 729 84 PRO HB2 H 2.08 0.05 2 730 84 PRO HB3 H 1.53 0.05 2 731 84 PRO C C 176.29 0.3 1 732 84 PRO CA C 63.62 0.3 1 733 84 PRO CB C 30.73 0.3 1 734 85 ASN H H 8.43 0.05 1 735 85 ASN HA H 4.11 0.05 1 736 85 ASN HB2 H 3.08 0.05 1 737 85 ASN HB3 H 3.08 0.05 1 738 85 ASN C C 172.88 0.3 1 739 85 ASN CA C 55.00 0.3 1 740 85 ASN CB C 38.15 0.3 1 741 85 ASN N N 115.34 0.3 1 742 86 GLU H H 7.74 0.05 1 743 86 GLU HA H 4.42 0.05 1 744 86 GLU HB2 H 2.33 0.05 2 745 86 GLU HB3 H 2.00 0.05 2 746 86 GLU CA C 52.70 0.3 1 747 86 GLU CB C 28.94 0.3 1 748 86 GLU N N 116.48 0.3 1 749 87 PRO HA H 4.86 0.05 1 750 87 PRO HB2 H 2.01 0.05 1 751 87 PRO HB3 H 2.01 0.05 1 752 87 PRO C C 176.13 0.3 1 753 87 PRO CA C 61.21 0.3 1 754 87 PRO CB C 32.97 0.3 1 755 88 SER H H 8.72 0.05 1 756 88 SER HA H 4.76 0.05 1 757 88 SER HB2 H 3.95 0.05 1 758 88 SER HB3 H 3.95 0.05 1 759 88 SER C C 174.94 0.3 1 760 88 SER CA C 59.28 0.3 1 761 88 SER CB C 65.84 0.3 1 762 88 SER N N 115.50 0.3 1 763 89 ASN H H 10.55 0.05 1 764 89 ASN HA H 4.48 0.05 1 765 89 ASN CA C 53.26 0.3 1 766 89 ASN CB C 35.77 0.3 1 767 89 ASN N N 129.24 0.3 1 768 90 PRO HA H 3.97 0.05 1 769 90 PRO HB2 H 1.94 0.05 1 770 90 PRO HB3 H 1.94 0.05 1 771 90 PRO C C 177.05 0.3 1 772 90 PRO CA C 63.88 0.3 1 773 90 PRO CB C 30.18 0.3 1 774 91 GLN H H 8.09 0.05 1 775 91 GLN HA H 3.47 0.05 1 776 91 GLN HB2 H 1.60 0.05 1 777 91 GLN HB3 H 1.60 0.05 1 778 91 GLN C C 175.55 0.3 1 779 91 GLN CA C 58.39 0.3 1 780 91 GLN CB C 28.67 0.3 1 781 91 GLN N N 120.08 0.3 1 782 92 SER H H 7.42 0.05 1 783 92 SER HA H 4.30 0.05 1 784 92 SER HB2 H 4.48 0.05 2 785 92 SER HB3 H 4.14 0.05 2 786 92 SER C C 175.11 0.3 1 787 92 SER CA C 57.93 0.3 1 788 92 SER CB C 63.45 0.3 1 789 92 SER N N 108.59 0.3 1 790 93 TRP H H 7.79 0.05 1 791 93 TRP HA H 4.78 0.05 1 792 93 TRP HB2 H 3.33 0.05 2 793 93 TRP HB3 H 3.23 0.05 2 794 93 TRP HD1 H 7.60 0.05 1 795 93 TRP HE1 H 10.15 0.05 1 796 93 TRP HE3 H 7.16 0.05 1 797 93 TRP HZ2 H 7.57 0.05 1 798 93 TRP HZ3 H 7.35 0.05 1 799 93 TRP HH2 H 7.35 0.05 1 800 93 TRP C C 177.00 0.3 1 801 93 TRP CA C 56.33 0.3 1 802 93 TRP CB C 29.48 0.3 1 803 93 TRP CZ2 C 115.00 0.3 1 804 93 TRP CZ3 C 124.69 0.3 1 805 93 TRP CH2 C 124.32 0.3 1 806 93 TRP N N 123.55 0.3 1 807 93 TRP NE1 N 127.74 0.3 1 808 94 GLN H H 7.98 0.05 1 809 94 GLN HA H 4.54 0.05 1 810 94 GLN HB2 H 2.03 0.05 