data_6731 #Corrected using PDB structure: 2BW2A # #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 # 48 L HA 4.39 3.67 # 66 S HA 2.84 4.24 # 88 G HA 4.01 3.01 # 89 R HA 2.58 4.00 #102 Q HA 4.94 5.78 #120 I HA 4.68 3.77 #139 S HA 4.75 4.02 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 21 D CA 53.29 58.46 #110 S CA 57.25 62.30 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 2 E C 176.34 170.63 # 66 S C 174.15 167.81 #140 G C 179.05 172.78 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 74 Y N 128.48 118.05 #124 T N 107.06 118.92 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 0.10 -0.11 0.08 -0.26 -0.03 # #bmr6731.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6731.str file): #HA CA CB CO N HN #N/A -0.01 -0.01 +0.08 -0.26 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.13 +/-0.16 +/-0.13 +/-0.36 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.779 0.951 0.994 0.756 0.782 0.608 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.178 0.787 0.888 0.726 2.001 0.396 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for BOFC ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patterson Hayley M. . 2 Brannigan James A. . 3 Cutting Simon M. . 4 Wilson Keith S. . 5 Wilkinson Anthony J. . 6 Ab Eiso . . 7 Diercks Tammo . . 8 Folkers Gert . . 9 "de Jong" Rob . . 10 Truffault Vincent . . stop_ _BMRB_accession_number 6731 _BMRB_flat_file_name bmr6731.str _Entry_type new _Submission_date 2005-07-18 _Accession_date 2005-07-18 _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' 812 '13C chemical shifts' 617 '15N chemical shifts' 140 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The structure of BofC, an inter-compartmental signalling factor in sporulation in Bacillus ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patterson Hayley M. . 2 Brannigan James A. . 3 Cutting Simon M. . 4 Wilson Keith S. . 5 Wilkinson Anthony J. . 6 Ab Eiso . . 7 Diercks Tammo . . 8 Folkers Gert . . 9 "de Jong" Rob . . 10 Truffault Vincent . . 11 Kaptein Rob . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2005 loop_ _Keyword Sporulation 'Bacillus subtilis' BofC 'sigma K checkpoint' stop_ save_ ################################## # Molecular system description # ################################## save_system_BofC _Saveframe_category molecular_system _Mol_system_name BofC _Abbreviation_common BofC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BofC $BofC 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 2BW2 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_BofC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BofC _Name_variant . _Abbreviation_common BofC _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; AEVEHYEPLQVHVQLEKVYL DGDVSIEHKHEKVFSMDDFW AAYAGWTLVEQKKGYVLFRK QMDDISPLSKVNGYIGVSDN GVISTFHGRPEPASEPIQSF FQIDLERLESHMQKNLLKGI PFRTKAEFEDVIEHMKTYSG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 VAL 4 GLU 5 HIS 6 TYR 7 GLU 8 PRO 9 LEU 10 GLN 11 VAL 12 HIS 13 VAL 14 GLN 15 LEU 16 GLU 17 LYS 18 VAL 19 TYR 20 LEU 21 ASP 22 GLY 23 ASP 24 VAL 25 SER 26 ILE 27 GLU 28 HIS 29 LYS 30 HIS 31 GLU 32 LYS 33 VAL 34 PHE 35 SER 36 MET 37 ASP 38 ASP 39 PHE 40 TRP 41 ALA 42 ALA 43 TYR 44 ALA 45 GLY 46 TRP 47 THR 48 LEU 49 VAL 50 GLU 51 GLN 52 LYS 53 LYS 54 GLY 55 TYR 56 VAL 57 LEU 58 PHE 59 ARG 60 LYS 61 GLN 62 MET 63 ASP 64 ASP 65 ILE 66 SER 67 PRO 68 LEU 69 SER 70 LYS 71 VAL 72 ASN 73 GLY 74 TYR 75 ILE 76 GLY 77 VAL 78 SER 79 ASP 80 ASN 81 GLY 82 VAL 83 ILE 84 SER 85 THR 86 PHE 87 HIS 88 GLY 89 ARG 90 PRO 91 GLU 92 PRO 93 ALA 94 SER 95 GLU 96 PRO 97 ILE 98 GLN 99 SER 100 PHE 101 PHE 102 GLN 103 ILE 104 ASP 105 LEU 106 GLU 107 ARG 108 LEU 109 GLU 110 SER 111 HIS 112 MET 113 GLN 114 LYS 115 ASN 116 LEU 117 LEU 118 LYS 119 GLY 120 ILE 121 PRO 122 PHE 123 ARG 124 THR 125 LYS 126 ALA 127 GLU 128 PHE 129 GLU 130 ASP 131 VAL 132 ILE 133 GLU 134 HIS 135 MET 136 LYS 137 THR 138 TYR 139 SER 140 GLY stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-09-08 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 EMBL CAA63621.1 "bofC [Bacillus subtilis]" 82.35 170 100 100 10e-78 EMBL CAB14735.1 "bofC [Bacillus subtilis subsp. subtilisstr. 168]" 82.35 170 100 100 10e-78 EMBL CAB75329.1 "BofC protein [Bacillus subtilis]" 82.35 170 100 100 10e-78 PIR A69596 "forespore sigma-K checkpoint regulator bofC- Bacillus subtilis" 82.35 170 100 100 10e-78 REF NP_390653.1 "forespore regulator of the sigma-Kcheckpoint [Bacillus subtilis subsp. subtilis str. 168]" 82.35 170 100 100 10e-78 SWISS-PROT O05391 "BOFC_BACSU BofC protein precursor(Bypass-of-forespore protein C)" 82.35 170 100 100 10e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant $BofC "Bacillus subtilis" 1423 Bacteria . Bacillus subtilis . . 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 $BofC 'recombinant technology' "E. coli" . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BofC 0.5 mM "[U-15N; U-13C]" H2O 90 % . D2O 10 % . NaPO4 20 mM . EDTA 1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer ? _Model ? _Field_strength ? save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; ? ; save_ ####################### # Sample conditions # ####################### save_condition_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH temperature 298 . K pressure 1013 . hPa 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 internal 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 (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $condition_one _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name BofC 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 2 GLU CA C 56.37 0.2 1 2 2 GLU HA H 4.32 0.02 1 3 2 GLU CB C 30.32 0.2 1 4 2 GLU HB2 H 1.86 0.02 2 5 2 GLU HB3 H 2.00 0.02 2 6 2 GLU CG C 36.13 0.2 1 7 2 GLU HG2 H 2.24 0.02 2 8 2 GLU HG3 H 2.24 0.02 2 9 2 GLU C C 176.34 0.2 1 10 3 VAL N N 120.67 0.15 1 11 3 VAL H H 8.20 0.02 1 12 3 VAL CA C 62.14 0.2 1 13 3 VAL HA H 4.02 0.02 1 14 3 VAL CB C 32.88 0.2 1 15 3 VAL HB H 1.96 0.02 1 16 3 VAL HG1 H 0.82 0.02 2 17 3 VAL HG2 H 0.85 0.02 2 18 3 VAL CG1 C 21.08 0.2 2 19 3 VAL CG2 C 20.39 0.2 2 20 3 VAL C C 175.84 0.2 1 21 4 GLU N N 124.24 0.15 1 22 4 GLU H H 8.38 0.02 1 23 4 GLU CA C 56.40 0.2 1 24 4 GLU HA H 4.15 0.02 1 25 4 GLU CB C 30.43 0.2 1 26 4 GLU HB2 H 1.80 0.02 1 27 4 GLU HB3 H 1.80 0.02 1 28 4 GLU CG C 36.18 