data_5392 #Corrected using PDB structure: 2HDZA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 31 V C 173.13 178.42 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 -0.13 0.33 -0.05 -0.87 -0.01 # #bmr5392.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5392.str file): #HA CA CB CO N HN #N/A +0.10 +0.10 -0.05 -0.87 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.14 +/-0.16 +/-0.17 +/-0.41 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.903 0.969 0.996 0.678 0.744 0.622 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.113 0.576 0.664 0.685 1.629 0.286 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of HMG box 5 in human upstream binding factor ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang W. . . 2 Xu Y. . . 3 Wu J. . . 4 Zeng W. . . 5 Shi Y. . . stop_ _BMRB_accession_number 5392 _BMRB_flat_file_name bmr5392.str _Entry_type new _Submission_date 2002-06-10 _Accession_date 2002-06-10 _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' 469 '15N chemical shifts' 89 '13C chemical shifts' 363 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure and DNA binding property of the fifth HMG box domain in comparison with the first HMG box domain in human upstream binding factor ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 12590579 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang W. . . 2 Xu Y. . . 3 Wu J. . . 4 Zeng W. . . 5 Shi Y. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 7 _Page_first 1930 _Page_last 1938 _Year 2003 loop_ _Keyword "hUBF" "HMG box 5" "DNA binding domain" stop_ save_ ################################## # Molecular system description # ################################## save_system_Upstream_binding_factor_1 _Saveframe_category molecular_system _Mol_system_name "Upstream binding factor 1" _Abbreviation_common Ubf1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "upstream binding factor 1" $UBF1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1L8Y ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_UBF1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBF1 _Name_variant . _Abbreviation_common UBF1 _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GKLPESPKRAEEIWQQSVIG DYLARFKNDRVKALKAMEMT WNNMEKKEKLMWIKKAAEDQ KRYERELSEMRAPPAATNSS KKLE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 LEU 4 PRO 5 GLU 6 SER 7 PRO 8 LYS 9 ARG 10 ALA 11 GLU 12 GLU 13 ILE 14 TRP 15 GLN 16 GLN 17 SER 18 VAL 19 ILE 20 GLY 21 ASP 22 TYR 23 LEU 24 ALA 25 ARG 26 PHE 27 LYS 28 ASN 29 ASP 30 ARG 31 VAL 32 LYS 33 ALA 34 LEU 35 LYS 36 ALA 37 MET 38 GLU 39 MET 40 THR 41 TRP 42 ASN 43 ASN 44 MET 45 GLU 46 LYS 47 LYS 48 GLU 49 LYS 50 LEU 51 MET 52 TRP 53 ILE 54 LYS 55 LYS 56 ALA 57 ALA 58 GLU 59 ASP 60 GLN 61 LYS 62 ARG 63 TYR 64 GLU 65 ARG 66 GLU 67 LEU 68 SER 69 GLU 70 MET 71 ARG 72 ALA 73 PRO 74 PRO 75 ALA 76 ALA 77 THR 78 ASN 79 SER 80 SER 81 LYS 82 LYS 83 LEU 84 GLU stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-06 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 1L8Y "A Chain A, Solution Structure Of Hmg Box 5In Human Upstream Binding Factor" 92.31 91 100 100 2e-42 PDB 1L8Z "A Chain A, Solution Structure Of Hmg Box 5In Human Upstream Binding Factor" 92.31 91 100 100 2e-42 DBJ BAB23701.1 "unnamed protein product [Mus musculus]" 11.17 752 98 100 9e-42 EMBL CAA40016.1 "autoantigen NOR-90 [Homo sapiens]" 11.55 727 98 100 9e-42 EMBL CAA37469.1 "unnamed protein product [Homo sapiens]" 10.99 764 98 100 9e-42 EMBL CAA37548.1 "unnamed protein product [Homo sapiens]" 10.99 764 98 100 9e-42 EMBL CAA43222.1 "transcription factor UBF [Mus musculus]" 10.98 765 98 100 9e-42 GenBank AAC51239.1 "ribosomal RNA upstream bindingtranscription factor" 12.84 654 98 100 9e-42 GenBank AAB38419.1 "putative [Cricetulus griseus]" 11.55 727 98 100 9e-42 GenBank AAH42297.1 "UBTF protein [Homo sapiens]" 11.55 727 98 100 9e-42 GenBank AAB38418.1 "putative [Cricetulus griseus]" 10.99 764 98 100 9e-42 PIR B40439 "UBF transcription factor, short form - rat" 11.55 727 98 100 9e-42 PIR JC5113 "ribosomal