2 811 94 GLN HB3 H 1.85 0.05 2 812 94 GLN HG2 H 2.56 0.05 2 813 94 GLN HG3 H 2.25 0.05 2 814 94 GLN C C 175.20 0.3 1 815 94 GLN CA C 56.80 0.3 1 816 94 GLN CB C 27.73 0.3 1 817 94 GLN N N 119.94 0.3 1 818 95 LEU H H 9.55 0.05 1 819 95 LEU HA H 5.20 0.05 1 820 95 LEU HB2 H 1.82 0.05 1 821 95 LEU HB3 H 1.82 0.05 1 822 95 LEU HG H 1.68 0.05 1 823 95 LEU C C 174.14 0.3 1 824 95 LEU CA C 53.40 0.3 1 825 95 LEU CB C 46.14 0.3 1 826 95 LEU N N 126.89 0.3 1 827 96 CYS H H 9.09 0.05 1 828 96 CYS HA H 4.81 0.05 1 829 96 CYS HB2 H 2.61 0.05 2 830 96 CYS HB3 H 2.38 0.05 2 831 96 CYS C C 171.98 0.3 1 832 96 CYS CA C 57.22 0.3 1 833 96 CYS CB C 47.25 0.3 1 834 96 CYS N N 120.70 0.3 1 835 97 VAL H H 7.68 0.05 1 836 97 VAL HA H 4.90 0.05 1 837 97 VAL HB H 1.61 0.05 1 838 97 VAL HG1 H 0.39 0.05 2 839 97 VAL HG2 H 0.19 0.05 2 840 97 VAL C C 172.39 0.3 1 841 97 VAL CA C 61.77 0.3 1 842 97 VAL CB C 26.73 0.3 1 843 97 VAL CG1 C 23.34 0.3 2 844 97 VAL CG2 C 23.01 0.3 2 845 97 VAL N N 121.43 0.3 1 846 98 GLN H H 8.78 0.05 1 847 98 GLN HA H 5.86 0.05 1 848 98 GLN HB2 H 2.10 0.05 1 849 98 GLN HB3 H 2.10 0.05 1 850 98 GLN HG2 H 2.34 0.05 1 851 98 GLN HG3 H 2.34 0.05 1 852 98 GLN C C 176.85 0.3 1 853 98 GLN CA C 51.64 0.3 1 854 98 GLN CB C 30.49 0.3 1 855 98 GLN N N 120.60 0.3 1 856 99 ILE H H 9.75 0.05 1 857 99 ILE HA H 3.89 0.05 1 858 99 ILE HB H 1.82 0.05 1 859 99 ILE HG12 H 1.47 0.05 2 860 99 ILE HG13 H 0.56 0.05 2 861 99 ILE HG2 H 0.99 0.05 1 862 99 ILE HD1 H 0.77 0.05 1 863 99 ILE C C 174.71 0.3 1 864 99 ILE CA C 63.49 0.3 1 865 99 ILE CB C 39.53 0.3 1 866 99 ILE N N 120.94 0.3 1 867 100 TRP H H 9.02 0.05 1 868 100 TRP HA H 5.17 0.05 1 869 100 TRP HB2 H 3.72 0.05 2 870 100 TRP HB3 H 3.11 0.05 2 871 100 TRP HE1 H 10.09 0.05 1 872 100 TRP HE3 H 7.85 0.05 1 873 100 TRP HZ2 H 7.49 0.05 1 874 100 TRP HZ3 H 7.59 0.05 1 875 100 TRP HH2 H 7.41 0.05 1 876 100 TRP C C 178.00 0.3 1 877 100 TRP CA C 52.66 0.3 1 878 100 TRP CB C 31.67 0.3 1 879 100 TRP CE3 C 120.86 0.3 1 880 100 TRP CZ2 C 114.19 0.3 1 881 100 TRP CH2 C 125.20 0.3 1 882 100 TRP N N 128.30 0.3 1 883 100 TRP NE1 N 128.04 0.3 1 884 101 SER H H 10.46 0.05 1 885 101 SER HA H 4.37 0.05 1 886 101 SER HB2 H 3.68 0.05 1 887 101 SER HB3 H 3.68 0.05 1 888 101 SER C C 174.96 0.3 1 889 101 SER CA C 60.81 0.3 1 890 101 SER CB C 63.41 0.3 1 891 101 SER N N 127.28 