0.2 1 29 4 GLU HG2 H 2.09 0.02 2 30 4 GLU HG3 H 2.14 0.02 2 31 4 GLU C C 175.87 0.2 1 32 5 HIS N N 119.83 0.15 1 33 5 HIS H H 8.32 0.02 1 34 5 HIS CA C 55.45 0.2 1 35 5 HIS HA H 4.58 0.02 1 36 5 HIS CB C 30.18 0.2 1 37 5 HIS HB2 H 3.00 0.02 2 38 5 HIS HB3 H 3.06 0.02 2 39 5 HIS C C 174.07 0.2 1 40 6 TYR N N 122.28 0.15 1 41 6 TYR H H 8.18 0.02 1 42 6 TYR CA C 57.50 0.2 1 43 6 TYR HA H 4.56 0.02 1 44 6 TYR CB C 39.16 0.2 1 45 6 TYR HB2 H 2.87 0.02 2 46 6 TYR HB3 H 2.98 0.02 2 47 6 TYR CD1 C 133.13 0.2 1 48 6 TYR HD1 H 7.04 0.02 1 49 6 TYR CE1 C 118.22 0.2 1 50 6 TYR HE1 H 6.74 0.02 1 51 6 TYR CE2 C 118.22 0.2 1 52 6 TYR HE2 H 6.74 0.02 1 53 6 TYR CD2 C 133.13 0.2 1 54 6 TYR HD2 H 7.04 0.02 1 55 6 TYR C C 175.00 0.2 1 57 7 GLU H H 8.19 0.02 1 58 7 GLU CA C 53.46 0.2 1 59 7 GLU HA H 4.56 0.02 1 60 7 GLU CB C 30.31 0.2 1 61 7 GLU HB2 H 1.77 0.02 2 62 7 GLU HB3 H 1.92 0.02 2 63 7 GLU CG C 35.79 0.2 1 64 7 GLU HG2 H 2.18 0.02 1 65 7 GLU HG3 H 2.18 0.02 1 66 7 GLU C C 173.67 0.2 1 67 8 PRO CD C 50.12 0.2 1 68 8 PRO CA C 62.36 0.2 1 69 8 PRO HA H 4.06 0.02 1 70 8 PRO CB C 31.32 0.2 1 71 8 PRO HB2 H 1.05 0.02 2 72 8 PRO HB3 H 1.23 0.02 2 73 8 PRO CG C 26.85 0.2 1 74 8 PRO HG2 H 1.71 0.02 1 75 8 PRO HG3 H 1.71 0.02 1 76 8 PRO HD2 H 3.57 0.02 2 77 8 PRO HD3 H 3.62 0.02 2 78 8 PRO C C 176.23 0.2 1 79 9 LEU N N 121.70 0.15 1 80 9 LEU H H 8.14 0.02 1 81 9 LEU CA C 54.36 0.2 1 82 9 LEU HA H 4.23 0.02 1 83 9 LEU CB C 43.08 0.2 1 84 9 LEU HB2 H 1.30 0.02 2 85 9 LEU HB3 H 1.40 0.02 2 86 9 LEU CG C 26.73 0.2 1 87 9 LEU HG H 1.44 0.02 1 88 9 LEU HD1 H 0.67 0.02 2 89 9 LEU HD2 H 0.69 0.02 2 90 9 LEU CD1 C 23.98 0.2 2 91 9 LEU CD2 C 24.80 0.2 2 92 9 LEU C C 176.10 0.2 1 93 10 GLN N N 121.97 0.15 1 94 10 GLN H H 8.21 0.02 1 95 10 GLN CA C 54.96 0.2 1 96 10 GLN HA H 4.79 0.02 1 97 10 GLN CB C 29.55 0.2 1 98 10 GLN HB2 H 1.83 0.02 2 99 10 GLN HB3 H 1.92 0.02 2 100 10 GLN CG C 33.95 0.2 1 101 10 GLN HG2 H 2.08 0.02 2 102 10 GLN HG3 H 2.20 0.02 2 103 10 GLN NE2 N 110.97 0.15 1 104 10 GLN HE21 H 6.67 0.02 2 105 10 GLN HE22 H 7.47 0.02 2 106 10 GLN C C 175.53 0.2 1 107 11 VAL N N 124.55 0.15 1 108 11 VAL H H 8.72 0.02 1 109 11 VAL CA C 61.22 0.2 1 110 11 VAL HA H 3.93 0.02 1 111 11 VAL CB C 35.12 0.2 1 112 11 VAL HB H 1.39 0.02 1 113 11 VAL HG1 H 0.25 0.02 2 114 11 VAL HG2 H 0.28 0.02 2 115 11 VAL CG1 C 21.26 0.2 2 116 11 VAL CG2 C 21.44 0.2 2 117 11 VAL C C 173.97 0.2 1 118 12 HIS N N 127.73 0.15 1 119 12 HIS H H 8.46 0.02 1 120 12 HIS CA C 53.51 0.2 1 121 12 HIS HA H 4.92 0.02 1 122 12 HIS CB C 30.28 0.2 1 123 12 HIS HB2 H 3.21 0.02 2 124 12 HIS HB3 H 3.56 0.02 2 125 12 HIS C C 172.34 0.2 1 126 13 VAL N N 128.10 0.15 1 127 13 VAL H H 9.13 0.02 1 128 13 VAL CA C 60.37 0.2 1 129 13 VAL HA H 4.40 0.02 1 130 13 VAL CB C 33.40 0.2 1 131 13 VAL HB H 1.78 0.02 1 132 13 VAL HG1 H 0.77 0.02 2 133 13 VAL HG2 H 0.48 0.02 2 134 13 VAL CG1 C 21.71 0.2 2 135 13 VAL CG2 C 21.78 0.2 2 136 13 VAL C C 173.52 0.2 1 137 14 GLN N N 129.91 0.15 1 138 14 GLN H H 8.82 0.02 1 139 14 GLN CA C 54.33 0.2 1 140 14 GLN HA H 4.75 0.02 1 141 14 GLN CB C 30.62 0.2 1 142 14 GLN CG C 34.46 0.2 1 143 14 GLN NE2 N 116.48 0.15 1 144 14 GLN HE21 H 7.10 0.02 2 145 14 GLN HE22 H 7.98 0.02 2 146 14 GLN C C 173.07 0.2 1 147 15 LEU N N 125.46 0.15 1 148 15 LEU H H 8.81 0.02 1 149 15 LEU CA C 53.38 0.2 1 150 15 LEU HA H 4.66 0.02 1 151 15 LEU CB C 42.68 0.2 1 152 15 LEU HB2 H 1.09 0.02 2 153 15 LEU HB3 H 1.58 0.02 2 154 15 LEU CG C 26.08 0.2 1 155 15 LEU HG H 1.05 0.02 1 156 15 LEU HD1 H 0.49 0.02 2 157 15 LEU HD2 H -0.41 0.02 2 158 15 LEU CD1 C 25.33 0.2 2 159 15 LEU CD2 C 23.46 0.2 2 160 15 LEU C C 176.48 0.2 1 161 16 GLU N N 123.75 0.15 1 162 16 GLU H H 9.12 0.02 1 163 16 GLU CA C 54.90 0.2 1 164 16 GLU HA H 5.27 0.02 1 165 16 GLU CB C 31.97 0.2 1 166 16 GLU HB2 H 1.82 0.02 2 167 16 GLU HB3 H 2.04 0.02 2 168 16 GLU CG C 37.06 0.2 1 169 16 GLU HG2 H 2.24 0.02 2 170 16 GLU HG3 H 2.08 0.02 2 171 16 GLU C C 174.79 0.2 1 172 17 LYS N N 124.64 0.15 1 173 17 LYS H H 8.91 0.02 1 174 17 LYS CA C 55.26 0.2 1 175 17 LYS HA H 4.79 0.02 1 176 17 LYS CB C 34.41 0.2 1 177 17 LYS HB2 H 1.17 0.02 2 178 17 LYS HB3 H 1.81 0.02 2 179 17 LYS CG C 26.34 0.2 1 180 17 LYS HG2 H 1.18 0.02 2 181 17 LYS HG3 H 1.77 0.02 2 182 17 LYS CD C 30.24 0.2 1 183 17 LYS HD2 H 1.69 0.02 1 184 17 LYS HD3 H 1.69 0.02 1 185 17 LYS CE C 42.22 0.2 1 186 17 LYS HE2 H 2.92 0.02 2 187 17 LYS HE3 H 3.04 0.02 2 188 17 LYS C C 174.24 0.2 1 189 18 VAL N N 121.94 0.15 1 190 18 VAL H H 8.32 0.02 1 191 18 VAL CA C 61.15 0.2 1 192 18 VAL HA H 4.57 0.02 1 193 18 VAL CB C 33.14 0.2 1 194 18 VAL HB H 1.84 0.02 1 195 18 VAL HG1 H 0.88 0.02 2 196 18 VAL HG2 H 0.93 0.02 2 197 18 VAL CG1 C 20.46 0.2 2 198 18 VAL CG2 C 20.89 0.2 2 199 18 VAL C C 175.98 0.2 1 200 19 TYR N N 126.27 0.15 1 201 19 TYR H H 8.94 0.02 1 202 19 TYR CA C 58.87 0.2 1 203 19 TYR HA H 4.70 0.02 1 204 19 TYR CB C 40.91 0.2 1 205 19 TYR HB2 H 3.16 0.02 2 206 19 TYR HB3 H 3.30 0.02 2 207 19 TYR CD1 C 133.85 0.2 1 208 19 TYR HD1 H 6.92 0.02 1 209 19 TYR CE1 C 117.73 0.2 1 210 19 TYR HE1 H 6.68 0.02 1 211 19 TYR CE2 C 117.73 0.2 1 212 19 TYR HE2 H 6.68 0.02 1 213 19 TYR CD2 C 133.85 0.2 1 214 19 TYR HD2 H 6.92 0.02 1 215 19 TYR C C 178.45 0.2 1 216 20 LEU N N 120.22 0.15 1 217 20 LEU H H 8.50 0.02 1 218 20 LEU CA C 57.51 0.2 1 219 20 LEU HA H 3.99 0.02 1 220 20 LEU CB C 43.58 0.2 1 221 20 LEU HB2 H 1.02 0.02 2 222 20 LEU HB3 H 1.38 0.02 2 223 20 LEU CG C 26.95 0.2 1 224 20 LEU HG H 1.79 0.02 1 225 20 LEU HD1 H 0.99 0.02 2 226 20 LEU HD2 H 0.77 0.02 2 227 20 LEU CD1 C 22.62 0.2 2 228 20 LEU CD2 C 25.87 0.2 2 229 20 LEU C C 176.60 0.2 1 230 21 ASP N N 109.86 0.15 1 231 21 ASP H H 7.76 0.02 1 232 21 ASP CA C 53.18 0.2 1 233 21 ASP HA H 3.98 0.02 1 235 21 ASP HB2 H 1.94 0.02 2 236 21 ASP HB3 H 2.86 0.02 2 237 21 ASP C C 175.28 0.2 1 238 22 GLY N N 105.66 0.15 1 239 22 GLY H H 7.82 0.02 1 240 22 GLY CA C 44.63 0.2 1 241 22 GLY HA2 H 3.50 0.02 2 242 22 GLY HA3 H 4.16 0.02 2 243 22 GLY C C 174.28 0.2 1 244 23 ASP N N 122.29 0.15 1 245 23 ASP H H 8.10 0.02 1 246 23 ASP CA C 54.52 0.2 1 247 23 ASP HA H 4.57 0.02 1 248 23 ASP CB C 42.03 0.2 1 249 23 ASP HB2 H 2.70 0.02 2 250 23 ASP HB3 H 2.70 0.02 2 251 23 ASP C C 174.69 0.2 1 252 24 VAL N N 119.41 0.15 1 253 24 VAL H H 8.06 0.02 1 254 24 VAL CA C 60.29 0.2 1 255 24 VAL HA H 5.44 0.02 1 256 24 VAL CB