data_5275 #Corrected using PDB structure: 1KRIA # #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 # 38 L HA 5.03 4.28 # 45 G HA 4.42 3.60 # 58 L HA 5.55 4.83 # 60 T HA 5.54 4.80 # 69 S HA 4.73 3.73 # 76 L HA 4.78 4.05 # 95 F HA 5.49 4.72 #103 Q HA 4.20 3.26 #104 N HA 4.92 4.14 #109 Q HA 5.37 4.36 #111 G HA 4.88 3.84 #112 P HA 5.40 4.68 #116 T HA 4.98 4.20 #119 L HA 5.43 4.46 #122 V HA 5.84 5.03 #127 G HA 3.58 2.73 #129 I HA 5.13 3.90 #135 E HA 5.66 4.65 #136 T HA 4.64 3.91 #141 T HA 5.06 4.32 #148 N HA 3.98 4.82 #150 D HA 3.18 3.97 #152 V HA 3.59 4.36 #162 I HA 5.77 4.95 #164 P HA 4.03 4.93 #174 Y HA 4.73 3.79 #178 G HA 4.12 3.21 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 64 E CB 25.43 30.52 #171 C CB 25.99 31.45 #177 N CB 42.38 37.30 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #105 G C 172.04 178.89 #107 Y C 177.79 171.46 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted #106 S N 112.32 124.04 #118 K N 109.81 123.84 #131 T N 108.53 118.62 #141 T N 107.16 118.13 #147 T N 125.66 109.27 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 53 N H 9.03 6.60 # 64 E H 10.71 8.71 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.03 0.25 0.25 -0.05 -0.75 -0.25 # #bmr5275.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5275.str file): #HA CA CB CO N HN #N/A +0.25 +0.25 -0.05 -0.75 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.15 +/-0.18 +/-0.13 +/-0.40 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.703 0.954 0.993 0.570 0.709 0.597 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.169 0.939 1.081 0.802 2.406 0.417 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The rhesus rotavirus sialic acid binding domain without ligand ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dormitzer P. R. . 2 Sun Z.-Y. J. . 3 Wagner G. . . 4 Harrison S. C. . stop_ _BMRB_accession_number 5275 _BMRB_flat_file_name bmr5275.str _Entry_type new _Submission_date 2002-02-06 _Accession_date 2002-02-06 _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' 856 '15N chemical shifts' 168 '13C chemical shifts' 573 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The rhesus rotavirus VP4 sialic acid binding domain has a galectin fold with a novel carbohydrate binding site ; _Citation_status published _Citation_type journal _PubMed_ID 11867517 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dormitzer P. R. . 2 Sun Z.-Y. J. . 3 Wagner G. . . 4 Harrison S. C. . stop_ _Journal_abbreviation "EMBO J." _Journal_volume 21 _Page_first 885 _Page_last 897 _Year 2002 loop_ _Keyword "rotavirus" "VP4" "VP8*" "spike protein" "outer capsid" "sialic acid" "hemagglutinin" "cell attachment" "neutralization antigen" "lectin" "galectin fold" stop_ save_ ################################## # Molecular system description # ################################## save_system_VP8_core _Saveframe_category molecular_system _Mol_system_name "sialic acid binding domain of rhesus rotavirus VP4" _Abbreviation_common "VP8* core" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "sialic acid binding domain of rhesus rotavirus VP4" $RRV_VP4 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function "sialic acid binding protein" "viral cell-attachment protein" "lectin" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1KRI ? . PDB 1KQR . "This crystal structure of the rhesus rotavirus sialic acid binding domain is in complex with 2-O-methyl-alpha-D-N-acetyl neuraminic acid. The crystallized protein includes residues E62 to L224, while the protein studied by NMR includes residues A46 to R231. In both the NMR and crystal structures, residues L65 to L224 are found to be ordered and are reported." stop_ save_ ######################## # Monomeric polymers # ######################## save_RRV_VP4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "rotavirus VP4" _Name_variant . _Abbreviation_common "RRV VP4" _Molecular_mass 20876 _Mol_thiol_state 'all free' _Details ; The fragment studied by NMR is an E. coli-expressed fragment equivalent to a chymotrypsin and trypsin-resistant core of full length rhesus rotavirus VP4. ; ############################## # Polymer residue sequence # ############################## _Sequence_citation_label $ref_1 ############################## # Polymer residue sequence # ############################## _Residue_count 186 _Mol_residue_sequence ; APVNWGPGETNDSTTVEPVL DGPYQPTTFNPPVDYWMLLA PTAAGVVVEGTNNTDRWLAT ILVEPNVTSETRSYTLFGTQ EQITIANASQTQWKFIDVVK TTQNGSYSQYGPLQSTPKLY AVMKHNGKIYTYNGETPNVT TKYYSTTNYDSVNMTAFCDF YIIPREEESTCTEYINNGLP PIQNTR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 46 ALA 2 47 PRO 3 48 VAL 4 49 ASN 5 50 TRP 6 51 GLY 7 52 PRO 8 53 GLY 9 54 GLU 10 55 THR 11 56 ASN 12 57 ASP 13 58 SER 14 59 THR 15 60 THR 16 61 VAL 17 62 GLU 18 63 PRO 19 64 VAL 20 65 LEU 21 66 ASP 22 67 GLY 23 68 PRO 24 69 TYR 25 70 GLN 26 71 PRO 27 72 THR 28 73 THR 29 74 PHE 30 75 ASN 31 76 PRO 32 77 PRO 33 78 VAL 34 79 ASP 35 80 TYR 36 81 TRP 37 82 MET 38 83 LEU 39 84 LEU 40 85 ALA 41 86 PRO 42 87 THR 43 88 ALA 44 89 ALA 45 90 GLY 46 91 VAL 47 92 VAL 48 93 VAL 49 94 GLU 50 95 GLY 51 96 THR 52 97 ASN 53 98 ASN 54 99 THR 55 100 ASP 56 101 ARG 57 102 TRP 58 103 LEU 59 104 ALA 60 105 THR 61 106 ILE 62 107 LEU 63 108 VAL 64 109 GLU 65 110 PRO 66 111 ASN 67 112 VAL 68 113 THR 69 114 SER 70 115 GLU 71 116 THR 72 117 ARG 73 118 SER 74 119 TYR 75 120 THR 76 121 LEU 77 122 PHE 78 123 GLY 79 124 THR 80 125 GLN 81 126 GLU 82 127 GLN 83 128 ILE 84 129 THR 85 130 ILE 86 131 ALA 87 132 ASN 88 133 ALA 89 134 SER 90 135 GLN 91 136 THR 92 137 GLN 93 138 TRP 94 139 LYS 95 140 PHE 96 141 ILE 97 142 ASP 98 143 VAL 99 144 VAL 100 145 LYS 101 146 THR 102 147 THR 103 148 GLN 104 149 ASN 105 150 GLY 106 151 SER 107 152 TYR 108 153 SER 109 154 GLN 110 155 TYR 111 156 GLY 112 157 PRO 113 158 LEU 114 159 GLN 115 160 SER 116 161 THR 117 162 PRO 118 163 LYS 119 164 LEU 120 165 TYR 121 166 ALA 122 167 VAL 123 168 MET 124 169 LYS 125 170 HIS 126 171 ASN 127 172 GLY 128 173 LYS 129 174 ILE 130 175 TYR 131 176 THR 132 177 TYR 133 178 ASN 134 179 GLY 135 180 GLU 136 181 THR 137 182 PRO 138 183 ASN 139 184 VAL 140 185 THR 141 186 THR 142 187 LYS 143 188 TYR 144 189 TYR 145 190 SER 146 191 THR 147 192 THR 148 193 ASN 149 194 TYR 150 195 ASP 151 196 SER 152 197 VAL 153 198 ASN 154 199 MET 155 200 THR 156 201 ALA 157 202 PHE 158 203 CYS 159 204 ASP 160 205 PHE 161 206 TYR 162 207 ILE 163 208 ILE 164 209 PRO 165 210 ARG 166 211 GLU 167 212 GLU 168 213 GLU 169 214 SER 170 215 THR 171 216 CYS 172 217 THR 173 218 GLU 174 219 TYR 175 220 ILE 176 221 ASN 177 222 ASN 178 223 GLY 179 224 LEU 180 225 PRO 181 226 PRO 182 227 ILE 183 228 GLN 184 229 ASN 185 230 THR 186 231 ARG 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 1KQR "A Chain A, Crystal Structure Of The RhesusRotavirus Vp4 Sialic Acid Binding Domain In Complex With2-O-Methyl-Alpha-D-N-Acetyl Neuraminic Acid" 103.91 179 100 100 1e-93 PDB 1KRI "A Chain A, Nmr Solution Structures Of TheRhesus Rotavirus Vp4 Sialic Acid Binding Domain WithoutLigand" 100.00 186 100 100 1e-108 