0.3 1 892 102 LYS H H 5.68 0.05 1 893 102 LYS HA H 3.42 0.05 1 894 102 LYS HB2 H 0.49 0.05 1 895 102 LYS HB3 H 0.49 0.05 1 896 102 LYS HG2 H 0.43 0.05 2 897 102 LYS HG3 H -0.33 0.05 2 898 102 LYS HD2 H 1.09 0.05 2 899 102 LYS HD3 H 0.86 0.05 2 900 102 LYS HE2 H 2.65 0.05 1 901 102 LYS HE3 H 2.65 0.05 1 902 102 LYS C C 175.64 0.3 1 903 102 LYS CA C 58.56 0.3 1 904 102 LYS CB C 30.97 0.3 1 905 102 LYS CG C 23.53 0.3 1 906 102 LYS CD C 28.71 0.3 1 907 102 LYS CE C 41.57 0.3 1 908 102 LYS N N 122.30 0.3 1 909 103 TYR H H 5.99 0.05 1 910 103 TYR HA H 4.57 0.05 1 911 103 TYR HB2 H 3.24 0.05 2 912 103 TYR HB3 H 2.55 0.05 2 913 103 TYR HD1 H 6.97 0.05 1 914 103 TYR HD2 H 6.97 0.05 1 915 103 TYR C C 174.49 0.3 1 916 103 TYR CA C 57.14 0.3 1 917 103 TYR CB C 41.66 0.3 1 918 103 TYR N N 109.87 0.3 1 919 104 ASN H H 9.14 0.05 1 920 104 ASN HA H 4.04 0.05 1 921 104 ASN HB2 H 3.29 0.05 2 922 104 ASN HB3 H 2.38 0.05 2 923 104 ASN C C 172.81 0.3 1 924 104 ASN CA C 54.44 0.3 1 925 104 ASN CB C 38.52 0.3 1 926 104 ASN N N 121.05 0.3 1 927 105 LEU H H 6.97 0.05 1 928 105 LEU HA H 4.60 0.05 1 929 105 LEU HB2 H 1.75 0.05 2 930 105 LEU HB3 H 1.68 0.05 2 931 105 LEU HD1 H 0.99 0.05 2 932 105 LEU HD2 H 0.85 0.05 2 933 105 LEU C C 176.74 0.3 1 934 105 LEU CA C 52.81 0.3 1 935 105 LEU CB C 47.02 0.3 1 936 105 LEU CD1 C 20.85 0.3 2 937 105 LEU CD2 C 26.55 0.3 2 938 105 LEU N N 113.82 0.3 1 939 106 LEU H H 9.11 0.05 1 940 106 LEU HA H 5.46 0.05 1 941 106 LEU HB2 H 0.56 0.05 1 942 106 LEU HB3 H 0.56 0.05 1 943 106 LEU HD1 H 0.11 0.05 2 944 106 LEU HD2 H 0.52 0.05 2 945 106 LEU C C 180.08 0.3 1 946 106 LEU CA C 54.81 0.3 1 947 106 LEU CB C 40.82 0.3 1 948 106 LEU CD1 C 25.79 0.3 2 949 106 LEU CD2 C 22.34 0.3 2 950 106 LEU N N 116.38 0.3 1 951 107 ASP H H 9.02 0.05 1 952 107 ASP HA H 5.00 0.05 1 953 107 ASP HB2 H 3.29 0.05 2 954 107 ASP HB3 H 2.32 0.05 2 955 107 ASP C C 173.33 0.3 1 956 107 ASP CA C 54.81 0.3 1 957 107 ASP CB C 47.20 0.3 1 958 107 ASP N N 120.72 0.3 1 959 108 ASP H H 9.33 0.05 1 960 108 ASP HA H 5.04 0.05 1 961 108 ASP HB2 H 2.71 0.05 1 962 108 ASP HB3 H 2.71 0.05 1 963 108 ASP C C 174.65 0.3 1 964 108 ASP CA C 52.76 0.3 1 965 108 ASP CB C 41.33 0.3 1 966 108 ASP N N 125.61 0.3 1 967 109 VAL H H 9.43 0.05 1 968 109 VAL HA H 4.64 0.05 1 969 109 VAL HB H 2.17 0.05 1 970 109 VAL HG1 H 0.91 0.05 