C 35.63 0.2 1 257 24 VAL HB H 1.96 0.02 1 258 24 VAL HG1 H 0.85 0.02 2 259 24 VAL HG2 H 0.99 0.02 2 260 24 VAL CG1 C 21.03 0.2 2 261 24 VAL CG2 C 21.41 0.2 2 262 24 VAL C C 176.90 0.2 1 263 25 SER N N 122.45 0.15 1 264 25 SER H H 9.34 0.02 1 265 25 SER CA C 56.77 0.2 1 266 25 SER HA H 5.00 0.02 1 267 25 SER CB C 65.37 0.2 1 268 25 SER HB2 H 4.01 0.02 2 269 25 SER HB3 H 4.07 0.02 2 270 25 SER C C 173.54 0.2 1 271 26 ILE N N 125.77 0.15 1 272 26 ILE H H 8.77 0.02 1 273 26 ILE CA C 60.76 0.2 1 274 26 ILE HA H 5.11 0.02 1 275 26 ILE CB C 40.45 0.2 1 276 26 ILE HB H 1.72 0.02 1 277 26 ILE HG2 H 0.64 0.02 1 278 26 ILE CG2 C 18.12 0.2 1 279 26 ILE CG1 C 28.43 0.2 1 280 26 ILE HG12 H 0.97 0.02 2 281 26 ILE HG13 H 1.57 0.02 2 282 26 ILE HD1 H 0.89 0.02 1 283 26 ILE CD1 C 13.80 0.2 1 284 26 ILE C C 175.74 0.2 1 285 27 GLU N N 128.13 0.15 1 286 27 GLU H H 9.03 0.02 1 287 27 GLU CA C 54.55 0.2 1 288 27 GLU HA H 4.76 0.02 1 289 27 GLU CB C 34.00 0.2 1 290 27 GLU HB2 H 1.92 0.02 2 291 27 GLU HB3 H 1.99 0.02 2 292 27 GLU CG C 36.46 0.2 1 293 27 GLU HG2 H 2.12 0.02 2 294 27 GLU HG3 H 2.28 0.02 2 295 27 GLU C C 173.83 0.2 1 296 28 HIS N N 121.33 0.15 1 297 28 HIS H H 8.77 0.02 1 298 28 HIS CA C 55.22 0.2 1 299 28 HIS HA H 5.44 0.02 1 300 28 HIS CB C 33.42 0.2 1 301 28 HIS HB2 H 2.79 0.02 2 302 28 HIS HB3 H 2.99 0.02 2 303 28 HIS CD2 C 118.25 0.2 1 304 28 HIS CE1 C 137.60 0.2 1 305 28 HIS HD2 H 7.06 0.02 1 306 28 HIS HE1 H 7.88 0.02 1 307 28 HIS C C 175.48 0.2 1 308 29 LYS N N 122.52 0.15 1 309 29 LYS H H 9.49 0.02 1 310 29 LYS CA C 54.67 0.2 1 311 29 LYS HA H 4.66 0.02 1 312 29 LYS CB C 36.06 0.2 1 313 29 LYS HB2 H 1.55 0.02 2 314 29 LYS HB3 H 1.82 0.02 2 315 29 LYS CG C 24.79 0.2 1 316 29 LYS HG2 H 1.26 0.02 1 317 29 LYS HG3 H 1.26 0.02 1 318 29 LYS CD C 29.06 0.2 1 319 29 LYS HD2 H 1.62 0.02 1 320 29 LYS HD3 H 1.62 0.02 1 321 29 LYS CE C 42.06 0.2 1 322 29 LYS HE2 H 2.82 0.02 2 323 29 LYS HE3 H 2.88 0.02 2 324 29 LYS C C 174.30 0.2 1 325 30 HIS N N 122.67 0.15 1 326 30 HIS H H 8.75 0.02 1 327 30 HIS CA C 55.65 0.2 1 328 30 HIS HA H 5.20 0.02 1 329 30 HIS CB C 30.89 0.2 1 330 30 HIS HB2 H 2.87 0.02 2 331 30 HIS HB3 H 2.95 0.02 2 332 30 HIS C C 175.19 0.2 1 333 31 GLU N N 123.65 0.15 1 334 31 GLU H H 8.88 0.02 1 335 31 GLU CA C 55.08 0.2 1 336 31 GLU HA H 4.67 0.02 1 337 31 GLU CB C 32.95 0.2 1 338 31 GLU HB2 H 1.69 0.02 2 339 31 GLU HB3 H 2.00 0.02 2 340 31 GLU CG C 35.70 0.2 1 341 31 GLU HG2 H 2.10 0.02 2 342 31 GLU HG3 H 2.24 0.02 2 343 31 GLU C C 175.21 0.2 1 344 32 LYS N N 123.57 0.15 1 345 32 LYS H H 8.58 0.02 1 346 32 LYS CA C 55.30 0.2 1 347 32 LYS HA H 4.67 0.02 1 348 32 LYS CB C 32.94 0.2 1 349 32 LYS HB2 H 1.37 0.02 2 350 32 LYS HB3 H 1.66 0.02 2 351 32 LYS CG C 25.22 0.2 1 352 32 LYS HG2 H 1.04 0.02 2 353 32 LYS HG3 H 1.26 0.02 2 354 32 LYS CD C 29.43 0.2 1 355 32 LYS HD2 H 1.57 0.02 2 356 32 LYS HD3 H 1.58 0.02 2 357 32 LYS CE C 42.19 0.2 1 358 32 LYS HE2 H 2.86 0.02 2 359 32 LYS C C 175.76 0.2 1 360 33 VAL N N 124.05 0.15 1 361 33 VAL H H 8.78 0.02 1 362 33 VAL CA C 61.81 0.2 1 363 33 VAL HA H 4.08 0.02 1 364 33 VAL CB C 34.27 0.2 1 365 33 VAL HB H 1.73 0.02 1 366 33 VAL HG1 H 0.46 0.02 2 367 33 VAL HG2 H 0.67 0.02 2 368 33 VAL CG1 C 21.16 0.2 2 369 33 VAL CG2 C 21.71 0.2 2 370 33 VAL C C 174.97 0.2 1 371 34 PHE N N 125.42 0.15 1 372 34 PHE H H 9.03 0.02 1 373 34 PHE CA C 59.42 0.2 1 374 34 PHE HA H 4.47 0.02 1 375 34 PHE CB C 39.76 0.2 1 376 34 PHE HB2 H 2.85 0.02 2 377 34 PHE HB3 H 3.10 0.02 2 378 34 PHE CD1 C 131.67 0.2 1 379 34 PHE HD1 H 7.23 0.02 1 380 34 PHE CE1 C 132.49 0.2 1 381 34 PHE HE1 H 7.16 0.02 1 382 34 PHE CE2 C 132.49 0.2 1 383 34 PHE HE2 H 7.16 0.02 1 384 34 PHE CD2 C 131.67 0.2 1 385 34 PHE HD2 H 7.23 0.02 1 386 34 PHE C C 175.83 0.2 1 388 35 SER H H 7.81 0.02 1 389 35 SER CA C 55.81 0.2 1 390 35 SER HA H 4.63 0.02 1 391 35 SER CB C 64.16 0.2 1 392 35 SER HB2 H 3.77 0.02 2 393 35 SER HB3 H 3.93 0.02 2 394 35 SER C C 175.65 0.2 1 395 36 MET CA C 56.10 0.2 1 396 36 MET HA H 4.29 0.02 1 397 36 MET CB C 29.75 0.2 1 398 36 MET HB2 H 2.05 0.02 2 399 36 MET HB3 H 2.05 0.02 2 400 36 MET CG C 32.15 0.2 1 401 36 MET HG2 H 2.37 0.02 2 402 36 MET HG3 H 2.65 0.02 2 403 36 MET HE H 1.37 0.02 1 404 36 MET CE C 15.67 0.2 1 405 36 MET C C 177.49 0.2 1 406 37 ASP N N 117.70 0.15 1 407 37 ASP H H 8.17 0.02 1 408 37 ASP CA C 57.86 0.2 1 409 37 ASP HA H 4.61 0.02 1 410 37 ASP CB C 40.25 0.2 1 411 37 ASP HB2 H 2.48 0.02 2 412 37 ASP HB3 H 2.73 0.02 2 413 37 ASP C C 179.28 0.2 1 414 38 ASP N N 119.60 0.15 1 415 38 ASP H H 7.51 0.02 1 416 38 ASP CA C 56.80 0.2 1 417 38 ASP HA H 4.43 0.02 1 418 38 ASP CB C 40.28 0.2 1 419 38 ASP HB2 H 2.77 0.02 2 420 38 ASP HB3 H 2.81 0.02 2 421 38 ASP C C 178.38 0.2 1 422 39 PHE N N 123.25 0.15 1 423 39 PHE H H 7.59 0.02 1 424 39 PHE CA C 61.33 0.2 1 425 39 PHE HA H 4.22 0.02 1 426 39 PHE CB C 39.18 0.2 1 427 39 PHE HB2 H 3.01 0.02 2 428 39 PHE HB3 H 3.06 0.02 2 429 39 PHE CD1 C 131.79 0.2 1 430 39 PHE HD1 H 6.33 0.02 1 431 39 PHE CE1 C 130.28 0.2 1 432 39 PHE HE1 H 6.45 0.02 1 433 39 PHE CE2 C 130.28 0.2 1 434 39 PHE HE2 H 6.45 0.02 1 435 39 PHE CD2 C 131.79 0.2 1 436 39 PHE HD2 H 6.33 0.02 1 437 39 PHE C C 176.53 0.2 1 438 40 TRP N N 116.60 0.15 1 439 40 TRP H H 8.30 0.02 1 440 40 TRP CA C 59.21 0.2 1 441 40 TRP HA H 4.56 0.02 1 442 40 TRP CB C 29.75 0.2 1 443 40 TRP HB2 H 3.21 0.02 2 444 40 TRP HB3 H 3.46 0.02 2 445 40 TRP CD1 C 130.12 0.2 1 446 40 TRP CE3 C 129.29 0.2 1 447 40 TRP NE1 N 128.89 0.15 1 448 40 TRP HD1 H 7.38 0.02 1 449 40 TRP HE3 H 7.15 0.02 1 450 40 TRP CZ2 C 114.92 0.2 1 451 40 TRP HE1 H 10.21 0.02 1 452 40 TRP CH2 C 123.87 0.2 1 453 40 TRP HZ2 H 7.43 0.02 1 454 40 TRP HH2 H 6.90 0.02 1 455 40 TRP C C 180.68 0.2 1 456 41 ALA N N 119.18 0.15 1 457 41 ALA H H 7.71 0.02 1 458 41 ALA CA C 54.79 0.2 1 459 41 ALA HA H 4.17 0.02 1 460 41 ALA HB H 1.50 0.02 1 461 41 ALA CB C 18.20 0.2 1 462 41 ALA C C 180.17 0.2 1 463 42 ALA N N 120.68 0.15 1 464 42 ALA H H 7.63 0.02 1 465 42 ALA CA C 53.97 0.2 1 466 42 ALA HA H 3.92 0.02 1 467 42 ALA HB H 1.09 0.02 1 468 42 ALA CB C 17.73 0.2 1 469 42 ALA C C 178.68 0.2 1 470 43 TYR N N 115.33 0.15 1 471 43 TYR H H 7.05 0.02 1 472 43 TYR CA C 58.30 0.2 1 473 43 TYR HA H 4.09 0.02 1 474 43 TYR CB C 37.85 0.2 1 475 43 TYR HB2 H 1.61 0.02 2 476 43 TYR HB3 H 2.07 0.02 2 477 43 TYR CD1 C 132.61 0.2 1 478 43 TYR