transcription factor UBF2 -Chinese hamster" 11.55 727 98 100 9e-42 PIR S18193 "autoantigen NOR-90 - human" 11.55 727 98 100 9e-42 PIR S09318 "transcription factor UBF, nucleolar - human" 10.99 764 98 100 9e-42 PIR S22314 "transcription factor UBF - mouse" 10.98 765 98 100 9e-42 PRF 1608205A "nucleolar transcription factor UBF" 10.99 764 98 100 9e-42 REF NP_055048.1 "upstream binding transcription factor,RNA polymerase I [Homo sapiens]" 10.99 764 98 100 9e-42 REF XP_340914.1 "transcription factor UBF [Rattusnorvegicus]" 10.99 764 98 100 9e-42 REF NP_035681.1 "upstream binding transcription factor,RNA polymerase I; transcription factor UBF [Musmusculus]" 10.98 765 98 100 9e-42 SWISS-PROT P17480 "UBF1_HUMAN Nucleolar transcription factor 1(Upstream binding factor 1) (UBF-1) (Autoantigen NOR-90)" 10.99 764 98 100 9e-42 SWISS-PROT P25977 "UBF1_RAT Nucleolar transcription factor 1(Upstream binding factor 1) (UBF-1)" 10.99 764 98 100 9e-42 SWISS-PROT P25976 "UBF1_MOUSE Nucleolar transcription factor 1(Upstream binding factor 1) (UBF-1)" 10.98 765 98 100 9e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $UBF1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $UBF1 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) PET-22B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBF1 3 mM "[U-15N; U-13C]" NaPO4 45 mM . H20 90 % . D20 10 % . stop_ save_ save_sample2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBF1 3 mM "[U-15N; U-13C]" NaPO4 45 mM . D20 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task "processing" stop_ _Details "F.Delagio and A.Bax" save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Task "data analysis" stop_ _Details "D.S.Garrett" save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task "structure solution" "refinement" stop_ _Details "A.T.Brunger" save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 15N-separated-NOESY 3D 13C-separated-NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . n/a temperature 300 . K 'ionic strength' 45 . mM 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 H2O H 1 'methyl protons' ppm 4.730 internal direct cyclindrical internal parallel_to_Bo 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_shift1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "upstream binding factor 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 GLY CA C 44.89 0.1 1 2 1 GLY HA2 H 3.95 0.05 1 3 1 GLY C C 173.69 0.1 1 4 2 LYS N N 120.20 0.1 1 5 2 LYS H H 8.09 0.05 1 6 2 LYS CA C 55.82 0.1 1 7 2 LYS HA H 4.32 0.05 1 8 2 LYS CB C 33.18 0.1 1 9 2 LYS HB2 H 1.74 0.05 1 10 2 LYS C C 175.74 0.1 1 11 2 LYS CG C 24.62 0.1 1 12 2 LYS HG2 H 1.38 0.05 1 13 2 LYS CD C 29.31 0.1 1 14 2 LYS HD2 H 1.64 0.05 1 15 2 LYS CE C 42.31 0.1 1 16 2 LYS HE2 H 2.95 0.05 1 17 3 LEU N N 123.38 0.1 1 18 3 LEU H H 8.25 0.05 1 19 3 LEU CA C 52.94 0.1 1 20 3 LEU HA H 4.60 0.05 1 21 3 LEU CB C 41.85 0.1 1 22 3 LEU HB2 H 1.62 0.05 1 23 3 LEU CG C 27.31 0.1 1 24 3 LEU HG H 1.68 0.05 1 25 3 LEU CD1 C 25.25 0.1 1 26 3 LEU CD2 C 23.56 0.1 1 27 3 LEU HD1 H 0.94 0.05 1 28 3 LEU HD2 H 0.90 0.05 1 29 4 PRO CA C 62.23 0.1 1 30 4 PRO HA H 4.41 0.05 1 31 4 PRO CB C 31.79 0.1 1 32 4 PRO HB2 H 2.59 0.05 2 33 4 PRO HB3 H 1.80 0.05 2 34 4 PRO C C 175.96 0.1 1 35 4 PRO CG C 27.68 0.1 1 36 4 PRO HG2 H 1.68 0.05 1 37 4 PRO CD C 50.81 0.1 1 38 4 PRO HD2 H 3.40 0.05 1 39 5 GLU N N 121.18 0.1 1 40 5 GLU H H 8.95 0.05 1 41 5 GLU CA C 56.50 0.1 1 42 5 GLU HA H 4.17 0.05 1 43 5 GLU CB C 29.86 0.1 1 44 5 GLU HB2 H 1.92 0.05 2 45 5 GLU HB3 H 1.98 0.05 2 46 5 GLU C C 177.68 0.1 1 47 5 GLU CG C 36.31 0.1 1 48 5 GLU HG2 H 2.36 0.05 1 49 6 SER N N 120.16 0.1 1 50 6 SER H H 8.66 0.05 1 51 6 SER CA C 58.03 0.1 1 52 6 SER HA H 4.03 0.05 1 53 6 SER CB C 61.88 0.1 1 54 6 SER HB2 H 3.78 0.05 2 55 6 SER HB3 H 3.65 0.05 2 56 7 PRO CA C 62.52 0.1 1 57 7 PRO HA H 4.35 0.05 1 58 7 PRO CB C 31.25 0.1 1 59 7 PRO HB2 H 1.86 0.05 2 60 7 PRO HB3 H 1.96 0.05 2 61 7 PRO C C 176.67 0.1 1 62 7 PRO CG C 24.83 0.1 1 63 7 PRO HG2 H 1.38 0.05 1 64 7 PRO CD C 50.80 0.1 1 65 7 PRO HD2 H 