2 971 109 VAL HG2 H 0.77 0.05 2 972 109 VAL C C 174.70 0.3 1 973 109 VAL CA C 59.64 0.3 1 974 109 VAL CB C 37.12 0.3 1 975 109 VAL CG1 C 19.72 0.3 2 976 109 VAL CG2 C 22.40 0.3 2 977 109 VAL N N 121.44 0.3 1 978 110 GLY H H 8.45 0.05 1 979 110 GLY HA2 H 4.71 0.05 2 980 110 GLY HA3 H 4.05 0.05 2 981 110 GLY C C 176.32 0.3 1 982 110 GLY CA C 45.72 0.3 1 983 110 GLY N N 106.38 0.3 1 984 111 CYS H H 8.61 0.05 1 985 111 CYS HA H 4.59 0.05 1 986 111 CYS HB2 H 3.17 0.05 2 987 111 CYS HB3 H 3.03 0.05 2 988 111 CYS C C 174.96 0.3 1 989 111 CYS CA C 59.12 0.3 1 990 111 CYS CB C 47.08 0.3 1 991 111 CYS N N 119.63 0.3 1 992 112 GLY H H 7.96 0.05 1 993 112 GLY HA2 H 4.36 0.05 2 994 112 GLY HA3 H 3.87 0.05 2 995 112 GLY C C 174.67 0.3 1 996 112 GLY CA C 45.39 0.3 1 997 112 GLY N N 111.67 0.3 1 998 113 GLY H H 7.70 0.05 1 999 113 GLY HA2 H 4.48 0.05 2 1000 113 GLY HA3 H 4.15 0.05 2 1001 113 GLY C C 171.49 0.3 1 1002 113 GLY CA C 44.52 0.3 1 1003 113 GLY N N 107.78 0.3 1 1004 114 ALA H H 7.96 0.05 1 1005 114 ALA HA H 4.43 0.05 1 1006 114 ALA HB H 1.21 0.05 1 1007 114 ALA C C 177.27 0.3 1 1008 114 ALA CA C 51.41 0.3 1 1009 114 ALA CB C 18.52 0.3 1 1010 114 ALA N N 121.69 0.3 1 1011 115 ARG H H 8.51 0.05 1 1012 115 ARG HA H 4.40 0.05 1 1013 115 ARG HB2 H 0.29 0.05 1 1014 115 ARG HB3 H 0.29 0.05 1 1015 115 ARG C C 173.94 0.3 1 1016 115 ARG CA C 54.76 0.3 1 1017 115 ARG CB C 31.42 0.3 1 1018 115 ARG N N 122.40 0.3 1 1019 116 ARG H H 6.78 0.05 1 1020 116 ARG HA H 5.04 0.05 1 1021 116 ARG HB2 H 0.58 0.05 1 1022 116 ARG HB3 H 0.58 0.05 1 1023 116 ARG HG2 H 0.28 0.05 1 1024 116 ARG HG3 H 0.28 0.05 1 1025 116 ARG C C 174.93 0.3 1 1026 116 ARG CA C 56.63 0.3 1 1027 116 ARG CB C 31.46 0.3 1 1028 116 ARG N N 118.44 0.3 1 1029 117 VAL H H 7.52 0.05 1 1030 117 VAL HA H 4.67 0.05 1 1031 117 VAL HB H 1.89 0.05 1 1032 117 VAL HG1 H 1.17 0.05 1 1033 117 VAL HG2 H 1.17 0.05 1 1034 117 VAL C C 173.59 0.3 1 1035 117 VAL CA C 63.74 0.3 1 1036 117 VAL CB C 36.74 0.3 1 1037 117 VAL CG1 C 23.30 0.3 2 1038 117 VAL CG2 C 21.55 0.3 2 1039 117 VAL N N 115.95 0.3 1 1040 118 ILE H H 7.15 0.05 1 1041 118 ILE HA H 5.34 0.05 1 1042 118 ILE HB H 1.78 0.05 1 1043 118 ILE HG12 H 1.97 0.05 2 1044 118 ILE HG13 H 0.91 0.05 2 1045 118 ILE HG2 H 0.26 0.05 1 1046 118 ILE HD1 H 0.58 0.05 1 1047 118 ILE C C 176.54 0.3 1 1048 118 ILE CA C 