HD1 H 5.68 0.02 1 479 43 TYR CE1 C 117.13 0.2 1 480 43 TYR HE1 H 5.97 0.02 1 481 43 TYR CE2 C 117.13 0.2 1 482 43 TYR HE2 H 5.97 0.02 1 483 43 TYR CD2 C 132.61 0.2 1 484 43 TYR HD2 H 5.68 0.02 1 485 43 TYR C C 174.76 0.2 1 486 44 ALA N N 123.24 0.15 1 487 44 ALA H H 6.98 0.02 1 488 44 ALA CA C 54.33 0.2 1 489 44 ALA HA H 4.29 0.02 1 490 44 ALA HB H 1.44 0.02 1 492 44 ALA C C 179.09 0.2 1 493 45 GLY N N 109.83 0.15 1 494 45 GLY H H 8.91 0.02 1 495 45 GLY CA C 45.16 0.2 1 496 45 GLY HA2 H 3.70 0.02 2 497 45 GLY HA3 H 4.04 0.02 2 498 45 GLY C C 174.69 0.2 1 499 46 TRP N N 121.39 0.15 1 500 46 TRP H H 7.99 0.02 1 501 46 TRP CA C 57.18 0.2 1 502 46 TRP HA H 4.33 0.02 1 503 46 TRP CB C 30.01 0.2 1 504 46 TRP HB2 H 2.93 0.02 2 505 46 TRP HB3 H 3.19 0.02 2 506 46 TRP CD1 C 126.89 0.2 1 507 46 TRP NE1 N 129.57 0.15 1 508 46 TRP HD1 H 6.77 0.02 1 509 46 TRP CZ2 C 114.26 0.2 1 510 46 TRP HE1 H 10.10 0.02 1 511 46 TRP CH2 C 124.49 0.2 1 512 46 TRP HZ2 H 7.38 0.02 1 513 46 TRP HH2 H 6.87 0.02 1 514 46 TRP C C 175.87 0.2 1 515 47 THR N N 119.05 0.15 1 516 47 THR H H 9.29 0.02 1 517 47 THR CA C 62.96 0.2 1 518 47 THR HA H 4.52 0.02 1 519 47 THR CB C 69.87 0.2 1 520 47 THR HB H 4.32 0.02 1 521 47 THR HG2 H 1.17 0.02 1 522 47 THR CG2 C 21.35 0.2 1 523 47 THR C C 174.10 0.2 1 524 48 LEU N N 130.97 0.15 1 525 48 LEU H H 9.15 0.02 1 526 48 LEU CA C 55.95 0.2 1 527 48 LEU HA H 4.39 0.02 1 528 48 LEU CB C 41.75 0.2 1 529 48 LEU HB2 H 1.52 0.02 2 530 48 LEU HB3 H 1.86 0.02 2 531 48 LEU CG C 27.44 0.2 1 532 48 LEU HG H 1.16 0.02 1 533 48 LEU HD1 H 0.57 0.02 2 534 48 LEU HD2 H 0.63 0.02 2 535 48 LEU CD1 C 24.52 0.2 2 536 48 LEU CD2 C 25.76 0.2 2 537 48 LEU C C 175.74 0.2 1 538 49 VAL N N 129.91 0.15 1 539 49 VAL H H 9.11 0.02 1 540 49 VAL CA C 64.23 0.2 1 541 49 VAL HA H 3.98 0.02 1 542 49 VAL CB C 32.99 0.2 1 543 49 VAL HB H 1.73 0.02 1 544 49 VAL HG1 H 0.86 0.02 2 545 49 VAL HG2 H 0.91 0.02 2 546 49 VAL CG1 C 22.16 0.2 2 547 49 VAL CG2 C 21.37 0.2 2 548 49 VAL C C 176.08 0.2 1 549 50 GLU N N 115.16 0.15 1 550 50 GLU H H 7.33 0.02 1 551 50 GLU CA C 55.24 0.2 1 552 50 GLU HA H 4.57 0.02 1 553 50 GLU CB C 33.62 0.2 1 554 50 GLU HB2 H 1.92 0.02 2 555 50 GLU HB3 H 1.99 0.02 2 556 50 GLU CG C 36.04 0.2 1 557 50 GLU HG2 H 2.08 0.02 2 558 50 GLU HG3 H 2.08 0.02 2 559 50 GLU C C 172.88 0.2 1 560 51 GLN N N 119.80 0.15 1 561 51 GLN H H 8.57 0.02 1 562 51 GLN CA C 54.83 0.2 1 563 51 GLN HA H 5.04 0.02 1 564 51 GLN CB C 32.01 0.2 1 565 51 GLN HB2 H 2.05 0.02 1 566 51 GLN HB3 H 2.05 0.02 1 567 51 GLN CG C 33.19 0.2 1 568 51 GLN HG2 H 2.24 0.02 2 569 51 GLN HG3 H 2.31 0.02 2 570 51 GLN NE2 N 109.84 0.15 1 571 51 GLN HE21 H 6.65 0.02 2 572 51 GLN HE22 H 7.43 0.02 2 573 51 GLN C C 173.88 0.2 1 574 52 LYS N N 122.69 0.15 1 575 52 LYS H H 9.18 0.02 1 576 52 LYS CA C 54.52 0.2 1 577 52 LYS HA H 4.62 0.02 1 578 52 LYS CB C 35.97 0.2 1 579 52 LYS HB2 H 1.68 0.02 2 580 52 LYS HB3 H 2.06 0.02 2 581 52 LYS CG C 24.97 0.2 1 582 52 LYS HG2 H 1.29 0.02 2 583 52 LYS HG3 H 1.42 0.02 2 584 52 LYS CD C 29.21 0.2 1 585 52 LYS HD2 H 1.52 0.02 2 586 52 LYS HD3 H 1.62 0.02 2 587 52 LYS CE C 42.08 0.2 1 588 52 LYS HE2 H 2.76 0.02 1 589 52 LYS HE3 H 2.76 0.02 1 590 52 LYS C C 175.90 0.2 1 591 53 LYS N N 122.49 0.15 1 592 53 LYS H H 8.60 0.02 1 593 53 LYS CA C 59.05 0.2 1 594 53 LYS HA H 4.06 0.02 1 596 53 LYS HB2 H 1.76 0.02 1 597 53 LYS HB3 H 1.76 0.02 1 598 53 LYS CG C 24.66 0.2 1 599 53 LYS HG2 H 1.31 0.02 2 600 53 LYS HG3 H 1.42 0.02 2 601 53 LYS CD C 29.21 0.2 1 602 53 LYS HD2 H 1.65 0.02 1 603 53 LYS HD3 H 1.65 0.02 1 604 53 LYS CE C 42.03 0.2 1 605 53 LYS HE2 H 2.93 0.02 1 606 53 LYS HE3 H 2.93 0.02 1 607 53 LYS C C 178.23 0.2 1 608 54 GLY N N 113.91 0.15 1 609 54 GLY H H 9.00 0.02 1 610 54 GLY CA C 46.42 0.2 1 611 54 GLY HA2 H 3.87 0.02 1 612 54 GLY HA3 H 3.87 0.02 1 613 54 GLY C C 174.33 0.2 1 614 55 TYR N N 124.08 0.15 1 615 55 TYR H H 8.13 0.02 1 616 55 TYR CA C 57.14 0.2 1 617 55 TYR HA H 5.75 0.02 1 618 55 TYR CB C 41.76 0.2 1 619 55 TYR HB2 H 2.28 0.02 2 620 55 TYR HB3 H 2.98 0.02 2 621 55 TYR CD1 C 132.71 0.2 1 622 55 TYR HD1 H 6.58 0.02 1 623 55 TYR CE1 C 117.23 0.2 1 624 55 TYR HE1 H 6.30 0.02 1 625 55 TYR CE2 C 117.23 0.2 1 626 55 TYR HE2 H 6.30 0.02 1 627 55 TYR CD2 C 132.71 0.2 1 628 55 TYR HD2 H 6.58 0.02 1 629 55 TYR C C 172.59 0.2 1 630 56 VAL N N 125.41 0.15 1 631 56 VAL H H 7.95 0.02 1 632 56 VAL CA C 60.60 0.2 1 633 56 VAL HA H 4.03 0.02 1 634 56 VAL CB C 35.94 0.2 1 635 56 VAL HB H 1.24 0.02 1 636 56 VAL HG1 H 0.18 0.02 2 637 56 VAL HG2 H 0.49 0.02 2 638 56 VAL CG1 C 22.27 0.2 2 639 56 VAL CG2 C 21.84 0.2 2 640 56 VAL C C 170.89 0.2 1 641 57 LEU N N 126.30 0.15 1 642 57 LEU H H 7.90 0.02 1 643 57 LEU CA C 53.38 0.2 1 644 57 LEU HA H 4.92 0.02 1 645 57 LEU CB C 44.57 0.2 1 646 57 LEU HB2 H 1.31 0.02 2 647 57 LEU HB3 H 1.56 0.02 2 648 57 LEU CG C 28.71 0.2 1 649 57 LEU HG H 1.21 0.02 1 650 57 LEU HD1 H 0.74 0.02 2 651 57 LEU HD2 H 0.79 0.02 2 652 57 LEU CD1 C 24.94 0.2 2 653 57 LEU CD2 C 24.17 0.2 2 654 57 LEU C C 174.95 0.2 1 655 58 PHE N N 125.52 0.15 1 656 58 PHE H H 9.00 0.02 1 657 58 PHE CA C 55.67 0.2 1 658 58 PHE HA H 5.75 0.02 1 659 58 PHE CB C 44.72 0.2 1 660 58 PHE HB2 H 2.38 0.02 2 661 58 PHE HB3 H 3.18 0.02 2 662 58 PHE CD1 C 130.69 0.2 1 663 58 PHE HD1 H 7.17 0.02 1 664 58 PHE HE1 H 7.47 0.02 1 665 58 PHE HE2 H 7.47 0.02 1 666 58 PHE CD2 C 130.69 0.2 1 667 58 PHE HD2 H 7.17 0.02 1 668 58 PHE C C 174.76 0.2 1 669 59 ARG N N 120.53 0.15 1 670 59 ARG H H 9.53 0.02 1 671 59 ARG CA C 54.42 0.2 1 672 59 ARG HA H 6.09 0.02 1 673 59 ARG CB C 36.37 0.2 1 674 59 ARG HB2 H 1.57 0.02 2 675 59 ARG HB3 H 1.72 0.02 2 676 59 ARG CG C 28.39 0.2 1 677 59 ARG HG2 H 1.60 0.02 2 678 59 ARG HG3 H 1.60 0.02 2 679 59 ARG CD C 43.62 0.2 1 680 59 ARG HD2 H 3.07 0.02 2 681 59 ARG HD3 H 3.16 0.02 2 682 59 ARG NE N 83.63 0.15 1 683 59 ARG HE H 7.28 0.02 1 684 59 ARG C C 175.20 0.2 1 685 60 LYS N N 124.42 0.15 1 686 60 LYS H H 8.88 0.02 1 687 60 LYS CA C 55.64 0.2 1 688 60 LYS HA H 4.50 0.02 1 689 60 LYS CB C 36.82 0.2 1 690 60 LYS HB2 H 0.81 0.02 2 691 60 LYS HB3 H 0.90 0.02 2 692 60 LYS CG C 24.82 0.2 1 693 60 LYS HG2 H 0.71 0.02 1 694 60 LYS HG3 H 0.71 0.02 1 695 60 LYS CD C 28.89 0.2 1 696 60 LYS HD2 H 0.49 0.02 2 697 60 LYS HD3 H 0.10 0.02 2 698 60 LYS CE C 40.86 0.2 1 699 60 LYS HE2 H 1.61 0.02 2 700 60 LYS HE3 H 1.85 0.02 