3.14 0.05 1 66 8 LYS N N 123.32 0.1 1 67 8 LYS H H 9.01 0.05 1 68 8 LYS CA C 55.42 0.1 1 69 8 LYS HA H 4.30 0.05 1 70 8 LYS CB C 34.49 0.1 1 71 8 LYS HB2 H 1.55 0.05 1 72 8 LYS C C 176.67 0.1 1 73 8 LYS CG C 24.83 0.1 1 74 8 LYS HG2 H 1.38 0.05 1 75 8 LYS CD C 29.05 0.1 1 76 8 LYS HD2 H 1.46 0.05 1 77 8 LYS CE C 45.48 0.1 1 78 8 LYS HE2 H 2.90 0.05 1 79 9 ARG N N 119.09 0.1 1 80 9 ARG H H 8.75 0.05 1 81 9 ARG CA C 55.41 0.1 1 82 9 ARG HA H 4.35 0.05 1 83 9 ARG CB C 31.33 0.1 1 84 9 ARG HB2 H 1.62 0.05 2 85 9 ARG HB3 H 2.06 0.05 2 86 9 ARG C C 177.61 0.1 1 87 9 ARG CG C 28.18 0.1 1 88 9 ARG HG2 H 1.71 0.05 1 89 9 ARG CD C 43.51 0.1 1 90 9 ARG HD2 H 3.21 0.05 1 91 10 ALA N N 124.08 0.1 1 92 10 ALA H H 9.05 0.05 1 93 10 ALA CA C 56.35 0.1 1 94 10 ALA HA H 3.92 0.05 1 95 10 ALA CB C 18.83 0.1 1 96 10 ALA HB H 1.60 0.05 1 97 10 ALA C C 177.93 0.1 1 98 11 GLU N N 114.58 0.1 1 99 11 GLU H H 8.86 0.05 1 100 11 GLU CA C 58.42 0.1 1 101 11 GLU HA H 2.05 0.05 1 102 11 GLU CB C 28.90 0.1 1 103 11 GLU HB2 H 1.04 0.05 2 104 11 GLU HB3 H 0.97 0.05 2 105 11 GLU C C 177.97 0.1 1 106 11 GLU CG C 34.46 0.1 1 107 11 GLU HG2 H 1.54 0.05 1 108 12 GLU N N 116.13 0.1 1 109 12 GLU H H 6.73 0.05 1 110 12 GLU CA C 58.49 0.1 1 111 12 GLU HA H 3.76 0.05 1 112 12 GLU CB C 30.20 0.1 1 113 12 GLU HB2 H 2.20 0.05 2 114 12 GLU HB3 H 1.91 0.05 2 115 12 GLU C C 178.76 0.1 1 116 12 GLU CG C 37.23 0.1 1 117 12 GLU HG2 H 2.09 0.05 1 118 13 ILE N N 120.60 0.1 1 119 13 ILE H H 7.89 0.05 1 120 13 ILE CA C 65.46 0.1 1 121 13 ILE HA H 3.59 0.05 1 122 13 ILE CB C 38.56 0.1 1 123 13 ILE HB H 2.05 0.05 1 124 13 ILE C C 178.67 0.1 1 125 13 ILE CG1 C 29.34 0.1 1 126 13 ILE CG2 C 18.28 0.1 1 127 13 ILE HG12 H 1.80 0.05 1 128 13 ILE HG2 H 1.28 0.05 1 129 13 ILE CD1 C 13.37 0.1 1 130 13 ILE HD1 H 0.84 0.05 1 131 14 TRP N N 121.24 0.1 1 132 14 TRP H H 8.03 0.05 1 133 14 TRP CA C 61.89 0.1 1 134 14 TRP HA H 2.61 0.05 1 135 14 TRP CB C 27.38 0.1 1 136 14 TRP HB2 H 1.93 0.05 1 137 14 TRP C C 178.85 0.1 1 138 14 TRP NE1 N 131.09 0.1 1 139 14 TRP HH2 H 7.17 0.05 1 140 14 TRP HD1 H 5.97 0.05 1 141 14 TRP HZ2 H 7.57 0.05 1 142 14 TRP HZ3 H 6.88 0.05 1 143 14 TRP HE1 H 10.22 0.05 1 144 14 TRP HE3 H 6.28 0.05 1 145 15 GLN N N 118.04 0.1 1 146 15 GLN H H 8.47 0.05 1 147 15 GLN CA C 58.76 0.1 1 148 15 GLN HA H 2.81 0.05 1 149 15 GLN CB C 27.83 0.1 1 150 15 GLN HB2 H 1.48 0.05 1 151 15 GLN C C 177.80 0.1 1 152 15 GLN CG C 34.13 0.1 1 153 15 GLN HG2 H 2.15 0.05 1 154 15 GLN CD C 179.40 0.1 1 155 15 GLN NE2 N 109.35 0.1 1 156 15 GLN HE21 H 6.54 0.05 2 157 15 GLN HE22 H 7.45 0.05 2 158 16 GLN N N 113.63 0.1 1 159 16 GLN H H 7.49 0.05 1 160 16 GLN CA C 58.09 0.1 1 161 16 GLN HA H 3.80 0.05 1 162 16 GLN CB C 27.96 0.1 1 163 16 GLN HB2 H 2.05 0.05 1 164 16 GLN C C 177.37 0.1 1 165 16 GLN CG C 34.00 0.1 1 166 16 GLN HG2 H 2.42 0.05 2 167 16 GLN HG3 H 2.47 0.05 2 168 16 GLN CD C 179.40 0.1 1 169 16 GLN NE2 N 109.35 0.1 1 170 16 GLN HE21 H 6.54 0.05 2 171 16 GLN HE22 H 7.45 0.05 2 172 17 SER N N 113.51 0.1 1 173 17 SER H H 7.44 0.05 1 174 17 SER CA C 60.68 0.1 1 175 17 SER HA H 4.34 0.05 1 176 17 SER CB C 63.76 0.1 1 177 17 SER HB2 H 4.04 0.05 1 178 17 SER HB3 H 3.95 0.05 1 179 17 SER C C 175.83 0.1 1 180 18 VAL N N 110.61 0.1 1 181 18 VAL H H 6.81 0.05 1 182 18 VAL CA C 61.75 0.1 1 183 18 VAL HA H 4.68 0.05 1 184 18 VAL CB C 33.22 0.1 1 185 18 VAL HB H 2.41 0.05 1 186 18 VAL C C 178.15 0.1 1 187 18 VAL CG1 C 20.58 0.1 1 188 18 VAL CG2 C 17.00 0.1 1 189 18 VAL HG1 H 0.56 0.05 1 190 18 VAL HG2 H -0.34 0.05 1 191 19 ILE N N 122.65 0.1 1 192 19 ILE H H 7.99 0.05 1 193 19 ILE CA C 64.33 0.1 1 194 19 ILE HA H 4.11 0.05 1 195 19 ILE CB C 36.83 0.1 1 196 19 ILE HB H 1.80 0.05 1 197 19 ILE C C 175.82 0.1 1 198 19 ILE CG1 C 29.20 0.1 1 199 19 ILE CG2 C 16.39 0.1 1 200 19 ILE HG13 H 1.13 0.05 2 201 19 ILE HG12 H 1.22 0.05 2 202 19 ILE HG2 H 0.89 0.05 1 203 19 ILE CD1 C 14.26 0.1 1 204 19 ILE HD1 H 0.72 0.05 1 205 20 GLY N N 108.58 0.1 1 206 20 GLY H H 8.47 0.05 1 207 20 GLY CA C 47.24 0.1 1 208 20 GLY HA2 H 3.83 0.05 2 209 20 GLY HA3 H 3.72 