GenBank AAK52093.1 "VP4 [Rhesus rotavirus]" 23.97 776 100 100 1e-108 GenBank AAA47345.1 "outer capsid protein VP3" 23.97 776 99 99 1e-107 PIR VPXRRH "outer layer protein VP3 - rhesus rotavirus" 23.97 776 99 99 1e-107 SWISS-PROT P12473 "VP4_ROTRH Outer capsid protein VP4(Hemagglutinin) (Outer layer protein VP4) [Contains:Outer capsid proteins VP5 and VP8]" 23.97 776 99 99 1e-107 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $RRV_VP4 "rhesus rotavirus" 10969 Viruses . Rhesus rotavirus "gene segment 4" stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $RRV_VP4 'recombinant technology' "E. coli" Escherichia coli "BL 21" plasmid pGEX-VP8(46-231) ; The studied molecule was expressed as a fusion protein with glutathione-S-transferase, from which it was cleaved by digestion with trypsin. ; 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 $RRV_VP4 1 mM [U-15N] NaPO4 20 mM . NaCl 10 mM . "Na azide" 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 1 mM "[U-15N; U-13C; U-2H]" NaPO4 20 mM . NaCl 10 mM . "Na azide" 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 0.1 mM "[U-15N]-Ile" NaPO4 20 mM . NaCl 10 mM . "Na azide" 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 0.1 mM "[U-15N]-Leu" NaPO4 20 mM . NaCl 10 mM . "Na azide" 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 0.1 mM "[U-15N]-Phe" NaPO4 20 mM . NaCl 10 mM . "Na azide" 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3_4 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 0.1 mM "[U-15N]-Tyr" NaPO4 20 mM . NaCl 10 mM . "Na azide" 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_3_5 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 0.1 mM "[U-15N]-Val" NaPO4 20 mM . NaCl 10 mM . "Na azide" 0.02 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 1 mM "[U-15N; U-13C]" NaPO4 20 mM . NaCl 10 mM . "Na azide" 0.02 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRV_VP4 1 mM "[U-13C]" NaPO4 20 mM . NaCl 10 mM . "Na azide" 0.02 % . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_PROSA _Saveframe_category software _Name PROSA _Version 3.7 loop_ _Task processing stop_ _Citation_label $ref_2 save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task "data analysis" stop_ _Citation_label $ref_3 save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task "data analysis" stop_ _Citation_label $ref_4 save_ save_TALOS _Saveframe_category software _Name TALOS loop_ _Task "data analysis" stop_ _Citation_label $ref_5 save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task "structure solution" stop_ _Citation_label $ref_6 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; HSQC HNCA HN(CO)CA HNCACB HN(CO)CACB HNCO HN(CA)CO HCCCONH HSQC HNHA HNHB 3D 15N-separated TOCHSQC HCCH-TOCSY 13C HSQC 2D D2O-TOCSY 3D 13C-separated NOESY 3D 15N-separated NOEHSQC 2D D2O-NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0,2 n/a temperature 298 1 K 'ionic strength' 0.030 . M pressure 1 . atm 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 DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "sialic acid binding domain of rhesus rotavirus VP4" 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 20 LEU N N 122.60 0.000 1 2 20 LEU H H 8.01 0.000 1 3 20 LEU CA C 54.33 0.000 1 4 20 LEU HA H 4.64 0.000 1 5 20 LEU CB C 43.38 0.000 1 6 20 LEU HB2 H 1.52 0.000 2 7 20 LEU HB3 H 1.72 0.000 2 8 20 LEU CG C 27.19 0.000 1 9 20 LEU HG H 1.48 0.000 1 10 20 LEU HD1 H 0.61 0.000 1 11 20 LEU HD2 H 0.52 0.000 1 12 20 LEU CD1 C 24.44 0.000 1 13 20 LEU CD2 C 24.78 0.000 1 14 20 LEU C C 175.39 0.000 1 15 21 ASP N N 125.66 0.000 1 16 21 ASP H H 8.90 0.000 1 17 21 ASP CA C 53.67 0.000 1 18 21 ASP HA H 5.01 0.000 1 19 21 ASP CB C 41.64 0.000 1 20 21 ASP HB2 H 3.69 0.000 2 21 21 ASP HB3 H 2.83 0.000 2 22 21 ASP C C 174.66 0.000 1 24 22 GLY H H 7.86 0.000 1 25 22 GLY CA C 44.61 0.000 1 26 22 GLY HA2 H 4.35 0.000 2 27 22 GLY HA3 H 2.63 0.000 2 28 23 PRO CA C 61.24 0.000 1 29 23 PRO HA H 3.39 0.000 1 30 23 PRO CB C 33.91 0.000 1 31 23 PRO HB2 H 1.61 0.000 2 32 23 PRO HB3 H 1.48 0.000 2 33 23 PRO C C 175.32 0.000 1 34 24 TYR N N 123.18 0.000 1 35 24 TYR H H 9.26 0.000 1 36 24 TYR CA C 56.90 0.000 1 37 24 TYR HA H 4.10 0.000 1 38 24 TYR CB C 39.17 0.000 1 39 24 TYR HB2 H 2.17 0.000 2 40 24 TYR HB3 H 0.47 0.000 2 41 24 TYR HE1 H 6.62 0.000 1 42 24 TYR HE2 H 6.62 0.000 1 43 24 TYR HD1 H 6.78 0.000 1 44 24 TYR HD2 H 6.78 0.000 1 45 24 TYR C C 174.15 0.000 1 46 25 GLN N N 117.50 0.000 1 47 25 GLN H H 7.67 0.000 1 48 25 GLN CA C 54.20 0.000 1 49 25 GLN HA H 4.61 0.000 1 50 25 GLN CB C 28.16 0.000 1 51 25 GLN HB2 H 1.88 0.000 2 52 25 GLN HB3 H 2.13 0.000 2 53 25 GLN CG C 34.43 0.000 1 54 25 GLN HG2 H 2.44 0.000 1 55 25 GLN HG3 H 2.44 0.000 1 56 25 GLN NE2 N 113.35 0.000 1 57 25 GLN HE21 H 6.76 0.000 2 58 25 GLN HE22 H 7.67 0.000 2 59 25 GLN C C 173.34 0.000 1 60 26 PRO CA C 64.76 0.000 1 61 26 PRO HA H 4.06 0.000 1 63 26 PRO HB2 H 2.39 0.000 2 64 26 PRO HG2 H 2.10 0.000 2 65 26 PRO HG3 H 1.89 0.000 2 66 26 PRO HD2 H 3.59 0.000 2 67 26 PRO C C 176.06 0.000 1 68 27 THR N N 114.78 0.000 1 69 27 THR H H 7.42 0.000 1 70 27 THR CA C 60.65 0.000 1 71 27 THR HA H 4.63 0.000 1 72 27 THR CB C 68.20 0.000 1 73 27 THR HB H 4.43 0.000 1 74 27 THR HG2 H 1.05 0.000 1 75 27 THR CG2 C 22.37 0.000 1 76 27 THR C C 172.40 0.000 1 77 28 THR N N 119.15 0.000 1 78 28 THR H H 8.04 0.000 1 79 28 THR CA C 62.22 0.000 1 80 28 THR HA H 5.50 0.000 1 81 28 THR CB C 70.61 0.000 1 82 28 THR HB H 3.96 0.000 1 83 28 THR HG2 H 1.23 0.000 1 84 28 THR CG2 C 20.65 0.000 1 85 28 THR C C 173.43 0.000 1 86 29 PHE N N 126.58 0.000 1 87 29 PHE H H 9.62 0.000 1 88 29 PHE CA C 55.48 0.000 1 89 29 PHE HA H 4.97 0.000 1 90 29 PHE CB C 40.17 0.000 1 91 29 PHE HB2 H 3.03 0.000 2 92 29 PHE HB3 H 3.31 0.000 2 93 29 PHE HD1 H 7.07 0.000 1 94 29 PHE HD2 H 7.07 0.000 1 95 29 PHE HE1 H 6.85 0.000 1 96 29 PHE HE2 H 6.85 0.000 1 97 29 PHE C C 171.30 0.000 1 98 30 ASN N N 120.47 0.000 1 99 30 ASN H H 8.52 0.000 1 100 30 ASN CA C 49.41 0.000 1 101 30 ASN HA H 4.42 0.000 1 102 30 ASN CB C 38.14 0.000 1 103 30 ASN HB2 H 2.56 0.000 2 104 30 ASN HB3 H 2.98 0.000 2 105 30 ASN ND2 N 106.55 0.000 1 106 30 ASN HD21 H 6.99 0.000 2 107 30 ASN HD22 H 6.09 0.000 2 108 30 ASN C C 174.76 0.000 1 109 31 PRO HD2 H 3.70 0.000 2 110 31 PRO HD3 H 3.45 0.000 2 111 32 PRO CA C 61.83 0.000 1 112 32 PRO CB C 31.68 0.000 1 113 32 PRO HB2 H 2.05 0.000 2 114 32 PRO HB3 H 2.31 0.000 2 115 32 PRO HG2 H 1.71 0.000 1 116 32 PRO HG3 H 1.71 0.000 1 117 32 PRO C C 176.36 0.000 1 118 33 VAL N N 115.87 0.000 1 119 33 VAL H H 8.38 0.000 1 120 33 VAL CA C 61.95 0.000 1 121 33 VAL HA H 4.42 0.000 1 122 33 VAL CB C 31.98 0.000 1 123 33 VAL HB H 2.42 0.000 1 124 33 VAL HG1 H 1.07 0.000 1 125 33 VAL HG2 H 1.05 0.000 1 126 33 VAL CG1 C 22.08 0.000 1 127 33 VAL CG2 C 19.25 0.000 1 128 33 VAL C C 176.15 0.000 1 129 34 ASP N N 113.69 0.000 1 130 34 ASP H H 9.49 0.000 1 131 34 ASP CA C 56.90 0.000 1 132 34 ASP HA H 4.07 0.000 1 133 34 ASP CB C 37.43 0.000 1 134 34 ASP HB2 H 2.94 0.000 2 135 34 ASP HB3 H 3.38 0.000 2 136 34 ASP C C 174.49 