59.54 0.3 1 1049 118 ILE CB C 40.11 0.3 1 1050 118 ILE N N 123.67 0.3 1 1051 119 CYS H H 9.50 0.05 1 1052 119 CYS HA H 5.80 0.05 1 1053 119 CYS HB2 H 3.17 0.05 2 1054 119 CYS HB3 H 2.64 0.05 2 1055 119 CYS C C 173.87 0.3 1 1056 119 CYS CA C 51.16 0.3 1 1057 119 CYS CB C 42.11 0.3 1 1058 119 CYS N N 123.14 0.3 1 1059 120 GLU H H 10.20 0.05 1 1060 120 GLU HA H 5.84 0.05 1 1061 120 GLU HB2 H 1.93 0.05 1 1062 120 GLU HB3 H 1.93 0.05 1 1063 120 GLU HG2 H 1.83 0.05 1 1064 120 GLU HG3 H 1.83 0.05 1 1065 120 GLU C C 175.20 0.3 1 1066 120 GLU CA C 53.56 0.3 1 1067 120 GLU CB C 36.34 0.3 1 1068 120 GLU N N 119.12 0.3 1 1069 121 LYS H H 8.82 0.05 1 1070 121 LYS HA H 4.67 0.05 1 1071 121 LYS HB2 H 1.91 0.05 1 1072 121 LYS HB3 H 1.91 0.05 1 1073 121 LYS HG2 H 1.16 0.05 1 1074 121 LYS HG3 H 1.16 0.05 1 1075 121 LYS HD2 H 1.69 0.05 2 1076 121 LYS HD3 H 1.42 0.05 2 1077 121 LYS HE2 H 3.03 0.05 1 1078 121 LYS HE3 H 3.03 0.05 1 1079 121 LYS C C 175.14 0.3 1 1080 121 LYS CA C 56.93 0.3 1 1081 121 LYS CB C 37.26 0.3 1 1082 121 LYS CE C 42.01 0.3 1 1083 121 LYS N N 120.70 0.3 1 1084 122 GLU H H 9.06 0.05 1 1085 122 GLU HA H 4.00 0.05 1 1086 122 GLU HB2 H 2.15 0.05 2 1087 122 GLU HB3 H 1.96 0.05 2 1088 122 GLU C C 175.87 0.3 1 1089 122 GLU CA C 56.79 0.3 1 1090 122 GLU CB C 29.36 0.3 1 1091 122 GLU N N 128.97 0.3 1 1092 123 LEU H H 8.12 0.05 1 1093 123 LEU HA H 4.45 0.05 1 1094 123 LEU HB2 H 1.43 0.05 1 1095 123 LEU HB3 H 1.43 0.05 1 1096 123 LEU C C 176.23 0.3 1 1097 123 LEU CA C 54.25 0.3 1 1098 123 LEU CB C 41.36 0.3 1 1099 123 LEU N N 125.28 0.3 1 1100 124 ASP H H 7.93 0.05 1 1101 124 ASP HA H 4.63 0.05 1 1102 124 ASP HB2 H 2.65 0.05 1 1103 124 ASP HB3 H 2.65 0.05 1 1104 124 ASP C C 174.81 0.3 1 1105 124 ASP CA C 53.87 0.3 1 1106 124 ASP CB C 41.13 0.3 1 1107 124 ASP N N 120.81 0.3 1 1108 125 ASP H H 7.87 0.05 1 1109 125 ASP HA H 4.41 0.05 1 1110 125 ASP HB2 H 2.64 0.05 1 1111 125 ASP HB3 H 2.64 0.05 1 1112 125 ASP CA C 54.90 0.3 1 1113 125 ASP CB C 41.42 0.3 1 1114 125 ASP N N 125.48 0.3 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Poget SF, Legge GB, Proctor MR, Butler PJ, Bycroft M, Williams RL. Protein Structure, The structure of a tunicate C-type lectin from Polyandrocarpa misakiensis complexed with D -galactose. J Mol Biol. 1999 Jul 23;290(4):867-79. PMID: 10398588; UI: 99329135 ; save_