0.05 2 210 20 GLY C C 176.86 0.1 1 211 21 ASP N N 121.69 0.1 1 212 21 ASP H H 7.79 0.05 1 213 21 ASP CA C 56.96 0.1 1 214 21 ASP HA H 4.43 0.05 1 215 21 ASP CB C 41.00 0.1 1 216 21 ASP HB2 H 2.66 0.05 2 217 21 ASP HB3 H 2.82 0.05 2 218 21 ASP C C 179.00 0.1 1 219 22 TYR N N 118.74 0.1 1 220 22 TYR HD1 H 7.31 0.05 1 221 22 TYR HD2 H 7.31 0.05 1 222 22 TYR H H 8.08 0.05 1 223 22 TYR HE1 H 6.78 0.05 1 224 22 TYR HE2 H 6.78 0.05 1 225 22 TYR CA C 63.10 0.1 1 226 22 TYR HA H 4.00 0.05 1 227 22 TYR CB C 38.82 0.1 1 228 22 TYR HB2 H 3.16 0.05 2 229 22 TYR HB3 H 2.80 0.05 2 230 22 TYR C C 178.44 0.1 1 231 23 LEU N N 118.94 0.1 1 232 23 LEU H H 9.22 0.05 1 233 23 LEU CA C 58.59 0.1 1 234 23 LEU HA H 3.84 0.05 1 235 23 LEU CB C 40.88 0.1 1 236 23 LEU HB2 H 1.87 0.05 2 237 23 LEU HB3 H 1.52 0.05 2 238 23 LEU C C 179.23 0.1 1 239 23 LEU CG C 26.76 0.1 1 240 23 LEU HG H 1.69 0.05 1 241 23 LEU CD1 C 25.77 0.1 1 242 23 LEU CD2 C 21.95 0.1 1 243 23 LEU HD1 H 0.82 0.05 1 244 23 LEU HD2 H 0.63 0.05 1 245 24 ALA N N 119.33 0.1 1 246 24 ALA H H 7.53 0.05 1 247 24 ALA CA C 54.98 0.1 1 248 24 ALA HA H 4.14 0.05 1 249 24 ALA CB C 17.62 0.1 1 250 24 ALA HB H 1.47 0.05 1 251 24 ALA C C 181.40 0.1 1 252 25 ARG N N 118.52 0.1 1 253 25 ARG H H 7.84 0.05 1 254 25 ARG CA C 58.77 0.1 1 255 25 ARG HA H 3.83 0.05 1 256 25 ARG CB C 30.33 0.1 1 257 25 ARG HB2 H 1.40 0.05 2 258 25 ARG HB3 H 1.61 0.05 2 259 25 ARG C C 177.44 0.1 1 260 25 ARG CG C 26.94 0.1 1 261 25 ARG HG2 H 0.95 0.05 2 262 25 ARG HG3 H 1.38 0.05 2 263 25 ARG CD C 43.85 0.1 1 264 25 ARG HD2 H 2.70 0.05 2 265 25 ARG HD3 H 2.78 0.05 2 266 26 PHE N N 113.52 0.1 1 267 26 PHE H H 7.70 0.05 1 268 26 PHE CA C 58.15 0.1 1 269 26 PHE HD1 H 7.53 0.05 1 270 26 PHE HD2 H 7.53 0.05 1 271 26 PHE HE1 H 7.31 0.05 1 272 26 PHE HE2 H 7.31 0.05 1 273 26 PHE HA H 4.63 0.05 1 274 26 PHE CB C 37.69 0.1 1 275 26 PHE HB2 H 2.67 0.05 2 276 26 PHE HB3 H 3.62 0.05 2 277 26 PHE C C 175.11 0.1 1 278 27 LYS N N 118.26 0.1 1 279 27 LYS H H 7.85 0.05 1 280 27 LYS CA C 57.36 0.1 1 281 27 LYS HA H 3.92 0.05 1 282 27 LYS CB C 29.02 0.1 1 283 27 LYS HB2 H 1.89 0.05 1 284 27 LYS C C 176.11 0.1 1 285 27 LYS CG C 25.17 0.1 1 286 27 LYS HG2 H 0.77 0.05 2 287 27 LYS HG3 H 1.34 0.05 2 288 27 LYS CD C 29.26 0.1 1 289 27 LYS HD2 H 1.67 0.05 1 290 27 LYS CE C 42.38 0.1 1 291 27 LYS HE2 H 2.98 0.05 1 292 28 ASN N N 109.06 0.1 1 293 28 ASN H H 9.36 0.05 1 294 28 ASN CA C 54.64 0.1 1 295 28 ASN HA H 4.00 0.05 1 296 28 ASN CB C 37.27 0.1 1 297 28 ASN HB2 H 3.08 0.05 2 298 28 ASN HB3 H 2.90 0.05 2 299 28 ASN C C 173.61 0.1 1 300 28 ASN CG C 178.45 0.1 1 301 28 ASN ND2 N 112.31 0.1 1 302 28 ASN HD21 H 7.54 0.05 2 303 28 ASN HD22 H 6.76 0.05 2 304 29 ASP N N 118.34 0.1 1 305 29 ASP H H 7.55 0.05 1 306 29 ASP CA C 53.45 0.1 1 307 29 ASP HA H 4.66 0.05 1 308 29 ASP CB C 40.59 0.1 1 309 29 ASP HB2 H 3.23 0.05 2 310 29 ASP HB3 H 2.58 0.05 2 311 29 ASP C C 175.33 0.1 1 312 30 ARG N N 126.36 0.1 1 313 30 ARG H H 8.38 0.05 1 314 30 ARG CA C 59.54 0.1 1 315 30 ARG HA H 3.66 0.05 1 316 30 ARG CB C 30.40 0.1 1 317 30 ARG HB2 H 1.77 0.05 1 318 30 ARG C C 177.40 0.1 1 319 30 ARG CG C 27.91 0.1 1 320 30 ARG HG2 H 1.54 0.05 1 321 30 ARG CD C 43.07 0.1 1 322 30 ARG HD2 H 3.15 0.05 1 323 31 VAL N N 117.68 0.1 1 324 31 VAL H H 7.82 0.05 1 325 31 VAL CA C 66.41 0.1 1 326 31 VAL HA H 3.50 0.05 1 327 31 VAL CB C 31.30 0.1 1 328 31 VAL HB H 2.15 0.05 1 329 31 VAL C C 173.13 0.1 1 330 31 VAL CG1 C 22.83 0.1 1 331 31 VAL CG2 C 20.37 0.1 1 332 31 VAL HG1 H 0.99 0.05 1 333 31 VAL HG2 H 0.85 0.05 1 334 32 LYS N N 118.47 0.1 1 335 32 LYS H H 7.60 0.05 1 336 32 LYS CA C 59.44 0.1 1 337 32 LYS HA H 3.65 0.05 1 338 32 LYS CB C 32.88 0.1 1 339 32 LYS HB2 H 1.26 0.05 2 340 32 LYS HB3 H 1.51 0.05 2 341 32 LYS C C 179.24 0.1 1 342 32 LYS CG C 26.35 0.1 1 343 32 LYS HG2 H 1.14 0.05 2 344 32 LYS HG3 H 1.42 0.05 2 345 32 LYS CD C 30.36 0.1 1 346 32 LYS HD2 H 1.65 0.05 1 347 32 LYS CE C 42.18 0.1 1 348 32 LYS HE2 H 2.97 0.05 1 349 33 ALA N N 120.00 0.1 1 350 33 ALA H H 8.19 0.05 1 351 33 ALA CA C 55.44 0.1 1 352 33 