2 701 60 LYS C C 174.35 0.2 1 703 61 GLN H H 8.46 0.02 1 705 61 GLN HA H 4.45 0.02 1 707 61 GLN HB2 H 1.83 0.02 2 708 61 GLN HB3 H 1.99 0.02 2 709 61 GLN CG C 33.56 0.2 1 710 61 GLN HG2 H 2.21 0.02 1 711 61 GLN HG3 H 2.21 0.02 1 712 61 GLN NE2 N 110.85 0.15 1 713 61 GLN HE21 H 6.49 0.02 2 714 61 GLN HE22 H 7.42 0.02 2 716 62 MET HE H 1.88 0.02 1 717 62 MET CE C 16.19 0.2 1 718 63 ASP CA C 52.68 0.2 1 719 63 ASP HA H 4.79 0.02 1 720 63 ASP CB C 39.29 0.2 1 721 63 ASP HB2 H 2.48 0.02 2 722 63 ASP HB3 H 2.67 0.02 2 723 64 ASP N N 113.66 0.15 1 724 64 ASP H H 7.75 0.02 1 725 64 ASP CA C 52.19 0.2 1 726 64 ASP HA H 4.76 0.02 1 727 64 ASP CB C 43.34 0.2 1 728 64 ASP HB2 H 2.63 0.02 2 729 64 ASP HB3 H 2.71 0.02 2 730 64 ASP C C 173.86 0.2 1 731 65 ILE N N 114.95 0.15 1 732 65 ILE H H 9.35 0.02 1 733 65 ILE CA C 61.47 0.2 1 734 65 ILE HA H 4.32 0.02 1 735 65 ILE CB C 38.32 0.2 1 736 65 ILE HB H 2.19 0.02 1 737 65 ILE HG2 H 0.55 0.02 1 738 65 ILE CG2 C 18.92 0.2 1 739 65 ILE CG1 C 25.48 0.2 1 740 65 ILE HG12 H 0.72 0.02 2 741 65 ILE HG13 H 1.19 0.02 2 742 65 ILE HD1 H 0.53 0.02 1 743 65 ILE CD1 C 13.80 0.2 1 744 65 ILE C C 173.85 0.2 1 746 66 SER H H 9.29 0.02 1 747 66 SER CA C 56.66 0.2 1 748 66 SER HA H 2.84 0.02 1 749 66 SER CB C 63.27 0.2 1 750 66 SER HB2 H 3.77 0.02 2 751 66 SER HB3 H 3.85 0.02 2 752 66 SER C C 174.15 0.2 1 753 67 PRO CD C 50.21 0.2 1 754 67 PRO CA C 65.38 0.2 1 755 67 PRO HA H 3.92 0.02 1 756 67 PRO CB C 31.87 0.2 1 757 67 PRO HB2 H 1.77 0.02 2 758 67 PRO HB3 H 2.27 0.02 2 759 67 PRO CG C 27.77 0.2 1 760 67 PRO HG2 H 1.93 0.02 2 761 67 PRO HG3 H 2.02 0.02 2 762 67 PRO HD2 H 3.13 0.02 2 763 67 PRO HD3 H 3.33 0.02 2 764 67 PRO C C 179.93 0.2 1 765 68 LEU N N 115.62 0.15 1 766 68 LEU H H 7.80 0.02 1 767 68 LEU CA C 56.86 0.2 1 768 68 LEU HA H 4.03 0.02 1 769 68 LEU CB C 41.20 0.2 1 770 68 LEU HB2 H 0.96 0.02 2 771 68 LEU HB3 H 1.29 0.02 2 772 68 LEU CG C 27.03 0.2 1 773 68 LEU HG H 1.34 0.02 1 774 68 LEU HD1 H 0.54 0.02 2 775 68 LEU HD2 H 0.74 0.02 2 776 68 LEU CD1 C 23.47 0.2 2 777 68 LEU CD2 C 23.86 0.2 2 778 68 LEU C C 179.97 0.2 1 779 69 SER N N 119.60 0.15 1 780 69 SER H H 7.96 0.02 1 781 69 SER CA C 61.09 0.2 1 782 69 SER HA H 3.96 0.02 1 783 69 SER CB C 62.79 0.2 1 784 69 SER C C 175.18 0.2 1 785 70 LYS N N 117.45 0.15 1 786 70 LYS H H 7.34 0.02 1 787 70 LYS CA C 59.17 0.2 1 788 70 LYS HA H 4.05 0.02 1 789 70 LYS CB C 32.13 0.2 1 790 70 LYS HB2 H 1.76 0.02 2 791 70 LYS HB3 H 1.91 0.02 2 792 70 LYS CG C 27.06 0.2 1 793 70 LYS HG2 H 1.22 0.02 2 794 70 LYS CD C 29.85 0.2 1 795 70 LYS HD2 H 1.42 0.02 2 796 70 LYS HD3 H 1.62 0.02 2 797 70 LYS CE C 42.83 0.2 1 798 70 LYS HE2 H 2.66 0.02 2 799 70 LYS HE3 H 2.85 0.02 2 800 70 LYS C C 175.98 0.2 1 801 71 VAL N N 113.52 0.15 1 802 71 VAL H H 7.16 0.02 1 803 71 VAL CA C 63.26 0.2 1 804 71 VAL HA H 4.09 0.02 1 805 71 VAL CB C 32.89 0.2 1 806 71 VAL HB H 2.11 0.02 1 807 71 VAL HG1 H 0.84 0.02 2 808 71 VAL HG2 H 0.88 0.02 2 809 71 VAL CG1 C 21.09 0.2 2 810 71 VAL CG2 C 20.93 0.2 2 811 71 VAL C C 177.70 0.2 1 812 72 ASN N N 115.90 0.15 1 813 72 ASN H H 7.95 0.02 1 814 72 ASN CA C 52.05 0.2 1 815 72 ASN HA H 4.76 0.02 1 817 72 ASN HB2 H 2.55 0.02 2 818 72 ASN HB3 H 2.90 0.02 2 819 72 ASN C C 175.59 0.2 1 820 73 GLY N N 109.01 0.15 1 821 73 GLY H H 8.68 0.02 1 822 73 GLY CA C 46.66 0.2 1 823 73 GLY HA2 H 3.91 0.02 2 824 73 GLY HA3 H 4.14 0.02 2 825 73 GLY C C 172.73 0.2 1 826 74 TYR N N 128.48 0.15 1 827 74 TYR H H 9.76 0.02 1 828 74 TYR CA C 58.25 0.2 1 829 74 TYR HA H 5.29 0.02 1 830 74 TYR CB C 44.39 0.2 1 831 74 TYR HB2 H 2.50 0.02 2 832 74 TYR HB3 H 2.86 0.02 2 833 74 TYR HD1 H 6.75 0.02 1 834 74 TYR HE1 H 6.58 0.02 1 835 74 TYR HE2 H 6.58 0.02 1 836 74 TYR HD2 H 6.75 0.02 1 837 74 TYR C C 175.65 0.2 1 838 75 ILE N N 122.65 0.15 1 839 75 ILE H H 9.89 0.02 1 840 75 ILE CA C 60.05 0.2 1 841 75 ILE HA H 5.27 0.02 1 843 75 ILE HB H 1.76 0.02 1 844 75 ILE HG2 H 0.85 0.02 1 845 75 ILE CG2 C 17.70 0.2 1 846 75 ILE CG1 C 29.41 0.2 1 847 75 ILE HG12 H 1.04 0.02 2 848 75 ILE HG13 H 1.79 0.02 2 849 75 ILE HD1 H 0.48 0.02 1 850 75 ILE CD1 C 13.93 0.2 1 851 75 ILE C C 175.24 0.2 1 852 76 GLY N N 113.51 0.15 1 853 76 GLY H H 9.06 0.02 1 854 76 GLY CA C 44.76 0.2 1 855 76 GLY HA2 H 3.83 0.02 2 856 76 GLY HA3 H 4.96 0.02 2 857 76 GLY C C 171.35 0.2 1 858 77 VAL N N 118.17 0.15 1 859 77 VAL H H 8.92 0.02 1 860 77 VAL CA C 58.51 0.2 1 861 77 VAL HA H 5.40 0.02 1 862 77 VAL CB C 36.05 0.2 1 863 77 VAL HB H 1.74 0.02 1 864 77 VAL HG1 H 0.76 0.02 2 865 77 VAL HG2 H 0.96 0.02 2 866 77 VAL CG1 C 20.62 0.2 2 867 77 VAL CG2 C 21.52 0.2 2 868 77 VAL C C 174.17 0.2 1 869 78 SER N N 120.24 0.15 1 870 78 SER H H 8.40 0.02 1 871 78 SER CA C 56.85 0.2 1 872 78 SER HA H 4.81 0.02 1 873 78 SER CB C 65.74 0.2 1 874 78 SER HB2 H 4.03 0.02 2 875 78 SER HB3 H 4.31 0.02 2 876 78 SER C C 175.45 0.2 1 877 79 ASP N N 119.58 0.15 1 878 79 ASP H H 8.87 0.02 1 879 79 ASP CA C 56.44 0.2 1 880 79 ASP HA H 4.32 0.02 1 881 79 ASP CB C 40.23 0.2 1 882 79 ASP HB2 H 2.66 0.02 1 883 79 ASP HB3 H 2.66 0.02 1 884 79 ASP C C 176.36 0.2 1 885 80 ASN N N 114.36 0.15 1 886 80 ASN H H 8.01 0.02 1 887 80 ASN CA C 52.46 0.2 1 888 80 ASN HA H 4.81 0.02 1 890 80 ASN HB2 H 2.79 0.02 2 891 80 ASN HB3 H 2.85 0.02 2 892 80 ASN ND2 N 112.18 0.15 1 893 80 ASN HD21 H 6.86 0.02 2 894 80 ASN HD22 H 7.51 0.02 2 895 80 ASN C C 175.64 0.2 1 896 81 GLY N N 106.81 0.15 1 897 81 GLY H H 8.06 0.02 1 898 81 GLY CA C 46.17 0.2 1 899 81 GLY HA2 H 3.41 0.02 2 900 81 GLY HA3 H 4.48 0.02 2 901 81 GLY C C 173.38 0.2 1 902 82 VAL N N 119.56 0.15 1 903 82 VAL H H 7.78 0.02 1 904 82 VAL CA C 63.28 0.2 1 905 82 VAL HA H 4.09 0.02 1 906 82 VAL CB C 31.98 0.2 1 907 82 VAL HB H 2.00 0.02 1 908 82 VAL HG1 H 0.73 0.02 2 909 82 VAL HG2 H 0.79 0.02 2 910 82 VAL CG1 C 21.74 0.2 2 911 82 VAL CG2 C 22.01 0.2 2 912 82 VAL C C 176.98 0.2 1 913 83 ILE N N 132.06 0.15 1 914 83 ILE H H 8.76 0.02 1 915 83 ILE CA C 58.94 0.2 1 916 83 ILE HA H 4.66 0.02 1 917 83 ILE CB C 36.09 0.2 1 918 83 ILE HB H 1.47 0.02 1 919 83 ILE HG2 H 0.54 0.02 1 920 83 ILE CG2 C 16.57 0.2 1 921 83 ILE CG1 C 27.18 0.2 1 922 83 ILE HG12 H 1.12 0.02 2 923 83 ILE HG13 H 1.51 0.02 2 924 83 ILE HD1 H 0.62 0.02 1 925 83 ILE CD1 C 10.60 0.2 1 926 83 ILE C C 175.28 0.2 1 927 84 SER N N 122.04 0.15 1 928 84 SER H H 8.83 0.02 1 929 84 SER CA C 57.39 0.2 1 930 