0.000 1 137 35 TYR N N 114.51 0.000 1 138 35 TYR H H 7.44 0.000 1 139 35 TYR CA C 57.70 0.000 1 140 35 TYR HA H 4.85 0.000 1 141 35 TYR CB C 41.70 0.000 1 142 35 TYR HB2 H 2.76 0.000 2 143 35 TYR HB3 H 2.79 0.000 2 144 35 TYR HE1 H 6.97 0.000 1 145 35 TYR HE2 H 6.97 0.000 1 146 35 TYR HD1 H 7.09 0.000 1 147 35 TYR HD2 H 7.09 0.000 1 148 35 TYR C C 174.73 0.000 1 149 36 TRP N N 123.51 0.000 1 150 36 TRP H H 9.96 0.000 1 151 36 TRP CA C 57.29 0.000 1 152 36 TRP HA H 4.71 0.000 1 153 36 TRP CB C 31.74 0.000 1 154 36 TRP HB2 H 3.07 0.000 2 155 36 TRP HB3 H 3.25 0.000 2 156 36 TRP NE1 N 127.80 0.000 1 157 36 TRP HD1 H 6.59 0.000 1 158 36 TRP HE3 H 7.25 0.000 1 159 36 TRP HE1 H 10.04 0.000 1 160 36 TRP HZ3 H 6.65 0.000 1 161 36 TRP HZ2 H 6.92 0.000 1 162 36 TRP HH2 H 6.34 0.000 1 163 36 TRP C C 175.51 0.000 1 164 37 MET N N 123.95 0.000 1 165 37 MET H H 9.61 0.000 1 166 37 MET CA C 54.30 0.000 1 167 37 MET HA H 5.58 0.000 1 168 37 MET CB C 34.01 0.000 1 169 37 MET HB2 H 2.35 0.000 2 170 37 MET HB3 H 2.40 0.000 2 171 37 MET CG C 36.83 0.000 1 172 37 MET HG3 H 1.65 0.000 2 173 37 MET C C 174.33 0.000 1 174 38 LEU N N 129.75 0.000 1 175 38 LEU H H 9.68 0.000 1 176 38 LEU CA C 54.59 0.000 1 177 38 LEU HA H 5.06 0.000 1 178 38 LEU CB C 43.91 0.000 1 179 38 LEU HB2 H 2.09 0.000 2 180 38 LEU HB3 H 2.37 0.000 2 181 38 LEU CG C 27.19 0.000 1 182 38 LEU HG H 1.49 0.000 1 183 38 LEU HD1 H 0.92 0.000 1 184 38 LEU HD2 H 0.85 0.000 1 185 38 LEU CD1 C 25.13 0.000 1 186 38 LEU C C 174.93 0.000 1 187 39 LEU N N 128.66 0.000 1 188 39 LEU H H 9.75 0.000 1 189 39 LEU CA C 55.82 0.000 1 190 39 LEU HA H 4.89 0.000 1 191 39 LEU CB C 43.66 0.000 1 192 39 LEU HB2 H 1.35 0.000 2 193 39 LEU HB3 H 1.72 0.000 2 194 39 LEU CG C 27.88 0.000 1 195 39 LEU HG H 1.85 0.000 1 196 39 LEU HD1 H 1.09 0.000 1 197 39 LEU HD2 H 1.13 0.000 1 198 39 LEU CD1 C 25.81 0.000 1 199 39 LEU CD2 C 25.81 0.000 1 200 39 LEU C C 174.16 0.000 1 201 40 ALA N N 122.83 0.000 1 202 40 ALA H H 8.38 0.000 1 203 40 ALA CA C 49.68 0.000 1 204 40 ALA HA H 5.41 0.000 1 205 40 ALA HB H 1.31 0.000 1 206 40 ALA CB C 19.79 0.000 1 207 40 ALA C C 173.87 0.000 1 208 41 PRO CA C 62.77 0.000 1 209 41 PRO HA H 4.69 0.000 1 210 41 PRO CB C 33.42 0.000 1 211 41 PRO HB2 H 2.00 0.000 1 212 41 PRO HB3 H 2.00 0.000 1 213 41 PRO HD2 H 3.46 0.000 1 214 41 PRO HD3 H 3.46 0.000 1 215 41 PRO C C 176.52 0.000 1 216 42 THR N N 107.91 0.000 1 217 42 THR H H 8.87 0.000 1 218 42 THR CA C 61.36 0.000 1 219 42 THR HA H 4.39 0.000 1 220 42 THR CB C 70.25 0.000 1 221 42 THR HB H 4.32 0.000 1 222 42 THR HG2 H 1.24 0.000 1 223 42 THR CG2 C 21.68 0.000 1 224 42 THR C C 174.68 0.000 1 225 43 ALA N N 125.60 0.000 1 226 43 ALA H H 7.99 0.000 1 227 43 ALA CA C 50.89 0.000 1 228 43 ALA HA H 4.78 0.000 1 229 43 ALA HB H 1.55 0.000 1 230 43 ALA CB C 22.25 0.000 1 231 43 ALA C C 175.41 0.000 1 232 44 ALA N N 120.55 0.000 1 233 44 ALA H H 8.84 0.000 1 234 44 ALA CA C 53.04 0.000 1 235 44 ALA HA H 4.05 0.000 1 236 44 ALA HB H 1.66 0.000 1 237 44 ALA CB C 19.28 0.000 1 238 44 ALA C C 176.93 0.000 1 239 45 GLY N N 107.16 0.000 1 240 45 GLY H H 8.54 0.000 1 241 45 GLY CA C 44.44 0.000 1 242 45 GLY HA2 H 3.99 0.000 2 243 45 GLY HA3 H 4.91 0.000 2 246 46 VAL H H 8.82 0.000 1 247 46 VAL CA C 63.94 0.000 1 248 46 VAL HA H 4.06 0.000 1 249 46 VAL CB C 31.78 0.000 1 250 46 VAL HB H 1.55 0.000 1 251 46 VAL HG1 H 0.74 0.000 1 252 46 VAL HG2 H 0.93 0.000 1 253 46 VAL CG1 C 21.34 0.000 1 254 46 VAL CG2 C 22.37 0.000 1 255 46 VAL C C 175.77 0.000 1 256 47 VAL N N 126.30 0.000 1 257 47 VAL H H 9.27 0.000 1 258 47 VAL CA C 64.30 0.000 1 259 47 VAL HA H 4.27 0.000 1 260 47 VAL CB C 34.86 0.000 1 261 47 VAL HB H 2.02 0.000 1 262 47 VAL HG1 H 0.92 0.000 1 263 47 VAL HG2 H 1.25 0.000 1 264 47 VAL CG1 C 22.71 0.000 1 265 47 VAL CG2 C 21.50 0.000 1 266 47 VAL C C 174.75 0.000 1 267 48 VAL N N 115.52 0.000 1 268 48 VAL H H 7.51 0.000 1 269 48 VAL CA C 58.30 0.000 1 270 48 VAL HA H 5.64 0.000 1 271 48 VAL CB C 33.94 0.000 1 272 48 VAL HB H 2.41 0.000 1 273 48 VAL HG1 H 0.95 0.000 1 274 48 VAL HG2 H 1.04 0.000 1 275 48 VAL CG1 C 18.58 0.000 1 276 48 VAL CG2 C 21.68 0.000 1 277 48 VAL C C 171.10 0.000 1 278 49 GLU N N 122.43 0.000 1 279 49 GLU H H 8.52 0.000 1 280 49 GLU CA C 54.57 0.000 1 281 49 GLU HA H 5.69 0.000 1 282 49 GLU CB C 32.95 0.000 1 283 49 GLU HB2 H 2.12 0.000 2 284 49 GLU HB3 H 1.82 0.000 2 285 49 GLU CG C 34.43 0.000 1 286 49 GLU HG2 H 2.00 0.000 2 287 49 GLU HG3 H 1.96 0.000 2 288 49 GLU C C 175.12 0.000 1 289 50 GLY N N 107.69 0.000 1 290 50 GLY H H 10.07 0.000 1 291 50 GLY CA C 47.05 0.000 1 292 50 GLY HA2 H 4.08 0.000 2 293 50 GLY HA3 H 5.25 0.000 2 294 50 GLY C C 171.09 0.000 1 295 51 THR N N 113.16 0.000 1 296 51 THR H H 8.12 0.000 1 297 51 THR CA C 58.31 0.000 1 298 51 THR HA H 5.07 0.000 1 299 51 THR HB H 3.77 0.000 1 300 51 THR CB C 70.23 0.000 1 301 51 THR HG2 H 1.02 0.000 1 302 51 THR CG2 C 16.52 0.000 1 303 51 THR C C 171.71 0.000 1 304 52 ASN N N 121.57 0.000 1 305 52 ASN H H 7.26 0.000 1 306 52 ASN CA C 51.86 0.000 1 307 52 ASN HA H 4.80 0.000 1 308 52 ASN CB C 38.45 0.000 1 309 52 ASN HB2 H 2.28 0.000 2 310 52 ASN HB3 H 3.34 0.000 2 311 52 ASN C C 175.93 0.000 1 312 53 ASN N N 114.78 0.000 1 313 53 ASN H H 9.28 0.000 1 314 53 ASN CA C 55.72 0.000 1 315 53 ASN HA H 3.77 0.000 1 316 53 ASN CB C 38.52 0.000 1 317 53 ASN HB2 H 2.92 0.000 2 318 53 ASN HB3 H 3.00 0.000 2 319 53 ASN ND2 N 114.17 0.000 1 320 53 ASN HD21 H 6.83 0.000 2 321 53 ASN HD22 H 7.54 0.000 2 322 53 ASN C C 173.63 0.000 1 323 54 THR N N 110.72 0.000 1 324 54 THR H H 7.56 0.000 1 325 54 THR CA C 63.10 0.000 1 326 54 THR HA H 4.56 0.000 1 327 54 THR CB C 70.49 0.000 1 328 54 THR HB H 3.71 0.000 1 329 54 THR HG2 H 1.05 0.000 1 330 54 THR CG2 C 20.99 0.000 1 331 54 THR C C 173.94 0.000 1 332 55 ASP N N 119.92 0.000 1 333 55 ASP H H 8.12 0.000 1 334 55 ASP CA C 53.57 0.000 1 335 55 ASP HA H 5.08 0.000 1 336 55 ASP CB C 41.47 0.000 1 337 55 ASP HB2 H 3.30 0.000 1 338 55 ASP HB3 H 3.30 0.000 1 339 55 ASP C C 175.11 0.000 1 340 56 ARG N N 116.90 0.000 1 341 56 ARG H H 7.44 0.000 1 342 56 ARG CA C 56.92 0.000 1 343 56 ARG HA H 4.68 0.000 1 344 56 ARG CB C 31.48 0.000 1 345 56 ARG HB2 H 1.40 0.000 2 346 56 ARG HB3 H 2.04 0.000 2 347 56 ARG HG2 H 1.66 0.000 1 348 56 ARG HG3 H 1.66 0.000 1 349 56 ARG HD2 H 3.09 0.000 2 350 56 ARG HD3 H 2.97 0.000 2 351 56 ARG NE N 117.44 0.000 1 352 56 ARG HE H 6.75 0.000 1 353 56 ARG C C 173.24 0.000 1 354 57 TRP N N 132.13 0.000 1 355 57 TRP H H 8.94 0.000 1 356 57 TRP CA C 59.23 0.000 1 357 57 TRP HA H 4.56 0.000 1 358 57 TRP CB C 32.97 0.000 1 359 57 TRP HB2 H 2.78 0.000 2 360 57 TRP HB3 H 3.27 0.000 2 361 57 TRP NE1 N 131.58 0.000 1 362 57 TRP HD1 H 6.67 0.000 1 363 57 TRP HE3 H 7.08 0.000 1 364 57 TRP HE1 H 10.21 0.000 1 365 57 TRP HZ3 H 6.17 0.000 1 366 57 TRP HZ2 H 7.19 0.000 1 367 57 TRP HH2 H 6.66 0.000 1 368 57 TRP C C 172.90 0.000 1 369 58 LEU N N 123.65 0.000 1 370 58 LEU H H 9.33 0.000 1 371 58 LEU CA C 53.64 0.000 1 372 58 LEU HA H 5.58 0.000 1 373 58 LEU CB C 45.83 0.000 1 374 58 LEU HB2 H 1.51 0.000 2 375 58 