ALA HA H 3.70 0.05 1 353 33 ALA CB C 17.98 0.1 1 354 33 ALA HB H 1.32 0.05 1 355 33 ALA C C 178.41 0.1 1 356 34 LEU N N 116.95 0.1 1 357 34 LEU H H 8.28 0.05 1 358 34 LEU CA C 57.95 0.1 1 359 34 LEU HA H 3.95 0.05 1 360 34 LEU CB C 41.00 0.1 1 361 34 LEU HB2 H 1.73 0.05 2 362 34 LEU HB3 H 1.47 0.05 2 363 34 LEU C C 179.80 0.1 1 364 34 LEU CG C 27.52 0.1 1 365 34 LEU HG H 1.64 0.05 1 366 34 LEU CD1 C 24.66 0.1 1 367 34 LEU CD2 C 22.90 0.1 1 368 34 LEU HD1 H 0.77 0.05 1 369 34 LEU HD2 H 0.74 0.05 1 370 35 LYS N N 118.63 0.1 1 371 35 LYS H H 7.60 0.05 1 372 35 LYS CA C 58.56 0.1 1 373 35 LYS HA H 4.05 0.05 1 374 35 LYS CB C 31.63 0.1 1 375 35 LYS HB2 H 1.77 0.05 1 376 35 LYS C C 179.08 0.1 1 377 35 LYS CG C 24.84 0.1 1 378 35 LYS HG2 H 1.47 0.05 1 379 35 LYS CD C 28.23 0.1 1 380 35 LYS HD2 H 1.62 0.05 1 381 35 LYS CE C 42.14 0.1 1 382 35 LYS HE2 H 2.88 0.05 1 383 36 ALA N N 121.10 0.1 1 384 36 ALA H H 7.68 0.05 1 385 36 ALA CA C 55.10 0.1 1 386 36 ALA HA H 3.93 0.05 1 387 36 ALA CB C 19.00 0.1 1 388 36 ALA HB H 1.62 0.05 1 389 36 ALA C C 181.02 0.1 1 390 37 MET N N 119.63 0.1 1 391 37 MET H H 8.44 0.05 1 392 37 MET CA C 60.31 0.1 1 393 37 MET HA H 3.70 0.05 1 394 37 MET CB C 33.35 0.1 1 395 37 MET HB2 H 2.05 0.05 2 396 37 MET HB3 H 1.99 0.05 2 397 37 MET C C 178.07 0.1 1 398 37 MET CG C 31.17 0.1 1 399 37 MET HG2 H 1.78 0.05 2 400 37 MET HG3 H 0.76 0.05 2 401 37 MET HE H 1.55 0.05 1 402 38 GLU N N 120.72 0.1 1 403 38 GLU H H 8.32 0.05 1 404 38 GLU CA C 59.95 0.1 1 405 38 GLU HA H 4.06 0.05 1 406 38 GLU CB C 29.63 0.1 1 407 38 GLU HB2 H 2.12 0.05 1 408 38 GLU C C 178.68 0.1 1 409 38 GLU CG C 36.56 0.1 1 410 38 GLU HG2 H 2.45 0.05 1 411 39 MET N N 117.05 0.1 1 412 39 MET H H 7.66 0.05 1 413 39 MET CA C 58.55 0.1 1 414 39 MET HA H 4.19 0.05 1 415 39 MET CB C 31.96 0.1 1 416 39 MET HB2 H 2.62 0.05 2 417 39 MET HB3 H 2.22 0.05 2 418 39 MET C C 178.53 0.1 1 419 39 MET CG C 32.30 0.1 1 420 39 MET HG2 H 2.71 0.05 1 421 40 THR N N 116.56 0.1 1 422 40 THR H H 8.33 0.05 1 423 40 THR CA C 66.77 0.1 1 424 40 THR HA H 3.92 0.05 1 425 40 THR CB C 68.92 0.1 1 426 40 THR HB H 4.53 0.05 1 427 40 THR C C 176.76 0.1 1 428 40 THR CG2 C 22.69 0.1 1 429 40 THR HG2 H 1.41 0.05 1 430 41 TRP N N 121.37 0.1 1 431 41 TRP H H 8.57 0.05 1 432 41 TRP CA C 60.21 0.1 1 433 41 TRP HA H 3.57 0.05 1 434 41 TRP CB C 29.01 0.1 1 435 41 TRP HB2 H 2.91 0.05 2 436 41 TRP HB3 H 2.99 0.05 2 437 41 TRP C C 178.37 0.1 1 438 41 TRP NE1 N 128.05 0.1 1 439 41 TRP HZ2 H 7.85 0.05 1 440 41 TRP HD1 H 5.98 0.05 1 441 41 TRP HZ3 H 7.43 0.05 1 442 41 TRP HH2 H 7.59 0.05 1 443 41 TRP HE1 H 9.87 0.05 1 444 41 TRP HE3 H 7.13 0.05 1 445 42 ASN N N 115.04 0.1 1 446 42 ASN H H 8.17 0.05 1 447 42 ASN CA C 55.59 0.1 1 448 42 ASN HA H 4.21 0.05 1 449 42 ASN CB C 38.10 0.1 1 450 42 ASN HB2 H 2.75 0.05 2 451 42 ASN HB3 H 2.84 0.05 2 452 42 ASN C C 176.51 0.1 1 453 42 ASN CG C 176.35 0.1 1 454 42 ASN ND2 N 112.43 0.1 1 455 42 ASN HD21 H 7.09 0.05 2 456 42 ASN HD22 H 7.52 0.05 2 457 43 ASN N N 114.96 0.1 1 458 43 ASN H H 7.46 0.05 1 459 43 ASN CA C 52.89 0.1 1 460 43 ASN HA H 4.66 0.05 1 461 43 ASN CB C 39.62 0.1 1 462 43 ASN HB2 H 2.63 0.05 2 463 43 ASN HB3 H 2.87 0.05 2 464 43 ASN C C 174.30 0.1 1 465 43 ASN CG C 177.38 0.1 1 466 43 ASN ND2 N 112.41 0.1 1 467 43 ASN HD21 H 7.63 0.05 2 468 43 ASN HD22 H 6.92 0.05 2 469 44 MET N N 122.62 0.1 1 470 44 MET H H 6.99 0.05 1 471 44 MET CA C 56.85 0.1 1 472 44 MET HA H 3.92 0.05 1 473 44 MET CB C 34.01 0.1 1 474 44 MET HB2 H 1.74 0.05 2 475 44 MET HB3 H 1.28 0.05 2 476 44 MET C C 175.92 0.1 1 477 44 MET CG C 31.40 0.1 1 478 44 MET HG2 H 2.39 0.05 1 479 45 GLU N N 125.03 0.1 1 480 45 GLU H H 8.87 0.05 1 481 45 GLU CA C 56.64 0.1 1 482 45 GLU HA H 4.10 0.05 1 483 45 GLU CB C 30.17 0.1 1 484 45 GLU HB2 H 2.22 0.05 2 485 45 GLU HB3 H 1.99 0.05 2 486 45 GLU C C 177.57 0.1 1 487 45 GLU CG C 36.86 0.1 1 488 45 GLU HG2 H 2.41 0.05 1 489 46 LYS N N 123.24 0.1 1 490 46 LYS H H 8.64 0.05 1 491 46 LYS CA C 60.45 0.1 1 492 46 LYS HA H 3.67 0.05 1 493 46 LYS CB C 32.00 0.1 1 494 46 LYS HB2 H 1.77 