84 SER HA H 5.74 0.02 1 931 84 SER CB C 67.77 0.2 1 932 84 SER HB2 H 3.20 0.02 2 933 84 SER HB3 H 3.54 0.02 2 934 84 SER C C 172.22 0.2 1 935 85 THR N N 109.57 0.15 1 936 85 THR H H 8.46 0.02 1 937 85 THR CA C 59.35 0.2 1 938 85 THR HA H 5.34 0.02 1 939 85 THR CB C 70.93 0.2 1 940 85 THR HB H 4.53 0.02 1 941 85 THR HG2 H 1.43 0.02 1 942 85 THR CG2 C 26.32 0.2 1 943 85 THR C C 173.89 0.2 1 944 86 PHE N N 117.38 0.15 1 945 86 PHE H H 9.36 0.02 1 946 86 PHE CA C 57.99 0.2 1 947 86 PHE HA H 5.00 0.02 1 948 86 PHE CB C 44.29 0.2 1 949 86 PHE HB2 H 2.51 0.02 2 950 86 PHE HB3 H 2.86 0.02 2 951 86 PHE CD1 C 131.58 0.2 1 952 86 PHE HD1 H 7.04 0.02 1 953 86 PHE CD2 C 131.58 0.2 1 954 86 PHE HD2 H 7.04 0.02 1 955 86 PHE C C 175.51 0.2 1 956 87 HIS N N 118.27 0.15 1 957 87 HIS H H 8.79 0.02 1 958 87 HIS CA C 54.87 0.2 1 959 87 HIS HA H 4.94 0.02 1 961 87 HIS HB2 H 2.97 0.02 2 962 87 HIS HB3 H 3.14 0.02 2 963 87 HIS C C 175.80 0.2 1 964 88 GLY N N 114.05 0.15 1 965 88 GLY H H 8.79 0.02 1 966 88 GLY CA C 43.57 0.2 1 967 88 GLY HA2 H 3.72 0.02 2 968 88 GLY HA3 H 4.30 0.02 2 969 88 GLY C C 170.81 0.2 1 971 89 ARG H H 7.69 0.02 1 972 89 ARG CA C 54.64 0.2 1 973 89 ARG HA H 2.58 0.02 1 974 89 ARG CB C 29.16 0.2 1 975 89 ARG HB2 H 1.21 0.02 2 976 89 ARG HB3 H 1.29 0.02 2 977 89 ARG CG C 27.48 0.2 1 978 89 ARG HG2 H 0.98 0.02 2 979 89 ARG HG3 H 1.18 0.02 2 980 89 ARG CD C 43.40 0.2 1 981 89 ARG HD2 H 2.96 0.02 2 982 89 ARG HD3 H 2.99 0.02 2 983 89 ARG C C 175.59 0.2 1 984 90 PRO CD C 49.79 0.2 1 985 90 PRO CA C 62.99 0.2 1 986 90 PRO HA H 3.44 0.02 1 987 90 PRO CB C 29.92 0.2 1 988 90 PRO HB2 H 0.29 0.02 2 989 90 PRO HB3 H 1.25 0.02 2 990 90 PRO CG C 27.49 0.2 1 991 90 PRO HG2 H 1.03 0.02 2 992 90 PRO HG3 H 1.56 0.02 2 993 90 PRO HD2 H 2.85 0.02 2 994 90 PRO HD3 H 3.08 0.02 2 995 90 PRO C C 175.36 0.2 1 997 91 GLU H H 8.08 0.02 1 998 91 GLU CA C 54.02 0.2 1 999 91 GLU HA H 4.57 0.02 1 1000 91 GLU CB C 30.09 0.2 1 1001 91 GLU HB2 H 1.71 0.02 2 1002 91 GLU HB3 H 2.09 0.02 2 1003 91 GLU CG C 35.90 0.2 1 1004 91 GLU HG2 H 2.06 0.02 2 1005 91 GLU HG3 H 2.07 0.02 2 1006 91 GLU C C 175.42 0.2 1 1007 92 PRO CD C 50.42 0.2 1 1008 92 PRO CA C 66.07 0.2 1 1009 92 PRO HA H 4.24 0.02 1 1010 92 PRO CB C 31.50 0.2 1 1011 92 PRO HB2 H 1.83 0.02 2 1012 92 PRO HB3 H 2.33 0.02 2 1013 92 PRO CG C 27.82 0.2 1 1014 92 PRO HG2 H 1.93 0.02 2 1015 92 PRO HG3 H 2.09 0.02 2 1016 92 PRO HD2 H 3.71 0.02 1 1017 92 PRO HD3 H 3.71 0.02 1 1018 92 PRO C C 177.46 0.2 1 1019 93 ALA N N 116.50 0.15 1 1020 93 ALA H H 8.15 0.02 1 1021 93 ALA CA C 52.15 0.2 1 1022 93 ALA HA H 4.36 0.02 1 1023 93 ALA HB H 1.39 0.02 1 1024 93 ALA CB C 18.50 0.2 1 1025 93 ALA C C 178.03 0.2 1 1026 94 SER N N 116.59 0.15 1 1027 94 SER H H 8.04 0.02 1 1028 94 SER CA C 60.23 0.2 1 1029 94 SER HA H 4.33 0.02 1 1030 94 SER CB C 63.71 0.2 1 1031 94 SER HB2 H 3.79 0.02 2 1032 94 SER HB3 H 4.01 0.02 2 1033 94 SER C C 173.71 0.2 1 1035 95 GLU H H 8.81 0.02 1 1036 95 GLU CA C 53.23 0.2 1 1037 95 GLU HA H 4.81 0.02 1 1038 95 GLU CB C 30.55 0.2 1 1039 95 GLU HB2 H 1.92 0.02 2 1040 95 GLU HB3 H 1.99 0.02 2 1041 95 GLU CG C 35.81 0.2 1 1042 95 GLU HG2 H 2.25 0.02 2 1043 95 GLU HG3 H 2.30 0.02 2 1044 95 GLU C C 174.09 0.2 1 1045 96 PRO CD C 50.91 0.2 1 1046 96 PRO CA C 62.09 0.2 1 1047 96 PRO HA H 3.80 0.02 1 1048 96 PRO CB C 32.36 0.2 1 1049 96 PRO HB2 H 1.34 0.02 2 1050 96 PRO HB3 H 1.34 0.02 2 1051 96 PRO CG C 26.68 0.2 1 1052 96 PRO HG2 H 1.74 0.02 2 1053 96 PRO HG3 H 1.74 0.02 2 1054 96 PRO HD2 H 3.69 0.02 1 1055 96 PRO HD3 H 3.69 0.02 1 1056 96 PRO C C 177.02 0.2 1 1057 97 ILE N N 123.15 0.15 1 1058 97 ILE H H 8.73 0.02 1 1059 97 ILE CA C 63.14 0.2 1 1060 97 ILE HA H 3.63 0.02 1 1061 97 ILE CB C 36.56 0.2 1 1062 97 ILE HB H 1.85 0.02 1 1063 97 ILE HG2 H 0.57 0.02 1 1064 97 ILE CG2 C 17.30 0.2 1 1065 97 ILE CG1 C 27.40 0.2 1 1066 97 ILE HG12 H 0.74 0.02 2 1067 97 ILE HG13 H 0.99 0.02 2 1068 97 ILE HD1 H 0.07 0.02 1 1069 97 ILE CD1 C 11.65 0.2 1 1070 97 ILE C C 176.81 0.2 1 1071 98 GLN N N 114.87 0.15 1 1072 98 GLN H H 6.89 0.02 1 1073 98 GLN CA C 54.23 0.2 1 1074 98 GLN HA H 4.29 0.02 1 1075 98 GLN CB C 32.50 0.2 1 1076 98 GLN HB2 H 1.61 0.02 2 1077 98 GLN HB3 H 1.97 0.02 2 1078 98 GLN CG C 33.31 0.2 1 1079 98 GLN HG2 H 1.62 0.02 2 1080 98 GLN HG3 H 1.73 0.02 2 1081 98 GLN NE2 N 111.79 0.15 1 1082 98 GLN HE21 H 6.65 0.02 2 1083 98 GLN HE22 H 6.78 0.02 2 1084 98 GLN C C 173.06 0.2 1 1085 99 SER N N 120.03 0.15 1 1086 99 SER H H 8.38 0.02 1 1087 99 SER CA C 57.54 0.2 1 1088 99 SER HA H 5.07 0.02 1 1089 99 SER CB C 64.69 0.2 1 1090 99 SER HB2 H 3.39 0.02 2 1091 99 SER HB3 H 3.57 0.02 2 1092 99 SER C C 173.77 0.2 1 1093 100 PHE N N 121.91 0.15 1 1094 100 PHE H H 8.98 0.02 1 1095 100 PHE CA C 59.81 0.2 1 1096 100 PHE HA H 4.41 0.02 1 1097 100 PHE CB C 39.68 0.2 1 1098 100 PHE HB2 H 2.11 0.02 2 1099 100 PHE HB3 H 2.96 0.02 2 1100 100 PHE CD1 C 131.05 0.2 1 1101 100 PHE HD1 H 7.17 0.02 1 1102 100 PHE CE1 C 131.84 0.2 1 1103 100 PHE HE1 H 7.45 0.02 1 1104 100 PHE CE2 C 131.84 0.2 1 1105 100 PHE HE2 H 7.45 0.02 1 1106 100 PHE CD2 C 131.05 0.2 1 1107 100 PHE HD2 H 7.17 0.02 1 1108 100 PHE C C 174.27 0.2 1 1109 101 PHE N N 112.60 0.15 1 1110 101 PHE H H 6.44 0.02 1 1111 101 PHE CA C 54.98 0.2 1 1112 101 PHE HA H 4.84 0.02 1 1113 101 PHE CB C 39.75 0.2 1 1114 101 PHE HB2 H 3.23 0.02 2 1115 101 PHE HB3 H 3.45 0.02 2 1116 101 PHE CD1 C 132.90 0.2 1 1117 101 PHE HD1 H 7.06 0.02 1 1118 101 PHE CE1 C 130.98 0.2 1 1119 101 PHE HE1 H 7.17 0.02 1 1120 101 PHE CE2 C 130.98 0.2 1 1121 101 PHE HE2 H 7.17 0.02 1 1122 101 PHE CD2 C 132.90 0.2 1 1123 101 PHE HD2 H 7.06 0.02 1 1124 101 PHE C C 172.83 0.2 1 1125 102 GLN N N 120.90 0.15 1 1126 102 GLN H H 8.94 0.02 1 1127 102 GLN CA C 54.95 0.2 1 1128 102 GLN HA H 4.93 0.02 1 1129 102 GLN CB C 31.00 0.2 1 1130 102 GLN HB2 H 1.88 0.02 2 1131 102 GLN HB3 H 2.10 0.02 2 1132 102 GLN CG C 34.00 0.2 1 1133 102 GLN HG2 H 2.27 0.02 2 1134 102 GLN HG3 H 2.35 0.02 2 1135 102 GLN NE2 N 111.91 0.15 1 1136 102 GLN HE21 H 6.82 0.02 2 1137 102 GLN HE22 H 7.61 0.02 2 1138 102 GLN C C 175.88 0.2 1 1139 103 ILE N N 119.95 0.15 1 1140 103 ILE H H 8.97 0.02 1 1141 103 ILE CA C 59.30 0.2 1 1142 103 ILE HA H 4.80 0.02 1 1143 103 ILE CB C 42.16 0.2 1 1144 103 ILE HB H 1.72 0.02 1 1145 103 ILE HG2 H 1.01 0.02 1 1146 103 ILE CG2 C 19.40 0.2 1 1147 103 ILE CG1 C 25.81 0.2 