LEU HB3 H 1.65 0.000 2 376 58 LEU CG C 27.19 0.000 1 377 58 LEU HG H 1.14 0.000 1 378 58 LEU HD1 H 0.62 0.000 1 379 58 LEU HD2 H 0.69 0.000 1 380 58 LEU CD1 C 24.78 0.000 1 381 58 LEU CD2 C 25.47 0.000 1 382 58 LEU C C 173.54 0.000 1 383 59 ALA N N 127.40 0.000 1 384 59 ALA H H 9.65 0.000 1 385 59 ALA CA C 51.02 0.000 1 386 59 ALA HA H 5.50 0.000 1 387 59 ALA HB H 1.50 0.000 1 389 59 ALA C C 175.36 0.000 1 390 60 THR N N 116.41 0.000 1 391 60 THR H H 8.58 0.000 1 392 60 THR CA C 62.18 0.000 1 393 60 THR HA H 5.57 0.000 1 394 60 THR CB C 70.76 0.000 1 395 60 THR HB H 3.57 0.000 1 396 60 THR HG2 H 0.74 0.000 1 397 60 THR CG2 C 22.38 0.000 1 398 60 THR C C 173.69 0.000 1 399 61 ILE N N 125.66 0.000 1 400 61 ILE H H 9.39 0.000 1 401 61 ILE CA C 59.48 0.000 1 402 61 ILE HA H 4.54 0.000 1 403 61 ILE CB C 41.15 0.000 1 404 61 ILE HB H 1.42 0.000 1 405 61 ILE HG2 H 0.39 0.000 1 406 61 ILE CG2 C 17.89 0.000 1 407 61 ILE CG1 C 22.37 0.000 1 408 61 ILE HG12 H 1.23 0.000 1 409 61 ILE HG13 H 1.40 0.000 1 410 61 ILE HD1 H 0.13 0.000 1 411 61 ILE CD1 C 13.42 0.000 1 412 61 ILE C C 173.22 0.000 1 413 62 LEU N N 126.50 0.000 1 414 62 LEU H H 8.99 0.000 1 415 62 LEU CA C 53.59 0.000 1 416 62 LEU HA H 5.06 0.000 1 417 62 LEU CB C 44.01 0.000 1 418 62 LEU HB2 H 2.00 0.000 2 419 62 LEU HB3 H 1.98 0.000 2 420 62 LEU CG C 26.85 0.000 1 421 62 LEU HG H 1.40 0.000 1 422 62 LEU HD1 H -0.09 0.000 1 423 62 LEU HD2 H 0.46 0.000 1 424 62 LEU CD1 C 21.67 0.000 1 425 62 LEU CD2 C 24.78 0.000 1 426 62 LEU C C 175.44 0.000 1 427 63 VAL N N 129.91 0.000 1 428 63 VAL H H 9.60 0.000 1 429 63 VAL CA C 62.22 0.000 1 430 63 VAL HA H 4.10 0.000 1 431 63 VAL CB C 34.78 0.000 1 432 63 VAL HB H 1.98 0.000 1 433 63 VAL HG1 H 1.19 0.000 1 434 63 VAL HG2 H 0.93 0.000 1 435 63 VAL CG1 C 22.72 0.000 1 436 63 VAL CG2 C 21.50 0.000 1 437 63 VAL C C 173.00 0.000 1 438 64 GLU N N 131.14 0.000 1 439 64 GLU H H 10.97 0.000 1 440 64 GLU CA C 55.47 0.000 1 441 64 GLU HA H 4.10 0.000 1 442 64 GLU CB C 25.43 0.000 1 443 64 GLU HB2 H 1.20 0.000 1 444 64 GLU HB3 H 1.20 0.000 1 445 65 PRO CA C 62.77 0.000 1 446 65 PRO CB C 31.46 0.000 1 447 65 PRO HD2 H 3.12 0.000 1 448 65 PRO HD3 H 3.12 0.000 1 449 65 PRO C C 176.74 0.000 1 450 66 ASN N N 117.40 0.000 1 451 66 ASN H H 8.29 0.000 1 452 66 ASN CA C 53.74 0.000 1 453 66 ASN HA H 4.05 0.000 1 454 66 ASN CB C 37.44 0.000 1 455 66 ASN HB2 H 2.21 0.000 2 456 66 ASN HB3 H 3.31 0.000 2 457 66 ASN ND2 N 111.99 0.000 1 458 66 ASN HD21 H 7.60 0.000 2 459 66 ASN HD22 H 6.73 0.000 2 460 66 ASN C C 173.65 0.000 1 461 67 VAL N N 121.28 0.000 1 462 67 VAL H H 8.47 0.000 1 463 67 VAL CA C 61.50 0.000 1 464 67 VAL HA H 4.25 0.000 1 465 67 VAL CB C 34.94 0.000 1 466 67 VAL HB H 1.54 0.000 1 467 67 VAL HG1 H 0.75 0.000 1 468 67 VAL HG2 H 0.69 0.000 1 469 67 VAL CG1 C 20.99 0.000 1 470 67 VAL CG2 C 22.03 0.000 1 471 67 VAL C C 177.33 0.000 1 472 68 THR N N 124.61 0.000 1 473 68 THR H H 8.50 0.000 1 474 68 THR CA C 62.88 0.000 1 475 68 THR HA H 4.13 0.000 1 476 68 THR CB C 69.16 0.000 1 477 68 THR HB H 4.15 0.000 1 478 68 THR HG2 H 1.27 0.000 1 479 68 THR CG2 C 21.68 0.000 1 480 68 THR C C 173.55 0.000 1 481 69 SER H H 7.93 0.000 1 482 69 SER N N 112.89 0.000 1 483 69 SER CA C 59.28 0.000 1 484 69 SER HA H 4.76 0.000 1 485 69 SER CB C 63.58 0.000 1 486 69 SER HB2 H 3.70 0.000 2 487 69 SER HB3 H 3.77 0.000 2 488 69 SER C C 174.91 0.000 1 489 70 GLU N N 125.09 0.000 1 490 70 GLU H H 9.05 0.000 1 491 70 GLU CA C 55.25 0.000 1 492 70 GLU HA H 4.66 0.000 1 493 70 GLU CB C 32.44 0.000 1 494 70 GLU HB2 H 1.93 0.000 2 495 70 GLU HB3 H 2.11 0.000 2 496 70 GLU HG3 H 2.27 0.000 2 497 70 GLU C C 174.29 0.000 1 498 71 THR H H 8.91 0.000 1 499 71 THR N N 120.24 0.000 1 500 71 THR CA C 62.66 0.000 1 501 71 THR HA H 4.73 0.000 1 502 71 THR HB H 3.94 0.000 1 503 71 THR CG2 C 22.37 0.000 1 504 71 THR HG2 H 1.10 0.000 1 505 71 THR CB C 68.97 0.000 1 506 71 THR C C 174.12 0.000 1 507 72 ARG N N 128.51 0.000 1 508 72 ARG H H 8.80 0.000 1 509 72 ARG CA C 55.37 0.000 1 510 72 ARG HA H 4.57 0.000 1 511 72 ARG CB C 33.99 0.000 1 512 72 ARG HB2 H 1.30 0.000 2 513 72 ARG HB3 H 1.74 0.000 2 514 72 ARG HG2 H 1.62 0.000 1 515 72 ARG HG3 H 1.62 0.000 1 516 72 ARG HD2 H 3.15 0.000 2 517 72 ARG HD3 H 3.00 0.000 2 518 72 ARG C C 173.48 0.000 1 519 73 SER N N 114.24 0.000 1 520 73 SER H H 7.97 0.000 1 521 73 SER CA C 56.78 0.000 1 522 73 SER HA H 5.26 0.000 1 523 73 SER CB C 64.71 0.000 1 524 73 SER HB2 H 3.60 0.000 2 525 73 SER HB3 H 3.54 0.000 2 526 73 SER C C 173.74 0.000 1 527 74 TYR N N 122.92 0.000 1 528 74 TYR H H 8.99 0.000 1 529 74 TYR CA C 56.54 0.000 1 530 74 TYR HA H 4.66 0.000 1 531 74 TYR CB C 42.69 0.000 1 532 74 TYR HB2 H 2.68 0.000 2 533 74 TYR HB3 H 2.20 0.000 2 534 74 TYR HE1 H 6.52 0.000 1 535 74 TYR HE2 H 6.52 0.000 1 536 74 TYR HD1 H 6.84 0.000 1 537 74 TYR HD2 H 6.84 0.000 1 538 74 TYR C C 174.68 0.000 1 539 75 THR N N 120.27 0.000 1 540 75 THR H H 8.88 0.000 1 541 75 THR CA C 62.40 0.000 1 542 75 THR HA H 4.56 0.000 1 543 75 THR CB C 67.95 0.000 1 544 75 THR HB H 3.98 0.000 1 545 75 THR HG2 H 0.99 0.000 1 546 75 THR CG2 C 21.34 0.000 1 547 75 THR C C 173.55 0.000 1 548 76 LEU N N 128.66 0.000 1 549 76 LEU H H 8.74 0.000 1 550 76 LEU CA C 53.01 0.000 1 551 76 LEU HA H 4.81 0.000 1 552 76 LEU CB C 43.78 0.000 1 553 76 LEU HB2 H 1.90 0.000 1 554 76 LEU HB3 H 1.90 0.000 1 555 76 LEU CG C 26.16 0.000 1 556 76 LEU HG H 1.30 0.000 1 557 76 LEU HD1 H 0.27 0.000 1 558 76 LEU HD2 H 0.57 0.000 1 559 76 LEU CD1 C 25.81 0.000 1 560 76 LEU CD2 C 24.78 0.000 1 561 76 LEU C C 176.79 0.000 1 562 77 PHE N N 128.51 0.000 1 563 77 PHE H H 10.59 0.000 1 564 77 PHE CA C 59.12 0.000 1 565 77 PHE HA H 4.27 0.000 1 566 77 PHE CB C 36.40 0.000 1 567 77 PHE HB2 H 3.27 0.000 2 568 77 PHE HB3 H 3.47 0.000 2 569 77 PHE HZ H 7.33 0.000 1 570 77 PHE HD1 H 7.44 0.000 1 571 77 PHE HD2 H 7.44 0.000 1 572 77 PHE HE1 H 7.79 0.000 1 573 77 PHE HE2 H 7.79 0.000 1 574 77 PHE C C 177.78 0.000 1 575 78 GLY N N 103.29 0.000 1 576 78 GLY H H 8.74 0.000 1 577 78 GLY CA C 45.88 0.000 1 578 78 GLY HA2 H 3.61 0.000 2 579 78 GLY HA3 H 4.31 0.000 2 580 78 GLY C C 174.14 0.000 1 581 79 THR H H 8.06 0.000 1 582 79 THR N N 117.76 0.000 1 583 79 THR CA C 61.13 0.000 1 584 79 THR HA H 4.67 0.000 1 585 79 THR CB C 71.71 0.000 1 586 79 THR HB H 4.14 0.000 1 587 79 THR CG2 C 21.68 0.000 1 588 79 THR HG2 H 1.31 0.000 1 589 79 THR C C 172.62 0.000 1 590 80 GLN N N 125.92 0.000 1 591 80 GLN H H 8.74 0.000 1 592 80 GLN CA C 57.02 0.000 1 593 80 GLN HA H 4.54 0.000 1 594 80 GLN CB C 28.94 0.000 1 595 80 GLN HB2 H 1.99 0.000 2 596 80 GLN HB3 H 2.05 0.000 2 597 80 GLN CG C 34.77 0.000 1 598 80 GLN HG2 H 2.27 0.000 2 599 80 GLN HG3 H 2.31 0.000 2 600 80 GLN C C 175.33 0.000 1 601 81 GLU N N 126.02 0.000 1 602 81 GLU H H 9.34 0.000 1 603 81 GLU CA C 54.21 0.000 1 604 81 GLU HA H 4.96 0.000 1 605 81 GLU CB C 32.23 0.000 1 606 81 GLU HB2 H 1.67 0.000 2 607 81 GLU HB3 H 2.09 0.000 2 608 81 GLU HG2 H 2.43 0.000 2 609 81 GLU HG3 H 2.61 0.000 2 610 81 GLU C C 175.51 0.000 1 611 82 GLN N N 120.50 0.000 1 612 82 GLN H H 