0.05 2 495 46 LYS HB3 H 1.82 0.05 2 496 46 LYS C C 178.63 0.1 1 497 46 LYS CG C 25.00 0.1 1 498 46 LYS HG2 H 1.38 0.05 2 499 46 LYS HG3 H 1.44 0.05 2 500 46 LYS CD C 29.33 0.1 1 501 46 LYS HD2 H 1.64 0.05 1 502 46 LYS CE C 42.02 0.1 1 503 46 LYS HE2 H 2.93 0.05 1 504 47 LYS N N 115.63 0.1 1 505 47 LYS H H 8.70 0.05 1 506 47 LYS CA C 59.47 0.1 1 507 47 LYS HA H 3.96 0.05 1 508 47 LYS CB C 31.72 0.1 1 509 47 LYS HB2 H 1.90 0.05 2 510 47 LYS HB3 H 1.75 0.05 2 511 47 LYS C C 178.21 0.1 1 512 47 LYS CG C 24.94 0.1 1 513 47 LYS HG2 H 1.36 0.05 1 514 47 LYS CD C 29.71 0.1 1 515 47 LYS HD2 H 1.66 0.05 1 516 47 LYS CE C 41.97 0.1 1 517 47 LYS HE2 H 2.95 0.05 1 518 48 GLU N N 118.38 0.1 1 519 48 GLU H H 7.21 0.05 1 520 48 GLU CA C 58.15 0.1 1 521 48 GLU HA H 4.19 0.05 1 522 48 GLU CB C 29.97 0.1 1 523 48 GLU HB2 H 2.07 0.05 1 524 48 GLU C C 177.83 0.1 1 525 48 GLU CG C 36.82 0.1 1 526 48 GLU HG2 H 2.53 0.05 2 527 48 GLU HG3 H 2.41 0.05 2 528 49 LYS N N 117.77 0.1 1 529 49 LYS H H 7.86 0.05 1 530 49 LYS CA C 59.68 0.1 1 531 49 LYS HA H 4.04 0.05 1 532 49 LYS CB C 32.31 0.1 1 533 49 LYS HB2 H 1.37 0.05 2 534 49 LYS HB3 H 1.58 0.05 2 535 49 LYS C C 178.60 0.1 1 536 49 LYS CG C 25.55 0.1 1 537 49 LYS HG2 H 0.65 0.05 2 538 49 LYS HG3 H 0.81 0.05 2 539 49 LYS CD C 28.77 0.1 1 540 49 LYS HD2 H 0.99 0.05 2 541 49 LYS HD3 H 1.04 0.05 2 542 49 LYS CE C 41.90 0.1 1 543 49 LYS HE2 H 1.86 0.05 2 544 49 LYS HE3 H 0.95 0.05 2 545 50 LEU N N 116.74 0.1 1 546 50 LEU H H 7.86 0.05 1 547 50 LEU CA C 58.11 0.1 1 548 50 LEU HA H 4.02 0.05 1 549 50 LEU CB C 41.73 0.1 1 550 50 LEU HB2 H 1.57 0.05 2 551 50 LEU HB3 H 1.75 0.05 2 552 50 LEU C C 178.74 0.1 1 553 50 LEU CG C 26.93 0.1 1 554 50 LEU HG H 1.75 0.05 1 555 50 LEU CD1 C 24.44 0.1 1 556 50 LEU CD2 C 23.70 0.1 1 557 50 LEU HD1 H 0.89 0.05 1 558 50 LEU HD2 H 0.57 0.05 1 559 51 MET N N 116.50 0.1 1 560 51 MET H H 7.85 0.05 1 561 51 MET CA C 58.73 0.1 1 562 51 MET HA H 3.99 0.05 1 563 51 MET CB C 31.44 0.1 1 564 51 MET HB2 H 1.85 0.05 2 565 51 MET HB3 H 1.64 0.05 2 566 51 MET C C 177.96 0.1 1 567 51 MET CG C 31.02 0.1 1 568 51 MET HG2 H 1.97 0.05 1 569 52 TRP N N 121.93 0.1 1 570 52 TRP H H 7.26 0.05 1 571 52 TRP CA C 58.97 0.1 1 572 52 TRP HA H 4.50 0.05 1 573 52 TRP CB C 29.35 0.1 1 574 52 TRP HB2 H 3.55 0.05 1 575 52 TRP C C 178.23 0.1 1 576 52 TRP NE1 N 131.23 0.1 1 577 52 TRP HZ2 H 7.45 0.05 1 578 52 TRP HZ3 H 5.93 0.05 1 579 52 TRP HH2 H 6.92 0.05 1 580 52 TRP HD1 H 7.54 0.05 1 581 52 TRP HE3 H 7.16 0.05 1 582 52 TRP HE1 H 10.99 0.05 1 583 53 ILE N N 121.79 0.1 1 584 53 ILE H H 8.41 0.05 1 585 53 ILE CA C 65.63 0.1 1 586 53 ILE HA H 3.87 0.05 1 587 53 ILE CB C 38.32 0.1 1 588 53 ILE HB H 2.06 0.05 1 589 53 ILE C C 179.38 0.1 1 590 53 ILE CG1 C 29.31 0.1 1 591 53 ILE HG13 H 1.81 0.05 2 592 53 ILE HG12 H 1.28 0.05 2 593 53 ILE HG2 H 1.01 0.05 1 594 53 ILE CG2 C 16.87 0.1 1 595 53 ILE CD1 C 13.33 0.1 1 596 53 ILE HD1 H 0.89 0.05 1 597 54 LYS N N 121.06 0.1 1 598 54 LYS H H 8.41 0.05 1 599 54 LYS CA C 59.80 0.1 1 600 54 LYS HA H 4.24 0.05 1 601 54 LYS CB C 32.00 0.1 1 602 54 LYS HB2 H 1.92 0.05 2 603 54 LYS HB3 H 1.64 0.05 2 604 54 LYS C C 179.48 0.1 1 605 54 LYS CG C 25.46 0.1 1 606 54 LYS HG2 H 1.38 0.05 1 607 54 LYS CD C 29.21 0.1 1 608 54 LYS HD2 H 1.63 0.05 1 609 54 LYS CE C 42.17 0.1 1 610 54 LYS HE2 H 2.91 0.05 1 611 55 LYS N N 118.50 0.1 1 612 55 LYS H H 7.73 0.05 1 613 55 LYS CA C 59.75 0.1 1 614 55 LYS HA H 4.15 0.05 1 615 55 LYS CB C 32.48 0.1 1 616 55 LYS HB2 H 2.05 0.05 2 617 55 LYS HB3 H 2.17 0.05 2 618 55 LYS C C 179.91 0.1 1 619 55 LYS CG C 26.00 0.1 1 620 55 LYS HG2 H 1.54 0.05 2 621 55 LYS HG3 H 1.61 0.05 2 622 55 LYS CD C 29.83 0.1 1 623 55 LYS HD2 H 1.51 0.05 1 624 55 LYS CE C 41.98 0.1 1 625 55 LYS HE2 H 2.65 0.05 2 626 55 LYS HE3 H 2.73 0.05 2 627 56 ALA N N 123.51 0.1 1 628 56 ALA H H 8.42 0.05 1 629 56 ALA CA C 55.34 0.1 1 630 56 ALA HA H 4.17 0.05 1 631 56 ALA CB C 17.53 0.1 1 632 56 ALA HB H 1.64 0.05 1 633 56 ALA C C 180.24 0.1 1 634 57 ALA N N 123.90 0.1 1 635 57 ALA H H 8.29 0.05 1 636 57 ALA CA C 55.31 0.1 