1 1148 103 ILE HG12 H 1.12 0.02 2 1149 103 ILE HG13 H 1.25 0.02 2 1150 103 ILE HD1 H 0.73 0.02 1 1151 103 ILE CD1 C 15.97 0.2 1 1152 103 ILE C C 174.19 0.2 1 1153 104 ASP N N 119.52 0.15 1 1154 104 ASP H H 7.79 0.02 1 1155 104 ASP CA C 52.16 0.2 1 1156 104 ASP HA H 4.79 0.02 1 1157 104 ASP CB C 40.47 0.2 1 1158 104 ASP HB2 H 2.57 0.02 2 1159 104 ASP HB3 H 2.82 0.02 2 1160 104 ASP C C 176.80 0.2 1 1161 105 LEU N N 125.48 0.15 1 1162 105 LEU H H 8.45 0.02 1 1163 105 LEU CA C 57.88 0.2 1 1164 105 LEU HA H 3.71 0.02 1 1165 105 LEU CB C 42.53 0.2 1 1166 105 LEU HB2 H 1.51 0.02 2 1167 105 LEU HB3 H 1.64 0.02 2 1168 105 LEU CG C 27.60 0.2 1 1169 105 LEU HG H 1.63 0.02 1 1170 105 LEU HD1 H 0.80 0.02 2 1171 105 LEU HD2 H 0.88 0.02 2 1172 105 LEU CD1 C 24.61 0.2 2 1173 105 LEU CD2 C 25.25 0.2 2 1174 105 LEU C C 178.56 0.2 1 1175 106 GLU N N 114.00 0.15 1 1176 106 GLU H H 8.14 0.02 1 1177 106 GLU CA C 57.81 0.2 1 1178 106 GLU HA H 3.96 0.02 1 1179 106 GLU CB C 29.20 0.2 1 1180 106 GLU HB2 H 2.04 0.02 1 1181 106 GLU HB3 H 2.04 0.02 1 1182 106 GLU CG C 36.62 0.2 1 1183 106 GLU HG2 H 2.20 0.02 2 1184 106 GLU HG3 H 2.32 0.02 2 1185 106 GLU C C 177.74 0.2 1 1186 107 ARG N N 115.78 0.15 1 1187 107 ARG H H 7.53 0.02 1 1188 107 ARG CA C 56.38 0.2 1 1189 107 ARG HA H 4.19 0.02 1 1190 107 ARG CB C 31.33 0.2 1 1191 107 ARG HB2 H 1.86 0.02 2 1192 107 ARG HB3 H 2.13 0.02 2 1193 107 ARG CG C 27.97 0.2 1 1194 107 ARG HG2 H 1.67 0.02 2 1195 107 ARG HG3 H 1.75 0.02 2 1196 107 ARG CD C 43.78 0.2 1 1197 107 ARG HD2 H 3.29 0.02 1 1198 107 ARG HD3 H 3.29 0.02 1 1199 107 ARG NE N 84.49 0.15 1 1200 107 ARG HE H 7.48 0.02 1 1201 107 ARG C C 176.39 0.2 1 1202 108 LEU N N 118.97 0.15 1 1203 108 LEU H H 7.02 0.02 1 1204 108 LEU CA C 55.06 0.2 1 1205 108 LEU HA H 3.83 0.02 1 1206 108 LEU CB C 43.08 0.2 1 1207 108 LEU HB2 H 1.28 0.02 2 1208 108 LEU HB3 H 1.47 0.02 2 1209 108 LEU CG C 27.55 0.2 1 1210 108 LEU HG H 1.16 0.02 1 1211 108 LEU HD1 H 0.20 0.02 2 1212 108 LEU HD2 H 0.45 0.02 2 1213 108 LEU CD1 C 24.27 0.2 2 1214 108 LEU CD2 C 26.36 0.2 2 1215 108 LEU C C 176.96 0.2 1 1216 109 GLU N N 122.36 0.15 1 1217 109 GLU H H 8.49 0.02 1 1218 109 GLU CA C 57.18 0.2 1 1219 109 GLU HA H 4.17 0.02 1 1220 109 GLU CB C 30.15 0.2 1 1221 109 GLU HB2 H 1.78 0.02 2 1222 109 GLU HB3 H 2.20 0.02 2 1223 109 GLU CG C 36.68 0.2 1 1224 109 GLU HG2 H 2.48 0.02 2 1225 109 GLU HG3 H 2.52 0.02 2 1228 110 SER H H 8.87 0.02 1 1229 110 SER CA C 57.14 0.2 1 1230 110 SER HA H 4.70 0.02 1 1231 110 SER CB C 62.66 0.2 1 1232 110 SER HB2 H 3.89 0.02 2 1233 111 HIS CA C 59.43 0.2 1 1234 111 HIS HA H 4.29 0.02 1 1235 111 HIS CB C 29.11 0.2 1 1236 111 HIS HB2 H 3.10 0.02 2 1237 111 HIS HB3 H 3.22 0.02 2 1238 111 HIS C C 177.44 0.2 1 1239 112 MET N N 119.95 0.15 1 1240 112 MET H H 6.95 0.02 1 1241 112 MET CA C 56.49 0.2 1 1242 112 MET HA H 4.31 0.02 1 1243 112 MET CB C 31.78 0.2 1 1244 112 MET HB2 H 2.36 0.02 2 1245 112 MET HB3 H 2.41 0.02 2 1246 112 MET CG C 31.72 0.2 1 1247 112 MET HG2 H 1.93 0.02 1 1248 112 MET HG3 H 1.93 0.02 1 1249 112 MET HE H 2.00 0.02 1 1250 112 MET CE C 16.75 0.2 1 1251 112 MET C C 178.02 0.2 1 1252 113 GLN N N 119.18 0.15 1 1253 113 GLN H H 8.23 0.02 1 1254 113 GLN CA C 60.02 0.2 1 1255 113 GLN HA H 3.60 0.02 1 1256 113 GLN CB C 28.61 0.2 1 1257 113 GLN HB2 H 2.00 0.02 2 1258 113 GLN HB3 H 2.07 0.02 2 1259 113 GLN CG C 34.40 0.2 1 1260 113 GLN HG2 H 2.06 0.02 2 1261 113 GLN HG3 H 2.22 0.02 2 1262 113 GLN NE2 N 111.80 0.15 1 1263 113 GLN HE21 H 6.77 0.02 2 1264 113 GLN HE22 H 7.15 0.02 2 1265 113 GLN C C 177.51 0.2 1 1266 114 LYS N N 115.55 0.15 1 1267 114 LYS H H 7.68 0.02 1 1268 114 LYS CA C 59.32 0.2 1 1269 114 LYS HA H 3.87 0.02 1 1270 114 LYS CB C 32.03 0.2 1 1271 114 LYS HB2 H 1.79 0.02 2 1272 114 LYS HB3 H 1.84 0.02 2 1273 114 LYS CG C 25.19 0.2 1 1274 114 LYS HG2 H 1.41 0.02 2 1275 114 LYS HG3 H 1.57 0.02 2 1276 114 LYS CD C 29.10 0.2 1 1277 114 LYS HD2 H 1.60 0.02 1 1278 114 LYS HD3 H 1.60 0.02 1 1279 114 LYS CE C 42.09 0.2 1 1280 114 LYS HE2 H 2.89 0.02 2 1281 114 LYS HE3 H 2.89 0.02 2 1282 114 LYS C C 179.37 0.2 1 1283 115 ASN N N 117.24 0.15 1 1284 115 ASN H H 7.75 0.02 1 1285 115 ASN CA C 55.71 0.2 1 1286 115 ASN HA H 4.41 0.02 1 1287 115 ASN CB C 37.84 0.2 1 1288 115 ASN HB2 H 2.70 0.02 2 1289 115 ASN HB3 H 2.86 0.02 2 1290 115 ASN ND2 N 111.12 0.15 1 1291 115 ASN HD21 H 6.91 0.02 2 1292 115 ASN C C 177.23 0.2 1 1293 116 LEU N N 120.24 0.15 1 1294 116 LEU H H 8.24 0.02 1 1295 116 LEU CA C 57.86 0.2 1 1296 116 LEU HA H 4.07 0.02 1 1297 116 LEU CB C 42.19 0.2 1 1298 116 LEU HB2 H 1.49 0.02 2 1299 116 LEU HB3 H 1.62 0.02 2 1300 116 LEU CG C 27.05 0.2 1 1301 116 LEU HG H 1.47 0.02 1 1302 116 LEU HD1 H 0.71 0.02 2 1303 116 LEU HD2 H 0.78 0.02 2 1304 116 LEU CD1 C 25.69 0.2 2 1305 116 LEU CD2 C 23.67 0.2 2 1306 116 LEU C C 178.56 0.2 1 1307 117 LEU N N 117.19 0.15 1 1308 117 LEU H H 7.86 0.02 1 1309 117 LEU CA C 57.59 0.2 1 1310 117 LEU HA H 3.99 0.02 1 1311 117 LEU CB C 41.82 0.2 1 1312 117 LEU HB2 H 1.43 0.02 2 1313 117 LEU HB3 H 1.75 0.02 2 1314 117 LEU CG C 27.42 0.2 1 1315 117 LEU HG H 1.66 0.02 1 1316 117 LEU HD1 H 0.76 0.02 2 1317 117 LEU HD2 H 0.78 0.02 2 1318 117 LEU CD1 C 22.97 0.2 2 1319 117 LEU CD2 C 25.17 0.2 2 1320 117 LEU C C 179.22 0.2 1 1321 118 LYS N N 115.66 0.15 1 1322 118 LYS H H 7.33 0.02 1 1323 118 LYS CA C 56.94 0.2 1 1324 118 LYS HA H 4.24 0.02 1 1326 118 LYS HB2 H 1.87 0.02 2 1327 118 LYS HB3 H 1.91 0.02 2 1328 118 LYS CG C 24.77 0.2 1 1329 118 LYS HG2 H 1.56 0.02 1 1330 118 LYS HG3 H 1.56 0.02 1 1331 118 LYS CD C 29.23 0.2 1 1332 118 LYS HD2 H 1.65 0.02 1 1333 118 LYS HD3 H 1.65 0.02 1 1334 118 LYS CE C 42.01 0.2 1 1335 118 LYS HE2 H 2.95 0.02 1 1336 118 LYS HE3 H 2.95 0.02 1 1337 118 LYS C C 176.90 0.2 1 1339 119 GLY H H 7.69 0.02 1 1340 119 GLY CA C 43.79 0.2 1 1341 119 GLY HA2 H 4.03 0.02 2 1342 119 GLY HA3 H 4.13 0.02 2 1344 120 ILE CA C 58.29 0.2 1 1345 120 ILE HA H 4.68 0.02 1 1346 120 ILE CB C 40.99 0.2 1 1347 120 ILE HB H 1.79 0.02 1 1348 120 ILE HG2 H 1.01 0.02 1 1349 120 ILE CG2 C 17.02 0.2 1 1350 120 ILE CG1 C 27.71 0.2 1 1351 120 ILE HG12 H 1.65 0.02 2 1352 120 ILE HG13 H 0.96 0.02 2 1353 120 ILE HD1 H 0.79 0.02 1 1354 120 ILE CD1 C 14.11 0.2 1 1355 121 PRO CD C 51.04 0.2 1 1356 121 PRO CA C 62.33 0.2 1 1357 121 PRO HA H 4.13 0.02 1 1358 121 PRO CB C 32.38 0.2 1 1359 121 PRO HB2 