8.79 0.000 1 613 82 GLN CA C 54.69 0.000 1 614 82 GLN HA H 5.19 0.000 1 615 82 GLN CB C 29.74 0.000 1 616 82 GLN HB2 H 1.75 0.000 2 617 82 GLN HB3 H 2.03 0.000 2 618 82 GLN CG C 34.08 0.000 1 619 82 GLN HG2 H 2.26 0.000 2 620 82 GLN HG3 H 2.34 0.000 2 621 82 GLN NE2 N 111.45 0.000 1 622 82 GLN HE21 H 6.75 0.000 2 623 82 GLN HE22 H 7.40 0.000 2 624 82 GLN C C 175.84 0.000 1 625 83 ILE N N 124.61 0.000 1 626 83 ILE H H 9.12 0.000 1 627 83 ILE CA C 59.59 0.000 1 628 83 ILE HA H 4.47 0.000 1 629 83 ILE CB C 40.64 0.000 1 630 83 ILE HB H 1.92 0.000 1 631 83 ILE HG2 H 0.78 0.000 1 632 83 ILE CG2 C 16.86 0.000 1 633 83 ILE CG1 C 26.85 0.000 1 634 83 ILE HG12 H 1.35 0.000 1 635 83 ILE HG13 H 1.29 0.000 1 636 83 ILE HD1 H 0.56 0.000 1 637 83 ILE CD1 C 11.35 0.000 1 638 83 ILE C C 174.81 0.000 1 639 84 THR N N 125.43 0.000 1 640 84 THR H H 8.95 0.000 1 641 84 THR CA C 63.23 0.000 1 642 84 THR HA H 4.90 0.000 1 643 84 THR CB C 68.79 0.000 1 644 84 THR HB H 4.00 0.000 1 645 84 THR HG2 H 1.08 0.000 1 646 84 THR CG2 C 21.34 0.000 1 647 84 THR C C 173.92 0.000 1 648 85 ILE N N 123.17 0.000 1 649 85 ILE H H 9.13 0.000 1 650 85 ILE CA C 57.84 0.000 1 651 85 ILE HA H 4.93 0.000 1 652 85 ILE CB C 43.54 0.000 1 653 85 ILE HB H 1.85 0.000 1 654 85 ILE HG2 H 0.93 0.000 1 655 85 ILE CG2 C 17.55 0.000 1 656 85 ILE CG1 C 27.19 0.000 1 657 85 ILE HG12 H 1.66 0.000 1 658 85 ILE HG13 H 1.51 0.000 1 659 85 ILE HD1 H 0.86 0.000 1 660 85 ILE CD1 C 14.11 0.000 1 661 85 ILE C C 173.75 0.000 1 662 86 ALA N N 117.14 0.000 1 663 86 ALA H H 7.39 0.000 1 664 86 ALA CA C 51.75 0.000 1 665 86 ALA HA H 4.16 0.000 1 666 86 ALA HB H 1.39 0.000 1 668 86 ALA C C 176.41 0.000 1 669 87 ASN N N 115.05 0.000 1 670 87 ASN H H 9.53 0.000 1 671 87 ASN CA C 53.17 0.000 1 672 87 ASN HA H 4.81 0.000 1 673 87 ASN CB C 39.04 0.000 1 674 87 ASN HB2 H 2.46 0.000 2 675 87 ASN HB3 H 3.12 0.000 2 676 87 ASN HD21 H 6.99 0.000 2 677 87 ASN HD22 H 7.84 0.000 2 678 87 ASN C C 173.38 0.000 1 679 88 ALA N N 126.75 0.000 1 680 88 ALA H H 8.82 0.000 1 681 88 ALA CA C 52.68 0.000 1 682 88 ALA HA H 4.28 0.000 1 683 88 ALA HB H 1.46 0.000 1 684 88 ALA CB C 18.80 0.000 1 685 88 ALA C C 178.66 0.000 1 686 89 SER N N 111.24 0.000 1 687 89 SER H H 7.48 0.000 1 688 89 SER CA C 58.47 0.000 1 689 89 SER HA H 4.25 0.000 1 690 89 SER CB C 63.92 0.000 1 691 89 SER HB2 H 4.19 0.000 2 692 89 SER HB3 H 3.97 0.000 2 693 89 SER C C 175.94 0.000 1 694 90 GLN N N 122.40 0.000 1 695 90 GLN H H 8.94 0.000 1 696 90 GLN CA C 56.78 0.000 1 697 90 GLN HA H 4.23 0.000 1 698 90 GLN CB C 29.54 0.000 1 699 90 GLN HB2 H 2.04 0.000 2 700 90 GLN HB3 H 2.29 0.000 2 701 90 GLN CG C 34.42 0.000 1 702 90 GLN HG2 H 2.44 0.000 2 703 90 GLN HG3 H 2.50 0.000 2 704 90 GLN C C 177.20 0.000 1 705 91 THR N N 104.75 0.000 1 706 91 THR H H 7.91 0.000 1 707 91 THR CA C 61.49 0.000 1 708 91 THR HA H 4.54 0.000 1 709 91 THR CB C 70.99 0.000 1 710 91 THR HB H 4.26 0.000 1 711 91 THR HG2 H 1.17 0.000 1 712 91 THR CG2 C 21.68 0.000 1 713 91 THR C C 174.51 0.000 1 714 92 GLN N N 120.34 0.000 1 715 92 GLN H H 8.65 0.000 1 716 92 GLN CA C 55.96 0.000 1 717 92 GLN HA H 4.79 0.000 1 719 92 GLN HB2 H 2.15 0.000 2 720 92 GLN HB3 H 2.40 0.000 2 721 92 GLN HG3 H 2.25 0.000 2 722 92 GLN NE2 N 112.27 0.000 1 723 92 GLN HE21 H 7.26 0.000 2 724 92 GLN HE22 H 6.61 0.000 2 727 93 TRP H H 8.75 0.000 1 728 93 TRP CA C 58.07 0.000 1 729 93 TRP HA H 3.96 0.000 1 730 93 TRP CB C 29.52 0.000 1 731 93 TRP HB2 H 3.27 0.000 2 732 93 TRP HB3 H 2.92 0.000 2 733 93 TRP NE1 N 132.86 0.000 1 734 93 TRP HD1 H 7.58 0.000 1 735 93 TRP HE3 H 7.12 0.000 1 736 93 TRP HE1 H 10.52 0.000 1 737 93 TRP HZ3 H 6.82 0.000 1 738 93 TRP HZ2 H 7.59 0.000 1 739 93 TRP HH2 H 7.33 0.000 1 740 93 TRP C C 174.74 0.000 1 741 94 LYS N N 123.52 0.000 1 742 94 LYS H H 9.42 0.000 1 743 94 LYS CA C 55.71 0.000 1 744 94 LYS HA H 5.28 0.000 1 745 94 LYS CB C 37.90 0.000 1 746 94 LYS HB2 H 1.67 0.000 1 747 94 LYS HB3 H 1.67 0.000 1 748 94 LYS HG2 H 1.19 0.000 1 749 94 LYS HG3 H 1.19 0.000 1 750 94 LYS C C 174.59 0.000 1 751 95 PHE N N 124.58 0.000 1 752 95 PHE H H 9.77 0.000 1 753 95 PHE CA C 56.73 0.000 1 754 95 PHE HA H 5.53 0.000 1 755 95 PHE CB C 40.80 0.000 1 756 95 PHE HB2 H 2.38 0.000 2 757 95 PHE HB3 H 3.33 0.000 2 758 95 PHE HD1 H 7.02 0.000 1 759 95 PHE HD2 H 7.02 0.000 1 760 95 PHE HE1 H 7.13 0.000 1 761 95 PHE HE2 H 7.13 0.000 1 762 95 PHE C C 176.48 0.000 1 763 96 ILE N N 126.21 0.000 1 764 96 ILE H H 9.72 0.000 1 765 96 ILE CA C 60.92 0.000 1 766 96 ILE HA H 4.43 0.000 1 767 96 ILE CB C 42.18 0.000 1 768 96 ILE HB H 1.63 0.000 1 769 96 ILE HG2 H 1.02 0.000 1 770 96 ILE CG2 C 17.21 0.000 1 771 96 ILE CG1 C 26.50 0.000 1 772 96 ILE HG12 H 0.91 0.000 1 773 96 ILE HG13 H 0.91 0.000 1 774 96 ILE HD1 H 0.93 0.000 1 775 96 ILE CD1 C 14.79 0.000 1 776 96 ILE C C 174.74 0.000 1 777 97 ASP N N 127.02 0.000 1 778 97 ASP H H 7.95 0.000 1 779 97 ASP CA C 53.15 0.000 1 780 97 ASP HA H 5.70 0.000 1 781 97 ASP CB C 41.31 0.000 1 782 97 ASP HB2 H 2.58 0.000 2 783 97 ASP HB3 H 2.81 0.000 2 784 97 ASP C C 175.41 0.000 1 786 98 VAL H H 9.93 0.000 1 787 98 VAL CA C 59.14 0.000 1 788 98 VAL HA H 5.62 0.000 1 789 98 VAL CB C 32.82 0.000 1 790 98 VAL HB H 2.07 0.000 1 791 98 VAL HG1 H 0.76 0.000 1 792 98 VAL HG2 H 0.73 0.000 1 793 98 VAL CG1 C 22.34 0.000 1 794 98 VAL CG2 C 19.62 0.000 1 795 98 VAL C C 175.25 0.000 1 796 99 VAL H H 9.03 0.000 1 797 99 VAL N N 121.88 0.000 1 798 99 VAL CA C 59.84 0.000 1 799 99 VAL HA H 5.87 0.000 1 800 99 VAL HB H 2.13 0.000 1 801 99 VAL CB C 37.24 0.000 1 802 99 VAL HG1 H 0.91 0.000 1 803 99 VAL HG2 H 0.84 0.000 1 804 99 VAL CG2 C 31.35 0.000 1 805 99 VAL CG1 C 21.34 0.000 1 806 99 VAL C C 176.49 0.000 1 807 100 LYS N N 124.61 0.000 1 808 100 LYS H H 9.09 0.000 1 809 100 LYS CA C 54.80 0.000 1 810 100 LYS HA H 5.19 0.000 1 811 100 LYS CB C 36.07 0.000 1 812 100 LYS HB2 H 1.37 0.000 2 813 100 LYS HB3 H 0.73 0.000 2 814 100 LYS HG2 H 0.27 0.000 2 815 100 LYS HG3 H 0.91 0.000 2 816 100 LYS C C 176.18 0.000 1 817 101 THR N N 109.08 0.000 1 818 101 THR H H 9.06 0.000 1 819 101 THR CA C 61.01 0.000 1 820 101 THR HA H 4.93 0.000 1 821 101 THR CB C 69.91 0.000 1 822 101 THR HB H 4.76 0.000 1 823 101 THR HG2 H 1.29 0.000 1 824 101 THR CG2 C 21.34 0.000 1 825 101 THR C C 173.79 0.000 1 826 102 THR N N 110.01 0.000 1 827 102 THR H H 7.14 0.000 1 828 102 THR CA C 59.72 0.000 1 829 102 THR HA H 4.53 0.000 1 830 102 THR CB C 71.99 0.000 1 831 102 THR HB H 4.23 0.000 1 832 102 THR HG2 H 1.22 0.000 1 833 102 THR CG2 C 21.34 0.000 1 834 102 THR C C 174.58 0.000 1 835 103 GLN N N 121.85 0.000 1 836 103 GLN H H 8.58 0.000 1 837 103 GLN CA C 59.24 0.000 1 838 103 GLN HA H 4.23 0.000 1 839 103 GLN CB C 28.18 0.000 1 840 103 GLN HB2 H 1.78 0.000 2 841 103 GLN HB3 H 2.25 0.000 2 842 103 GLN CG C 35.46 0.000 1 843 103 GLN HG2 H 1.96 0.000 2 844 103 GLN HG3 H 2.17 0.000 2 845 103 GLN C C 176.41 0.000 1 846 104 ASN N N 113.22 0.000 1 847 104 ASN H H 7.99 0.000 1 848 104 ASN CA C 51.63 0.000 1 849 104 ASN HA H 4.95 0.000 1 851 104 ASN HB2 H 2.70 0.000 2 852 104 ASN HB3 H 2.84 0.000 2 853 