1 637 57 ALA HA H 4.30 0.05 1 638 57 ALA CB C 17.36 0.1 1 639 57 ALA HB H 1.61 0.05 1 640 57 ALA C C 181.42 0.1 1 641 58 GLU N N 118.38 0.1 1 642 58 GLU H H 8.23 0.05 1 643 58 GLU CA C 58.96 0.1 1 644 58 GLU HA H 4.09 0.05 1 645 58 GLU CB C 29.03 0.1 1 646 58 GLU HB2 H 2.24 0.05 2 647 58 GLU HB3 H 2.13 0.05 2 648 58 GLU C C 179.32 0.1 1 649 58 GLU CG C 36.47 0.1 1 650 58 GLU HG2 H 2.48 0.05 2 651 58 GLU HG3 H 2.34 0.05 2 652 59 ASP N N 121.59 0.1 1 653 59 ASP H H 8.25 0.05 1 654 59 ASP CA C 57.08 0.1 1 655 59 ASP HA H 4.87 0.05 1 656 59 ASP CB C 41.39 0.1 1 657 59 ASP HB2 H 2.89 0.05 2 658 59 ASP HB3 H 2.76 0.05 2 659 59 ASP C C 178.06 0.1 1 660 60 GLN N N 119.05 0.1 1 661 60 GLN H H 8.07 0.05 1 662 60 GLN CA C 58.84 0.1 1 663 60 GLN HA H 4.01 0.05 1 664 60 GLN CB C 27.40 0.1 1 665 60 GLN HB2 H 2.27 0.05 1 666 60 GLN C C 177.93 0.1 1 667 60 GLN CG C 32.96 0.1 1 668 60 GLN HG2 H 2.42 0.05 1 669 60 GLN CD C 179.41 0.1 1 670 60 GLN NE2 N 112.21 0.1 1 671 60 GLN HE22 H 6.82 0.05 2 672 60 GLN HE21 H 8.05 0.05 2 673 61 LYS N N 118.04 0.1 1 674 61 LYS H H 7.60 0.05 1 675 61 LYS CA C 59.01 0.1 1 676 61 LYS HA H 4.11 0.05 1 677 61 LYS CB C 31.87 0.1 1 678 61 LYS HB2 H 1.98 0.05 2 679 61 LYS HB3 H 1.92 0.05 2 680 61 LYS C C 179.02 0.1 1 681 61 LYS CG C 25.18 0.1 1 682 61 LYS HG2 H 1.65 0.05 2 683 61 LYS HG3 H 1.53 0.05 2 684 61 LYS CD C 29.16 0.1 1 685 61 LYS HD2 H 1.70 0.05 1 686 61 LYS CE C 42.19 0.1 1 687 61 LYS HE2 H 2.97 0.05 1 688 62 ARG N N 121.69 0.1 1 689 62 ARG H H 8.07 0.05 1 690 62 ARG CA C 59.30 0.1 1 691 62 ARG HA H 3.98 0.05 1 692 62 ARG CB C 27.06 0.1 1 693 62 ARG HB2 H 2.01 0.05 1 694 62 ARG C C 178.18 0.1 1 695 62 ARG CG C 25.27 0.1 1 696 62 ARG HG2 H 1.42 0.05 1 697 62 ARG CD C 45.18 0.1 1 698 62 ARG HD2 H 3.67 0.05 1 699 63 TYR N N 120.66 0.1 1 700 63 TYR H H 8.20 0.05 1 701 63 TYR CA C 61.98 0.1 1 702 63 TYR HA H 4.05 0.05 1 703 63 TYR CB C 38.62 0.1 1 704 63 TYR HB2 H 2.97 0.05 2 705 63 TYR HB3 H 3.21 0.05 2 706 63 TYR HD1 H 7.14 0.05 1 707 63 TYR HD2 H 7.14 0.05 1 708 63 TYR HE1 H 6.73 0.05 1 709 63 TYR HE2 H 6.73 0.05 1 710 63 TYR C C 176.14 0.1 1 711 64 GLU N N 116.50 0.1 1 712 64 GLU H H 8.29 0.05 1 713 64 GLU CA C 59.46 0.1 1 714 64 GLU HA H 3.67 0.05 1 715 64 GLU CB C 29.43 0.1 1 716 64 GLU HB2 H 2.07 0.05 1 717 64 GLU C C 179.68 0.1 1 718 64 GLU CG C 36.93 0.1 1 719 64 GLU HG2 H 2.70 0.05 2 720 64 GLU HG3 H 2.34 0.05 2 721 65 ARG N N 120.38 0.1 1 722 65 ARG H H 8.23 0.05 1 723 65 ARG CA C 59.38 0.1 1 724 65 ARG HA H 4.07 0.05 1 725 65 ARG CB C 29.54 0.1 1 726 65 ARG HB2 H 2.01 0.05 2 727 65 ARG HB3 H 1.92 0.05 2 728 65 ARG C C 179.09 0.1 1 729 65 ARG CG C 27.19 0.1 1 730 65 ARG HG2 H 1.67 0.05 2 731 65 ARG HG3 H 1.54 0.05 2 732 65 ARG CD C 43.39 0.1 1 733 65 ARG HD2 H 3.22 0.05 1 734 66 GLU N N 119.37 0.1 1 735 66 GLU H H 8.51 0.05 1 736 66 GLU CA C 59.80 0.1 1 737 66 GLU HA H 3.91 0.05 1 738 66 GLU CB C 29.78 0.1 1 739 66 GLU HB2 H 2.07 0.05 2 740 66 GLU HB3 H 1.84 0.05 2 741 66 GLU C C 179.92 0.1 1 742 66 GLU CG C 37.73 0.1 1 743 66 GLU HG2 H 2.13 0.05 2 744 66 GLU HG3 H 2.59 0.05 2 745 67 LEU N N 119.88 0.1 1 746 67 LEU H H 8.51 0.05 1 747 67 LEU CA C 57.62 0.1 1 748 67 LEU HA H 3.83 0.05 1 749 67 LEU CB C 41.98 0.1 1 750 67 LEU HB2 H 1.29 0.05 2 751 67 LEU HB3 H 1.38 0.05 2 752 67 LEU C C 179.35 0.1 1 753 67 LEU CG C 26.64 0.1 1 754 67 LEU HG H 1.24 0.05 1 755 67 LEU CD1 C 24.46 0.1 1 756 67 LEU CD2 C 24.69 0.1 1 757 67 LEU HD1 H 0.70 0.05 1 758 67 LEU HD2 H 0.61 0.05 1 759 68 SER N N 113.20 0.1 1 760 68 SER H H 7.71 0.05 1 761 68 SER CA C 61.08 0.1 1 762 68 SER HA H 4.16 0.05 1 763 68 SER CB C 63.02 0.1 1 764 68 SER HB2 H 3.98 0.05 1 765 68 SER C C 176.45 0.1 1 766 69 GLU N N 119.65 0.1 1 767 69 GLU H H 7.82 0.05 1 768 69 GLU CA C 57.69 0.1 1 769 69 GLU HA H 4.12 0.05 1 770 69 GLU CB C 29.66 0.1 1 771 69 GLU HB2 H 2.03 0.05 1 772 69 GLU C C 177.57 0.1 1 773 69 GLU CG C 36.59 0.1 1 774 69 GLU HG2 H 2.23 0.05 2 775 69 GLU HG3 H 2.44 0.05 2 776 70 MET N N 117.23 0.1 1 777 70 MET H H 7.65 0.05 1 778 70 MET CA C 56.96 0.1 1 779 70 MET HA H 