H 1.53 0.02 1 1360 121 PRO HB3 H 1.53 0.02 1 1361 121 PRO CG C 26.84 0.2 1 1362 121 PRO HG2 H 1.90 0.02 2 1363 121 PRO HG3 H 2.01 0.02 2 1364 121 PRO HD2 H 3.90 0.02 1 1365 121 PRO HD3 H 3.90 0.02 1 1366 121 PRO C C 175.57 0.2 1 1367 122 PHE N N 114.57 0.15 1 1368 122 PHE H H 7.28 0.02 1 1369 122 PHE CA C 57.22 0.2 1 1370 122 PHE HA H 4.88 0.02 1 1371 122 PHE CB C 41.68 0.2 1 1372 122 PHE HB2 H 2.90 0.02 1 1373 122 PHE HB3 H 2.90 0.02 1 1374 122 PHE C C 174.03 0.2 1 1375 123 ARG N N 115.97 0.15 1 1376 123 ARG H H 8.95 0.02 1 1377 123 ARG CA C 53.19 0.2 1 1378 123 ARG CB C 31.64 0.2 1 1379 123 ARG C C 175.77 0.2 1 1380 124 THR N N 107.06 0.15 1 1381 124 THR H H 7.62 0.02 1 1382 124 THR CA C 58.53 0.2 1 1383 124 THR HA H 4.69 0.02 1 1384 124 THR CB C 73.80 0.2 1 1385 124 THR HB H 4.60 0.02 1 1386 124 THR HG2 H 1.17 0.02 1 1387 124 THR CG2 C 22.01 0.2 1 1388 124 THR C C 174.80 0.2 1 1389 125 LYS N N 123.50 0.15 1 1390 125 LYS H H 9.82 0.02 1 1391 125 LYS CA C 60.42 0.2 1 1392 125 LYS HA H 3.98 0.02 1 1393 125 LYS CB C 32.68 0.2 1 1394 125 LYS HB2 H 1.90 0.02 2 1395 125 LYS HB3 H 2.15 0.02 2 1396 125 LYS CG C 24.79 0.2 1 1397 125 LYS HG2 H 1.26 0.02 2 1398 125 LYS HG3 H 1.27 0.02 2 1399 125 LYS CD C 30.19 0.2 1 1400 125 LYS HD2 H 1.60 0.02 1 1401 125 LYS HD3 H 1.60 0.02 1 1402 125 LYS CE C 42.15 0.2 1 1403 125 LYS HE2 H 2.86 0.02 2 1404 125 LYS HE3 H 2.86 0.02 2 1405 125 LYS C C 176.83 0.2 1 1406 126 ALA N N 120.12 0.15 1 1407 126 ALA H H 8.31 0.02 1 1408 126 ALA CA C 55.10 0.2 1 1409 126 ALA HA H 4.22 0.02 1 1410 126 ALA HB H 1.40 0.02 1 1411 126 ALA CB C 18.27 0.2 1 1412 126 ALA C C 180.37 0.2 1 1413 127 GLU N N 117.48 0.15 1 1414 127 GLU H H 7.92 0.02 1 1415 127 GLU CA C 59.21 0.2 1 1416 127 GLU HA H 4.10 0.02 1 1417 127 GLU CB C 31.52 0.2 1 1418 127 GLU HB2 H 2.21 0.02 2 1419 127 GLU HB3 H 2.23 0.02 2 1420 127 GLU CG C 36.94 0.2 1 1421 127 GLU HG2 H 2.35 0.02 2 1422 127 GLU HG3 H 2.47 0.02 2 1423 127 GLU C C 178.70 0.2 1 1424 128 PHE N N 118.69 0.15 1 1425 128 PHE H H 8.08 0.02 1 1426 128 PHE CA C 61.09 0.2 1 1427 128 PHE HA H 3.47 0.02 1 1428 128 PHE CB C 39.41 0.2 1 1429 128 PHE HB2 H 2.89 0.02 2 1430 128 PHE HB3 H 3.06 0.02 2 1431 128 PHE CD1 C 130.55 0.2 1 1432 128 PHE HD1 H 5.96 0.02 1 1433 128 PHE CE1 C 130.53 0.2 1 1434 128 PHE HE1 H 6.63 0.02 1 1435 128 PHE CE2 C 130.53 0.2 1 1436 128 PHE HE2 H 6.63 0.02 1 1437 128 PHE CD2 C 130.55 0.2 1 1438 128 PHE HD2 H 5.96 0.02 1 1439 128 PHE C C 175.54 0.2 1 1440 129 GLU N N 116.26 0.15 1 1441 129 GLU H H 8.62 0.02 1 1442 129 GLU CA C 59.48 0.2 1 1443 129 GLU HA H 3.43 0.02 1 1444 129 GLU CB C 29.51 0.2 1 1445 129 GLU HB2 H 1.90 0.02 2 1446 129 GLU HB3 H 2.04 0.02 2 1447 129 GLU CG C 37.48 0.2 1 1448 129 GLU HG2 H 2.17 0.02 2 1449 129 GLU HG3 H 2.62 0.02 2 1450 129 GLU C C 178.90 0.2 1 1451 130 ASP N N 118.07 0.15 1 1452 130 ASP H H 8.03 0.02 1 1453 130 ASP CA C 57.42 0.2 1 1454 130 ASP HA H 4.31 0.02 1 1455 130 ASP CB C 41.38 0.2 1 1456 130 ASP HB2 H 2.63 0.02 2 1457 130 ASP HB3 H 2.78 0.02 2 1458 130 ASP C C 179.35 0.2 1 1459 131 VAL N N 119.43 0.15 1 1460 131 VAL H H 7.73 0.02 1 1461 131 VAL CA C 66.46 0.2 1 1462 131 VAL HA H 3.74 0.02 1 1463 131 VAL CB C 31.63 0.2 1 1464 131 VAL HB H 1.84 0.02 1 1465 131 VAL HG1 H 0.81 0.02 2 1466 131 VAL HG2 H 1.06 0.02 2 1467 131 VAL CG1 C 22.74 0.2 2 1468 131 VAL CG2 C 22.54 0.2 2 1469 131 VAL C C 178.41 0.2 1 1470 132 ILE N N 119.97 0.15 1 1471 132 ILE H H 7.88 0.02 1 1472 132 ILE CA C 62.71 0.2 1 1473 132 ILE HA H 3.42 0.02 1 1474 132 ILE CB C 35.08 0.2 1 1475 132 ILE HB H 1.44 0.02 1 1476 132 ILE HG2 H 0.61 0.02 1 1477 132 ILE CG2 C 17.19 0.2 1 1478 132 ILE CG1 C 26.26 0.2 1 1479 132 ILE HG12 H 0.08 0.02 2 1480 132 ILE HG13 H 0.52 0.02 2 1481 132 ILE HD1 H -0.24 0.02 1 1482 132 ILE CD1 C 8.16 0.2 1 1483 132 ILE C C 178.13 0.2 1 1484 133 GLU N N 117.66 0.15 1 1485 133 GLU H H 8.29 0.02 1 1486 133 GLU CA C 59.17 0.2 1 1487 133 GLU HA H 3.81 0.02 1 1488 133 GLU CB C 28.99 0.2 1 1489 133 GLU HB2 H 1.94 0.02 2 1490 133 GLU HB3 H 2.04 0.02 2 1491 133 GLU CG C 36.06 0.2 1 1492 133 GLU HG2 H 2.20 0.02 2 1493 133 GLU HG3 H 2.23 0.02 2 1494 133 GLU C C 179.68 0.2 1 1495 134 HIS N N 116.97 0.15 1 1496 134 HIS H H 7.75 0.02 1 1497 134 HIS CA C 59.11 0.2 1 1498 134 HIS HA H 4.37 0.02 1 1499 134 HIS CB C 29.29 0.2 1 1500 134 HIS HB2 H 3.31 0.02 2 1501 134 HIS HB3 H 3.36 0.02 2 1502 134 HIS CD2 C 120.73 0.2 1 1503 134 HIS HD2 H 7.10 0.02 1 1504 134 HIS C C 178.44 0.2 1 1505 135 MET N N 117.35 0.15 1 1506 135 MET H H 8.62 0.02 1 1507 135 MET CA C 56.53 0.2 1 1508 135 MET HA H 4.66 0.02 1 1509 135 MET CB C 32.03 0.2 1 1510 135 MET CG C 33.14 0.2 1 1511 135 MET HG2 H 2.58 0.02 2 1512 135 MET HG3 H 2.92 0.02 2 1513 135 MET HE H 1.92 0.02 1 1514 135 MET CE C 19.12 0.2 1 1515 135 MET C C 178.24 0.2 1 1516 136 LYS N N 118.96 0.15 1 1517 136 LYS H H 8.11 0.02 1 1518 136 LYS CA C 59.14 0.2 1 1519 136 LYS HA H 3.34 0.02 1 1520 136 LYS CB C 32.23 0.2 1 1521 136 LYS HB2 H 1.60 0.02 1 1522 136 LYS HB3 H 1.60 0.02 1 1523 136 LYS CG C 25.61 0.2 1 1524 136 LYS HG2 H 0.78 0.02 2 1525 136 LYS HG3 H 1.05 0.02 2 1526 136 LYS CD C 29.36 0.2 1 1527 136 LYS HD2 H 1.28 0.02 1 1528 136 LYS HD3 H 1.28 0.02 1 1529 136 LYS CE C 41.84 0.2 1 1530 136 LYS HE2 H 2.54 0.02 2 1531 136 LYS HE3 H 2.62 0.02 2 1532 136 LYS C C 179.22 0.2 1 1533 137 THR N N 111.53 0.15 1 1534 137 THR H H 7.34 0.02 1 1535 137 THR CA C 64.52 0.2 1 1536 137 THR HA H 3.91 0.02 1 1537 137 THR CB C 69.05 0.2 1 1538 137 THR HB H 3.77 0.02 1 1539 137 THR HG2 H 0.99 0.02 1 1540 137 THR CG2 C 21.08 0.2 1 1541 137 THR C C 174.91 0.2 1 1542 138 TYR N N 118.82 0.15 1 1543 138 TYR H H 7.51 0.02 1 1544 138 TYR CA C 57.65 0.2 1 1545 138 TYR HA H 4.58 0.02 1 1546 138 TYR CB C 37.98 0.2 1 1547 138 TYR HB2 H 2.77 0.02 2 1548 138 TYR HB3 H 3.36 0.02 2 1549 138 TYR CD1 C 133.23 0.2 1 1550 138 TYR HD1 H 7.01 0.02 1 1551 138 TYR CE1 C 118.58 0.2 1 1552 138 TYR HE1 H 6.62 0.02 1 1553 138 TYR CE2 C 118.58 0.2 1 1554 138 TYR HE2 H 6.62 0.02 1 1555 138 TYR CD2 C 133.23 0.2 1 1556 138 TYR HD2 H 7.01 0.02 1 1557 138 TYR C C 174.98 0.2 1 1558 139 SER N N 115.41 0.15 1 1559 139 SER H H 7.55 0.02 1 1560 139 SER CA C 58.27 0.2 1 1561 139 SER HA H 4.75 0.02 1 1563 139 SER HB2 H 3.72 0.02 2 1564 139 SER HB3 H 3.86 0.02 2 1565 139 SER C C 173.89 0.2 1 1567 140 GLY H H 8.15 0.02 1 stop_ save_