104 ASN ND2 N 112.54 0.000 1 854 104 ASN HD21 H 7.55 0.000 2 855 104 ASN HD22 H 6.88 0.000 2 856 104 ASN C C 175.41 0.000 1 857 105 GLY N N 107.97 0.000 1 858 105 GLY H H 7.06 0.000 1 859 105 GLY CA C 44.88 0.000 1 860 105 GLY HA2 H 3.58 0.000 2 861 105 GLY HA3 H 3.96 0.000 2 862 105 GLY C C 172.04 0.000 1 863 106 SER N N 112.32 0.000 1 864 106 SER H H 8.17 0.000 1 865 106 SER CA C 57.39 0.000 1 866 106 SER HA H 4.60 0.000 1 867 106 SER CB C 65.02 0.000 1 868 106 SER HB2 H 3.87 0.000 2 869 106 SER HB3 H 3.95 0.000 2 870 106 SER C C 175.13 0.000 1 871 107 TYR N N 121.03 0.000 1 872 107 TYR H H 9.01 0.000 1 873 107 TYR CA C 59.37 0.000 1 874 107 TYR HA H 4.81 0.000 1 875 107 TYR CB C 39.93 0.000 1 876 107 TYR HB2 H 2.85 0.000 1 877 107 TYR HB3 H 2.85 0.000 1 878 107 TYR HE1 H 6.72 0.000 1 879 107 TYR HE2 H 6.72 0.000 1 880 107 TYR HD1 H 7.07 0.000 1 881 107 TYR HD2 H 7.07 0.000 1 882 107 TYR C C 177.79 0.000 1 884 108 SER H H 9.14 0.000 1 885 108 SER CA C 57.84 0.000 1 886 108 SER HA H 4.91 0.000 1 888 108 SER HB2 H 3.84 0.000 2 889 108 SER HB3 H 3.87 0.000 2 890 108 SER C C 172.57 0.000 1 891 109 GLN N N 120.18 0.000 1 892 109 GLN H H 8.51 0.000 1 893 109 GLN CA C 55.51 0.000 1 894 109 GLN HA H 5.40 0.000 1 895 109 GLN CB C 29.68 0.000 1 896 109 GLN HB2 H 2.00 0.000 2 897 109 GLN HB3 H 1.83 0.000 2 898 109 GLN HG2 H 2.58 0.000 2 899 109 GLN HG3 H 2.11 0.000 2 900 109 GLN NE2 N 109.82 0.000 1 901 109 GLN HE21 H 6.94 0.000 2 902 109 GLN HE22 H 6.99 0.000 2 903 109 GLN C C 175.64 0.000 1 904 110 TYR N N 121.92 0.000 1 905 110 TYR H H 9.74 0.000 1 906 110 TYR CA C 57.37 0.000 1 907 110 TYR HA H 4.93 0.000 1 908 110 TYR CB C 43.64 0.000 1 909 110 TYR HB2 H 3.33 0.000 2 910 110 TYR HB3 H 3.21 0.000 2 911 110 TYR HE1 H 6.87 0.000 1 912 110 TYR HE2 H 6.87 0.000 1 913 110 TYR HD1 H 7.24 0.000 1 914 110 TYR HD2 H 7.24 0.000 1 915 110 TYR C C 176.38 0.000 1 916 111 GLY N N 109.87 0.000 1 917 111 GLY H H 9.15 0.000 1 918 111 GLY CA C 42.86 0.000 1 919 111 GLY HA2 H 4.82 0.000 2 920 111 GLY HA3 H 5.01 0.000 2 921 112 PRO CA C 64.28 0.000 1 922 112 PRO HA H 5.43 0.000 1 923 112 PRO CB C 36.68 0.000 1 924 112 PRO HD3 H 3.93 0.000 2 925 112 PRO C C 176.19 0.000 1 926 113 LEU N N 117.24 0.000 1 927 113 LEU H H 8.58 0.000 1 928 113 LEU CA C 55.26 0.000 1 929 113 LEU HA H 5.57 0.000 1 930 113 LEU CB C 44.21 0.000 1 931 113 LEU HB2 H 2.30 0.000 2 932 113 LEU CG C 27.19 0.000 1 933 113 LEU HG H 1.08 0.000 1 934 113 LEU HD1 H 0.93 0.000 1 935 113 LEU HD2 H 0.90 0.000 1 936 113 LEU CD1 C 24.78 0.000 1 937 113 LEU C C 176.40 0.000 1 938 114 GLN N N 128.38 0.000 1 939 114 GLN H H 9.72 0.000 1 940 114 GLN CA C 55.03 0.000 1 941 114 GLN HA H 5.43 0.000 1 942 114 GLN CB C 29.49 0.000 1 943 114 GLN HB2 H 2.18 0.000 2 944 114 GLN HB3 H 2.25 0.000 2 945 114 GLN CG C 34.08 0.000 1 946 114 GLN HG2 H 2.39 0.000 2 947 114 GLN HG3 H 2.61 0.000 2 948 114 GLN C C 174.99 0.000 1 949 115 SER N N 117.77 0.000 1 950 115 SER H H 9.41 0.000 1 951 115 SER CA C 56.89 0.000 1 952 115 SER HA H 5.51 0.000 1 954 115 SER HB2 H 3.62 0.000 2 955 115 SER HB3 H 3.99 0.000 2 956 115 SER C C 174.76 0.000 1 957 116 THR N N 125.39 0.000 1 958 116 THR H H 8.39 0.000 1 959 116 THR CA C 66.39 0.000 1 960 116 THR HA H 5.01 0.000 1 961 116 THR CB C 67.48 0.000 1 962 116 THR HB H 4.55 0.000 1 963 116 THR HG2 H 1.40 0.000 1 964 116 THR CG2 C 22.37 0.000 1 965 116 THR C C 175.29 0.000 1 966 117 PRO CA C 64.54 0.000 1 967 117 PRO CB C 31.81 0.000 1 968 117 PRO HG3 H 2.12 0.000 2 969 117 PRO C C 175.30 0.000 1 971 118 LYS H H 8.25 0.000 1 972 118 LYS CA C 57.49 0.000 1 973 118 LYS HA H 3.34 0.000 1 974 118 LYS CB C 29.32 0.000 1 975 118 LYS HB2 H 1.76 0.000 2 976 118 LYS HB3 H 0.80 0.000 2 977 118 LYS CG C 24.09 0.000 1 978 118 LYS HG2 H 0.36 0.000 2 979 118 LYS HG3 H 1.61 0.000 2 980 118 LYS CD C 29.26 0.000 1 981 118 LYS HD3 H 1.07 0.000 2 982 118 LYS CE C 39.93 0.000 1 983 118 LYS HE2 H 2.46 0.000 1 984 118 LYS C C 173.89 0.000 1 985 119 LEU N N 115.32 0.000 1 986 119 LEU H H 7.12 0.000 1 987 119 LEU CA C 53.39 0.000 1 988 119 LEU HA H 5.46 0.000 1 989 119 LEU CB C 45.36 0.000 1 990 119 LEU HB2 H 1.26 0.000 2 991 119 LEU HB3 H 1.54 0.000 2 992 119 LEU HD1 H 0.81 0.000 1 993 119 LEU HD2 H 0.96 0.000 1 994 119 LEU CD1 C 26.50 0.000 1 995 119 LEU C C 175.00 0.000 1 996 120 TYR N N 121.08 0.000 1 997 120 TYR H H 8.33 0.000 1 998 120 TYR CA C 56.32 0.000 1 999 120 TYR HA H 4.21 0.000 1 1000 120 TYR CB C 43.62 0.000 1 1001 120 TYR HB2 H 1.55 0.000 2 1002 120 TYR HB3 H 2.08 0.000 2 1003 120 TYR HE1 H 7.02 0.000 1 1004 120 TYR HE2 H 7.02 0.000 1 1005 120 TYR HD1 H 6.58 0.000 1 1006 120 TYR HD2 H 6.58 0.000 1 1007 120 TYR C C 172.35 0.000 1 1008 121 ALA N N 122.70 0.000 1 1009 121 ALA H H 6.58 0.000 1 1010 121 ALA CA C 51.87 0.000 1 1011 121 ALA HA H 6.18 0.000 1 1012 121 ALA HB H 1.36 0.000 1 1013 121 ALA CB C 24.25 0.000 1 1014 121 ALA C C 174.84 0.000 1 1015 122 VAL N N 115.26 0.000 1 1016 122 VAL H H 8.58 0.000 1 1017 122 VAL CA C 59.22 0.000 1 1018 122 VAL HA H 5.88 0.000 1 1019 122 VAL CB C 36.39 0.000 1 1020 122 VAL HB H 2.08 0.000 1 1021 122 VAL HG1 H 1.13 0.000 1 1022 122 VAL HG2 H 1.10 0.000 1 1023 122 VAL CG1 C 21.34 0.000 1 1024 122 VAL CG2 C 20.99 0.000 1 1025 122 VAL C C 174.02 0.000 1 1026 123 MET N N 124.63 0.000 1 1027 123 MET H H 8.67 0.000 1 1028 123 MET CA C 55.04 0.000 1 1029 123 MET HA H 4.70 0.000 1 1030 123 MET CG C 34.43 0.000 1 1031 123 MET HG2 H 1.82 0.000 2 1032 123 MET C C 174.79 0.000 1 1033 124 LYS N N 126.74 0.000 1 1034 124 LYS H H 9.23 0.000 1 1035 124 LYS CA C 55.01 0.000 1 1036 124 LYS HA H 5.04 0.000 1 1037 124 LYS CB C 32.94 0.000 1 1038 124 LYS HB2 H 1.82 0.000 1 1039 124 LYS HB3 H 1.82 0.000 1 1040 124 LYS HG3 H 1.05 0.000 2 1041 124 LYS HE2 H 3.37 0.000 1 1042 124 LYS C C 174.76 0.000 1 1043 125 HIS N N 124.35 0.000 1 1044 125 HIS H H 9.21 0.000 1 1045 125 HIS CA C 56.60 0.000 1 1046 125 HIS HA H 5.08 0.000 1 1047 125 HIS CB C 31.21 0.000 1 1048 125 HIS HB2 H 2.65 0.000 2 1049 125 HIS HB3 H 3.22 0.000 2 1050 125 HIS ND1 N 129.81 0.000 1 1051 125 HIS HD1 H 10.11 0.000 1 1052 125 HIS NE2 N 114.71 0.000 1 1053 125 HIS HD2 H 7.65 0.000 1 1054 125 HIS HE1 H 6.44 0.000 1 1055 125 HIS HE2 H 8.41 0.000 1 1056 125 HIS C C 173.50 0.000 1 1058 126 ASN H H 9.29 0.000 1 1059 126 ASN CA C 52.90 0.000 1 1060 126 ASN HA H 3.83 0.000 1 1061 126 ASN CB C 37.31 0.000 1 1062 126 ASN HB2 H 2.42 0.000 2 1063 126 ASN HB3 H 1.06 0.000 2 1064 126 ASN ND2 N 110.09 0.000 1 1065 126 ASN HD21 H 6.62 0.000 2 1066 126 ASN HD22 H 7.28 0.000 2 1067 126 ASN C C 173.81 0.000 1 1068 127 GLY H H 8.17 0.000 1 1069 127 GLY CA C 46.72 0.000 1 1070 127 GLY HA2 H 3.36 0.000 2 1071 127 GLY HA3 H 3.87 0.000 2 1072 127 GLY C C 173.46 0.000 1 1073 128 LYS N N 118.52 0.000 1 1074 128 LYS H H 7.42 0.000 1 1075 128 LYS CA C 54.44 0.000 1 1076 128 LYS HA H 5.07 0.000 1 1077 128 LYS CB C 37.54 0.000 1 1078 128 LYS HB2 H 1.32 0.000 2 1079 128 LYS HB3 H 1.75 0.000 2 1080 128 LYS C C 174.92 0.000 1 1081 129 ILE N N 118.04 0.000 1 1082 129 ILE H H 8.20 0.000 1 1083 129 ILE CA C 59.83 0.000 1 