4.26 0.05 1 780 70 MET CB C 32.75 0.1 1 781 70 MET HB2 H 2.09 0.05 1 782 70 MET C C 176.46 0.1 1 783 70 MET CG C 32.06 0.1 1 784 70 MET HG2 H 2.57 0.05 2 785 70 MET HG3 H 2.70 0.05 2 786 71 ARG N N 118.56 0.1 1 787 71 ARG H H 7.76 0.05 1 788 71 ARG CA C 55.96 0.1 1 789 71 ARG HA H 4.26 0.05 1 790 71 ARG CB C 30.56 0.1 1 791 71 ARG HB2 H 1.86 0.05 2 792 71 ARG HB3 H 1.75 0.05 2 793 71 ARG C C 175.50 0.1 1 794 71 ARG CG C 27.33 0.1 1 795 71 ARG HG2 H 1.64 0.05 1 796 71 ARG CD C 43.63 0.1 1 797 71 ARG HD2 H 3.14 0.05 1 798 72 ALA N N 124.70 0.1 1 799 72 ALA H H 7.94 0.05 1 800 72 ALA CA C 50.43 0.1 1 801 72 ALA HA H 4.55 0.05 1 802 72 ALA CB C 18.01 0.1 1 803 72 ALA HB H 1.32 0.05 1 804 73 PRO CA C 61.53 0.1 1 805 73 PRO HA H 4.67 0.05 1 806 73 PRO CB C 30.77 0.1 1 807 73 PRO HB2 H 2.32 0.05 2 808 73 PRO HB3 H 1.86 0.05 2 809 73 PRO CG C 27.41 0.1 1 810 73 PRO HG2 H 2.01 0.05 1 811 73 PRO CD C 50.48 0.1 1 812 73 PRO HD2 H 3.76 0.05 2 813 73 PRO HD3 H 3.58 0.05 2 814 74 PRO CA C 62.90 0.1 1 815 74 PRO HA H 4.36 0.05 1 816 74 PRO CB C 31.89 0.1 1 817 74 PRO HB2 H 2.25 0.05 2 818 74 PRO HB3 H 1.86 0.05 2 819 74 PRO CG C 27.42 0.1 1 820 74 PRO HG2 H 1.99 0.05 1 821 74 PRO CD C 50.32 0.1 1 822 74 PRO HD2 H 3.78 0.05 2 823 74 PRO HD3 H 3.60 0.05 2 824 75 ALA N N 123.30 0.1 1 825 75 ALA H H 8.35 0.05 1 826 75 ALA CA C 52.22 0.1 1 827 75 ALA HA H 4.23 0.05 1 828 75 ALA CB C 19.09 0.1 1 829 75 ALA HB H 1.34 0.05 1 830 75 ALA C C 177.61 0.1 1 831 76 ALA N N 122.58 0.1 1 832 76 ALA H H 8.33 0.05 1 833 76 ALA CA C 52.36 0.1 1 834 76 ALA HA H 4.33 0.05 1 835 76 ALA CB C 19.08 0.1 1 836 76 ALA HB H 1.36 0.05 1 837 76 ALA C C 177.99 0.1 1 838 77 THR N N 112.12 0.1 1 839 77 THR H H 8.11 0.05 1 840 77 THR CA C 61.77 0.1 1 841 77 THR HA H 4.28 0.05 1 842 77 THR CB C 69.78 0.1 1 843 77 THR HB H 4.20 0.05 1 844 77 THR C C 174.42 0.1 1 845 77 THR CG2 C 21.54 0.1 1 846 77 THR HG2 H 1.17 0.05 1 847 78 ASN N N 120.02 0.1 1 848 78 ASN H H 8.44 0.05 1 849 78 ASN CA C 53.35 0.1 1 850 78 ASN HA H 4.71 0.05 1 851 78 ASN CB C 38.73 0.1 1 852 78 ASN HB2 H 2.79 0.05 1 853 78 ASN C C 175.36 0.1 1 854 78 ASN CG C 177.18 0.1 1 855 78 ASN ND2 N 112.90 0.1 1 856 78 ASN HD21 H 7.61 0.05 2 857 78 ASN HD22 H 6.92 0.05 2 858 79 SER N N 115.49 0.1 1 859 79 SER H H 8.32 0.05 1 860 79 SER CA C 58.55 0.1 1 861 79 SER HA H 4.41 0.05 1 862 79 SER CB C 63.62 0.1 1 863 79 SER HB2 H 3.82 0.05 1 864 79 SER C C 174.73 0.1 1 865 80 SER N N 117.02 0.1 1 866 80 SER H H 8.33 0.05 1 867 80 SER CA C 58.67 0.1 1 868 80 SER HA H 4.39 0.05 1 869 80 SER CB C 63.57 0.1 1 870 80 SER HB2 H 3.85 0.05 1 871 80 SER C C 174.57 0.1 1 872 81 LYS N N 122.27 0.1 1 873 81 LYS H H 8.21 0.05 1 874 81 LYS CA C 56.33 0.1 1 875 81 LYS HA H 4.25 0.05 1 876 81 LYS CB C 32.64 0.1 1 877 81 LYS HB2 H 1.78 0.05 2 878 81 LYS HB3 H 1.69 0.05 2 879 81 LYS C C 176.40 0.1 1 880 81 LYS CG C 24.88 0.1 1 881 81 LYS HG2 H 1.38 0.05 1 882 81 LYS CD C 29.11 0.1 1 883 81 LYS HD2 H 1.64 0.05 1 884 81 LYS CE C 42.32 0.1 1 885 81 LYS HE2 H 2.94 0.05 1 886 82 LYS N N 121.63 0.1 1 887 82 LYS H H 8.22 0.05 1 888 82 LYS CA C 56.28 0.1 1 889 82 LYS HA H 4.22 0.05 1 890 82 LYS CB C 32.71 0.1 1 891 82 LYS HB2 H 1.72 0.05 1 892 82 LYS C C 176.30 0.1 1 893 82 LYS CG C 24.90 0.1 1 894 82 LYS HG2 H 1.38 0.05 1 895 82 LYS CD C 29.25 0.1 1 896 82 LYS CE C 42.28 0.1 1 897 82 LYS HE2 H 2.94 0.05 1 898 83 LEU N N 122.75 0.1 1 899 83 LEU H H 8.22 0.05 1 900 83 LEU CA C 54.92 0.1 1 901 83 LEU HA H 4.27 0.05 1 902 83 LEU CB C 42.18 0.1 1 903 83 LEU HB2 H 1.45 0.05 2 904 83 LEU HB3 H 1.53 0.05 2 905 83 LEU C C 176.98 0.1 1 906 83 LEU CG C 27.07 0.1 1 907 83 LEU HG H 1.53 0.05 1 908 83 LEU CD1 C 24.80 0.1 1 909 83 LEU HD1 H 0.85 0.05 1 910 83 LEU CD2 C 23.54 0.1 1 911 83 LEU HD2 H 0.80 0.05 1 912 84 GLU N N 120.98 0.1 1 913 84 GLU H H 8.26 0.05 1 914 84 GLU CA C 56.12 0.1 1 915 84 GLU HA H 4.18 0.05 1 916 84 GLU CB C 30.48 0.1 1 917 84 GLU HB2 H 1.82 0.05 1 918 84 GLU C C 175.90 0.1 1 919 84 GLU CG C 36.18 0.1 1 920 84 GLU HG2 H 2.14 0.05 2 921 84 GLU HG3 H 2.11 0.05 2 stop_ save_