1084 129 ILE HA H 5.16 0.000 1 1085 129 ILE CB C 39.43 0.000 1 1086 129 ILE HB H 1.77 0.000 1 1087 129 ILE HG2 H 0.70 0.000 1 1088 129 ILE CG2 C 17.55 0.000 1 1089 129 ILE CG1 C 26.16 0.000 1 1090 129 ILE HG12 H 0.84 0.000 1 1091 129 ILE HG13 H 0.88 0.000 1 1092 129 ILE C C 175.94 0.000 1 1093 130 TYR N N 127.97 0.000 1 1094 130 TYR H H 10.08 0.000 1 1095 130 TYR CA C 57.14 0.000 1 1096 130 TYR HA H 5.43 0.000 1 1097 130 TYR CB C 42.92 0.000 1 1098 130 TYR HB2 H 2.57 0.000 2 1099 130 TYR HB3 H 2.97 0.000 2 1100 130 TYR HE1 H 6.82 0.000 1 1101 130 TYR HE2 H 6.82 0.000 1 1102 130 TYR HD1 H 6.95 0.000 1 1103 130 TYR HD2 H 6.95 0.000 1 1104 130 TYR C C 175.77 0.000 1 1105 131 THR N N 108.53 0.000 1 1106 131 THR H H 8.94 0.000 1 1107 131 THR CA C 59.83 0.000 1 1108 131 THR HA H 5.46 0.000 1 1109 131 THR CB C 73.00 0.000 1 1110 131 THR HB H 4.69 0.000 1 1111 131 THR HG2 H 1.55 0.000 1 1112 131 THR CG2 C 22.37 0.000 1 1113 131 THR C C 173.42 0.000 1 1114 132 TYR N N 116.68 0.000 1 1115 132 TYR H H 7.47 0.000 1 1116 132 TYR CA C 59.44 0.000 1 1117 132 TYR HA H 5.01 0.000 1 1118 132 TYR CB C 41.65 0.000 1 1119 132 TYR HB2 H 2.45 0.000 1 1120 132 TYR HB3 H 2.45 0.000 1 1121 132 TYR HH H 6.14 0.000 1 1122 132 TYR HE1 H 5.41 0.000 1 1123 132 TYR HE2 H 5.41 0.000 1 1124 132 TYR HD1 H 6.63 0.000 1 1125 132 TYR HD2 H 6.63 0.000 1 1126 132 TYR C C 175.46 0.000 1 1127 133 ASN N N 117.48 0.000 1 1128 133 ASN H H 9.09 0.000 1 1129 133 ASN CA C 53.15 0.000 1 1130 133 ASN HA H 4.92 0.000 1 1131 133 ASN CB C 43.87 0.000 1 1132 133 ASN HB2 H 2.58 0.000 2 1133 133 ASN HB3 H 2.35 0.000 2 1134 133 ASN ND2 N 114.17 0.000 1 1135 133 ASN HD21 H 7.50 0.000 2 1136 133 ASN HD22 H 7.09 0.000 2 1137 133 ASN C C 172.60 0.000 1 1138 134 GLY N N 107.16 0.000 1 1139 134 GLY H H 8.05 0.000 1 1140 134 GLY CA C 45.13 0.000 1 1141 134 GLY HA2 H 3.87 0.000 2 1142 134 GLY HA3 H 3.83 0.000 2 1143 134 GLY C C 173.09 0.000 1 1144 135 GLU N N 124.60 0.000 1 1145 135 GLU H H 8.98 0.000 1 1146 135 GLU CA C 54.08 0.000 1 1147 135 GLU HA H 5.69 0.000 1 1148 135 GLU CB C 32.22 0.000 1 1149 135 GLU HB2 H 2.14 0.000 1 1150 135 GLU HB3 H 2.14 0.000 1 1151 135 GLU CG C 36.14 0.000 1 1152 135 GLU HG2 H 2.40 0.000 1 1153 135 GLU HG3 H 2.40 0.000 1 1154 135 GLU C C 177.03 0.000 1 1155 136 THR N N 118.87 0.000 1 1156 136 THR H H 9.04 0.000 1 1157 136 THR CA C 61.60 0.000 1 1158 136 THR HA H 4.67 0.000 1 1159 136 THR CB C 67.55 0.000 1 1160 136 THR HB H 5.10 0.000 1 1161 136 THR HG2 H 1.77 0.000 1 1162 136 THR CG2 C 23.06 0.000 1 1163 136 THR C C 172.49 0.000 1 1164 137 PRO CA C 63.46 0.000 1 1165 137 PRO HA H 4.95 0.000 1 1166 137 PRO CB C 30.87 0.000 1 1167 137 PRO HB3 H 1.71 0.000 2 1168 137 PRO HG2 H 2.09 0.000 2 1169 137 PRO HG3 H 1.67 0.000 2 1170 137 PRO HD2 H 3.72 0.000 2 1171 137 PRO HD3 H 3.42 0.000 2 1172 137 PRO C C 173.21 0.000 1 1173 138 ASN N N 121.30 0.000 1 1174 138 ASN H H 9.13 0.000 1 1175 138 ASN CA C 52.63 0.000 1 1176 138 ASN HA H 5.47 0.000 1 1177 138 ASN CB C 40.45 0.000 1 1178 138 ASN HB2 H 2.98 0.000 2 1179 138 ASN HB3 H 2.65 0.000 2 1180 138 ASN ND2 N 114.71 0.000 1 1181 138 ASN HD21 H 7.82 0.000 2 1182 138 ASN HD22 H 7.02 0.000 2 1183 138 ASN C C 176.47 0.000 1 1184 139 VAL N N 116.31 0.000 1 1185 139 VAL H H 8.75 0.000 1 1186 139 VAL CA C 63.76 0.000 1 1187 139 VAL HA H 4.49 0.000 1 1188 139 VAL CB C 33.25 0.000 1 1189 139 VAL HB H 2.92 0.000 1 1190 139 VAL HG1 H 1.08 0.000 1 1191 139 VAL HG2 H 0.96 0.000 1 1192 139 VAL CG1 C 24.06 0.000 1 1193 139 VAL CG2 C 23.75 0.000 1 1194 139 VAL C C 176.37 0.000 1 1195 140 THR N N 111.26 0.000 1 1196 140 THR H H 8.63 0.000 1 1197 140 THR CA C 59.94 0.000 1 1198 140 THR HA H 4.76 0.000 1 1199 140 THR CB C 71.63 0.000 1 1200 140 THR HB H 4.59 0.000 1 1201 140 THR HG2 H 1.33 0.000 1 1202 140 THR CG2 C 21.34 0.000 1 1203 140 THR C C 173.23 0.000 1 1204 141 THR N N 107.16 0.000 1 1205 141 THR H H 8.07 0.000 1 1206 141 THR CA C 59.96 0.000 1 1207 141 THR HA H 5.09 0.000 1 1208 141 THR CB C 73.24 0.000 1 1209 141 THR HB H 4.35 0.000 1 1210 141 THR HG2 H 0.53 0.000 1 1211 141 THR CG2 C 21.34 0.000 1 1212 141 THR C C 174.08 0.000 1 1213 142 LYS N N 118.81 0.000 1 1214 142 LYS H H 9.17 0.000 1 1215 142 LYS CA C 54.32 0.000 1 1216 142 LYS HA H 4.67 0.000 1 1217 142 LYS CB C 35.68 0.000 1 1218 142 LYS HB2 H 1.45 0.000 2 1219 142 LYS HB3 H 1.60 0.000 2 1220 142 LYS HG2 H 0.68 0.000 2 1221 142 LYS HG3 H 1.10 0.000 2 1222 142 LYS C C 172.87 0.000 1 1223 143 TYR N N 112.33 0.000 1 1224 143 TYR H H 7.53 0.000 1 1225 143 TYR HA H 5.49 0.000 1 1226 143 TYR CB C 40.77 0.000 1 1227 143 TYR HB2 H 2.58 0.000 2 1228 143 TYR HB3 H 1.93 0.000 2 1229 143 TYR HE1 H 6.72 0.000 1 1230 143 TYR HE2 H 6.72 0.000 1 1231 143 TYR HD1 H 6.55 0.000 1 1232 143 TYR HD2 H 6.55 0.000 1 1233 143 TYR C C 174.51 0.000 1 1234 143 TYR CA C 55.15 0.000 1 1235 144 TYR N N 116.02 0.000 1 1236 144 TYR H H 8.92 0.000 1 1237 144 TYR CA C 55.50 0.000 1 1238 144 TYR HA H 4.71 0.000 1 1239 144 TYR CB C 40.12 0.000 1 1240 144 TYR HB2 H 2.55 0.000 2 1241 144 TYR HB3 H 2.67 0.000 2 1242 144 TYR HE1 H 6.24 0.000 1 1243 144 TYR HE2 H 6.24 0.000 1 1244 144 TYR HD1 H 6.85 0.000 1 1245 144 TYR HD2 H 6.85 0.000 1 1246 144 TYR C C 178.17 0.000 1 1247 145 SER CA C 60.98 0.000 1 1248 145 SER HA H 4.37 0.000 1 1249 145 SER CB C 62.80 0.000 1 1250 145 SER HB2 H 3.96 0.000 1 1251 145 SER HB3 H 3.96 0.000 1 1252 145 SER C C 174.31 0.000 1 1253 146 THR N N 124.45 0.000 1 1254 146 THR CA C 61.71 0.000 1 1255 146 THR HA H 4.97 0.000 1 1256 146 THR CB C 72.95 0.000 1 1257 146 THR HG2 H 1.04 0.000 1 1258 146 THR HB H 3.65 0.000 1 1259 146 THR CG2 C 19.96 0.000 1 1260 146 THR C C 172.42 0.000 1 1261 146 THR H H 8.83 0.000 1 1262 147 THR N N 125.66 0.000 1 1263 147 THR H H 8.77 0.000 1 1264 147 THR CA C 63.41 0.000 1 1265 147 THR HA H 4.57 0.000 1 1266 147 THR CB C 67.75 0.000 1 1267 147 THR HB H 4.58 0.000 1 1268 147 THR HG2 H 1.23 0.000 1 1269 147 THR C C 174.93 0.000 1 1270 148 ASN N N 122.40 0.000 1 1271 148 ASN H H 9.43 0.000 1 1272 148 ASN CA C 54.37 0.000 1 1273 148 ASN HA H 4.01 0.000 1 1274 148 ASN CB C 36.71 0.000 1 1275 148 ASN HB2 H 3.37 0.000 1 1276 148 ASN HB3 H 3.37 0.000 1 1277 148 ASN C C 177.65 0.000 1 1278 149 TYR N N 116.77 0.000 1 1279 149 TYR H H 8.13 0.000 1 1280 149 TYR CA C 60.49 0.000 1 1281 149 TYR HA H 3.78 0.000 1 1282 149 TYR CB C 37.61 0.000 1 1283 149 TYR HB2 H 3.45 0.000 2 1284 149 TYR HB3 H 2.50 0.000 2 1285 149 TYR HE1 H 6.81 0.000 1 1286 149 TYR HE2 H 6.81 0.000 1 1287 149 TYR HD1 H 7.23 0.000 1 1288 149 TYR HD2 H 7.23 0.000 1 1289 149 TYR C C 174.30 0.000 1 1290 150 ASP N N 116.96 0.000 1 1291 150 ASP H H 8.12 0.000 1 1292 150 ASP CA C 55.03 0.000 1 1293 150 ASP HA H 3.21 0.000 1 1294 150 ASP CB C 38.67 0.000 1 1295 150 ASP HB2 H 1.73 0.000 2 1296 150 ASP HB3 H 2.30 0.000 2 1297 150 ASP C C 177.49 0.000 1 1298 151 SER N N 115.05 0.000 1 1299 151 SER H H 7.75 0.000 1 1300 151 SER CA C 58.02 0.000 1 1301 151 SER HA H 4.47 0.000 1 1302 151 SER CB C 64.27 0.000 1 1303 151 SER HB2 H 3.75 0.000 2 1304 151 SER HB3 H 3.99 0.000 2 1305 151 SER C C 174.28 0.000 1 1306 152 VAL N N 119.64 0.000 1 1307 152 VAL H H 6.72 0.000 1 1308 152 VAL CA C 63.93 0.000 1 1309 152 VAL HA H 3.62 0.000 1 1310 152 VAL CB C 31.96 0.000 1 1311 152 VAL HB H 1.81 0.000 1 1312 152 VAL HG1 H 0.71 0.000 1 1313 152 VAL HG2 H 0.89 0.000 1 1314 152 VAL CG1 C 20.65 0.000 1 1315 152 VAL CG2 C 23.75 0.000 1 1316 152 VAL C C 175.42 0.000 1 1317 153 ASN N N 127.87 0.000 1 1318 153 ASN H H 8.51 0.000 1 1319 153 ASN CA C 52.47 0.000 1 1320 153 ASN HA H 5.00 0.000 1 1321 153 ASN CB C 40.19 0.000 1 1322 153 ASN HB2 H 2.43 0.000 2 1323 153 ASN HB3 H 2.82 0.000 2 1324 153 ASN ND2 N 111.09 0.000 1 1325 153 ASN HD21 H 7.22 0.000 2 1326 153 ASN HD22 H 6.77 0.000 2 1327 153 ASN C C 174.65 0.000 1 1328 154 MET N N 118.54 0.000 1 1329 154 MET H H 8.94 0.000 1 1330 154 MET CA C 53.98 0.000 1 1331 154 MET HA H 5.60 0.000 1 1332 154 MET CB C 36.28 0.000 1 1333 154 MET HB2 H 1.50 0.000 2 1334 154 MET HB3 H 1.66 0.000 2 1335 154 MET CG C 32.13 0.000 1 1336 154 MET HG2 H 0.70 0.000 2 1337 154 MET HG3 H 2.36 0.000 2 1338 154 MET C C 174.64 0.000 1 1339 155 THR H H 9.34 0.000 1 1340 155 THR N N 118.14 0.000 1 1341 155 THR CA C 61.60 0.000 1 1342 155 THR HA H 4.93 0.000 1 1343 155 THR HB H 3.77 0.000 1 1344 155 THR CG2 C 22.03 0.000 1 1345 155 THR HG2 H 0.36 0.000 1 1346 155 THR CB C 70.22 0.000 1 1347 155 THR C C 172.80 0.000 1 1348 156 ALA N N 126.76 0.000 1 1349 156 ALA H H 8.35 0.000 1 1350 156 ALA CA C 50.70 0.000 1 1351 156 ALA HA H 4.69 0.000 1 1352 156 ALA HB H 1.52 0.000 1 1353 156 ALA CB C 22.02 0.000 1 1354 156 ALA C C 176.88 0.000 1 1355 157 PHE N N 119.18 0.000 1 1356 157 PHE H H 8.38 0.000 1 1357 157 PHE CA C 58.26 0.000 1 1358 157 PHE HA H 4.73 0.000 1 1359 157 PHE CB C 38.25 0.000 1 1360 157 PHE HB2 H 2.92 0.000 2 1361 157 PHE HB3 H 3.57 0.000 2 1362 157 PHE HD1 H 7.02 0.000 1 1363 157 PHE HD2 H 7.02 0.000 1 1364 157 PHE HE1 H 7.13 0.000 1 1365 157 PHE HE2 H 7.13 0.000 1 1366 157 PHE C C 173.70 0.000 1 1367 158 CYS N N 115.35 0.000 1 1368 158 CYS H H 7.99 0.000 1 1369 158 CYS CA C 54.45 0.000 1 1370 158 CYS HA H 5.03 0.000 1 1371 158 CYS CB C 32.42 0.000 1 1372 158 CYS HB2 H 3.37 0.000 1 1373 158 CYS HB3 H 3.37 0.000 1 1374 158 CYS C C 170.47 0.000 1 1375 159 ASP N N 118.08 0.000 1 1376 159 ASP H H 8.21 0.000 1 1377 159 ASP CA C 54.68 0.000 1 1378 159 ASP HA H 5.19 0.000 1 1380 159 ASP HB2 H 2.34 0.000 2 1381 159 ASP HB3 H 2.62 0.000 2 1382 159 ASP C C 176.14 0.000 1 1383 160 PHE N N 112.59 0.000 1 1384 160 PHE H H 8.32 0.000 1 1385 160 PHE CA C 55.39 0.000 1 1386 160 PHE HA H 6.11 0.000 1 1387 160 PHE CB C 43.38 0.000 1 1388 160 PHE HB2 H 3.07 0.000 2 1389 160 PHE HB3 H 3.11 0.000 2 1390 160 PHE HZ H 7.07 0.000 1 1391 160 PHE HD1 H 7.13 0.000 1 1392 160 PHE HD2 H 7.13 0.000 1 1393 160 PHE HE1 H 6.21 0.000 1 1394 160 PHE HE2 H 6.21 0.000 1 1395 160 PHE C C 172.50 0.000 1 1397 161 TYR H H 9.85 0.000 1 1399 161 TYR HA H 5.56 0.000 1 1401 161 TYR HB2 H 2.86 0.000 2 1402 161 TYR HB3 H 3.05 0.000 2 1403 161 TYR HE1 H 6.44 0.000 1 1404 161 TYR HE2 H 6.44 0.000 1 1405 161 TYR HD1 H 6.86 0.000 1 1406 161 TYR HD2 H 6.86 0.000 1 1409 162 ILE H H 9.31 0.000 1 1411 162 ILE HA H 5.80 0.000 1 1413 162 ILE HB H 2.25 0.000 1 1414 162 ILE HG2 H 1.08 0.000 1 1415 162 ILE CG2 C 18.58 0.000 1 1416 162 ILE CG1 C 27.88 0.000 1 1417 162 ILE HG12 H 1.51 0.000 1 1418 162 ILE HG13 H 1.73 0.000 1 1419 162 ILE HD1 H 0.87 0.000 1 1420 162 ILE CD1 C 17.89 0.000 1 1423 163 ILE H H 9.58 0.000 1 1425 163 ILE HA H 5.30 0.000 1 1427 163 ILE HB H 1.93 0.000 1 1428 163 ILE HG2 H 1.13 0.000 1 1429 163 ILE CG2 C 16.52 0.000 1 1430 163 ILE CG1 C 27.88 0.000 1 1431 163 ILE HG12 H 1.43 0.000 1 1432 163 ILE HG13 H 1.80 0.000 1 1433 163 ILE HD1 H 0.92 0.000 1 1434 163 ILE CD1 C 15.14 0.000 1 1437 164 PRO HA H 4.06 0.000 1 1439 164 PRO HB2 H 2.75 0.000 2 1440 164 PRO HB3 H 1.98 0.000 2 1443 165 ARG H H 8.04 0.000 1 1445 165 ARG HA H 3.82 0.000 1 1447 165 ARG HB2 H 1.45 0.000 2 1448 165 ARG HB3 H 1.49 0.000 2 1449 165 ARG HG2 H 1.33 0.000 1 1450 165 ARG HG3 H 1.33 0.000 1 1453 166 GLU H H 9.44 0.000 1 1455 166 GLU HA H 4.08 0.000 1 1457 166 GLU HB2 H 2.06 0.000 1 1458 166 GLU HB3 H 2.06 0.000 1 1459 166 GLU CG C 37.18 0.000 1 1460 166 GLU HG2 H 2.32 0.000 2 1461 166 GLU HG3 H 2.46 0.000 2 1464 167 GLU H H 7.95 0.000 1 1466 167 GLU HA H 4.86 0.000 1 1468 167 GLU HB2 H 2.48 0.000 2 1469 167 GLU HB3 H 1.78 0.000 2 1470 167 GLU CG C 35.11 0.000 1 1471 167 GLU HG2 H 2.16 0.000 2 1472 167 GLU HG3 H 2.30 0.000 2 1475 168 GLU H H 7.81 0.000 1 1477 168 GLU HA H 3.62 0.000 1 1479 168 GLU HB2 H 2.81 0.000 2 1480 168 GLU HB3 H 2.00 0.000 2 1481 168 GLU CG C 26.85 0.000 1 1482 168 GLU HG2 H 2.30 0.000 2 1483 168 GLU HG3 H 2.46 0.000 2 1486 169 SER H H 9.01 0.000 1 1488 169 SER HA H 3.85 0.000 1 1490 169 SER HB2 H 3.45 0.000 1 1491 169 SER HB3 H 3.45 0.000 1 1494 170 THR H H 7.57 0.000 1 1496 170 THR HA H 3.68 0.000 1 1498 170 THR HB H 4.20 0.000 1 1499 170 THR HG2 H 0.83 0.000 1 1500 170 THR CG2 C 22.03 0.000 1 1503 171 CYS H H 7.19 0.000 1 1505 171 CYS HA H 3.44 0.000 1 1507 171 CYS HB2 H 2.10 0.000 2 1508 171 CYS HB3 H 2.89 0.000 2 1511 172 THR H H 8.84 0.000 1 1513 172 THR HA H 3.18 0.000 1 1515 172 THR HB H 4.10 0.000 1 1516 172 THR HG2 H 1.14 0.000 1 1517 172 THR CG2 C 22.72 0.000 1 1520 173 GLU H H 7.29 0.000 1 1522 173 GLU HA H 4.07 0.000 1 1524 173 GLU HB2 H 1.99 0.000 2 1525 173 GLU HB3 H 2.13 0.000 2 1526 173 GLU CG C 34.42 0.000 1 1527 173 GLU HG2 H 2.26 0.000 2 1528 173 GLU HG3 H 2.49 0.000 2 1531 174 TYR H H 7.70 0.000 1 1533 174 TYR HA H 4.76 0.000 1 1535 174 TYR HB2 H 2.63 0.000 2 1536 174 TYR HB3 H 2.96 0.000 2 1537 174 TYR HE1 H 6.58 0.000 1 1538 174 TYR HE2 H 6.58 0.000 1 1539 174 TYR HD1 H 6.74 0.000 1 1540 174 TYR HD2 H 6.74 0.000 1 1543 175 ILE H H 8.47 0.000 1 1545 175 ILE HA H 3.29 0.000 1 1547 175 ILE HB H 1.59 0.000 1 1548 175 ILE HG2 H 0.43 0.000 1 1549 175 ILE CG2 C 17.89 0.000 1 1550 175 ILE CG1 C 25.13 0.000 1 1551 175 ILE HG12 H -0.37 0.000 1 1552 175 ILE HG13 H 1.01 0.000 1 1553 175 ILE HD1 H -0.18 0.000 1 1554 175 ILE CD1 C 9.29 0.000 1 1557 176 ASN H H 8.12 0.000 1 1559 176 ASN HA H 4.56 0.000 1 1561 176 ASN HB2 H 2.84 0.000 2 1562 176 ASN HB3 H 2.31 0.000 2 1563 176 ASN ND2 N 113.08 0.000 1 1564 176 ASN HD21 H 6.93 0.000 2 1565 176 ASN HD22 H 7.35 0.000 2 1568 177 ASN H H 8.39 0.000 1 1570 177 ASN HA H 5.01 0.000 1 1572 177 ASN HB2 H 2.92 0.000 1 1573 177 ASN HB3 H 2.92 0.000 1 1574 177 ASN ND2 N 116.08 0.000 1 1575 177 ASN HD21 H 7.02 0.000 2 1576 177 ASN HD22 H 7.84 0.000 2 1579 178 GLY H H 9.34 0.000 1 1581 178 GLY HA2 H 3.68 0.000 2 1582 178 GLY HA3 H 4.62 0.000 2 1585 179 LEU H H 7.93 0.000 1 1587 179 LEU HA H 3.72 0.000 1 1589 179 LEU HB2 H 1.08 0.000 2 1590 179 LEU HB3 H 1.34 0.000 2 1591 179 LEU CG C 26.85 0.000 1 1592 179 LEU HG H 1.39 0.000 1 1593 179 LEU HD1 H 0.55 0.000 1 1594 179 LEU HD2 H 0.03 0.000 1 1595 179 LEU CD1 C 25.13 0.000 1 1596 179 LEU CD2 C 22.71 0.000 1 stop_ save_ ####################################### # Cited references within the 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