data_7054 #Corrected using PDB structure: 2GM2A # #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 # 24 V HA 4.64 3.88 # 32 S HA 4.81 6.01 #117 A HA 5.47 4.50 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 53 Q H 11.08 8.40 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.00 -0.20 -0.03 0.26 0.06 -0.07 # #bmr7054.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr7054.str file): #HA CA CB CO N HN #N/A -0.12 -0.12 +0.26 +0.06 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.15 +/-0.18 +/-0.18 +/-0.40 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.750 0.967 0.992 0.771 0.840 0.564 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.161 0.810 0.936 0.940 2.058 0.311 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift assignments and structure determination of Xanthomonas campestris XCC1710: Northeast Structural Genomics Consortium Target XcR35 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Montelione Gaetano T. . 3 Ramelot Theresa A. . 4 Kennedy Michael A. . stop_ _BMRB_accession_number 7054 _BMRB_flat_file_name bmr7054.str _Entry_type new _Submission_date 2006-04-05 _Accession_date 2006-04-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 579 "13C chemical shifts" 468 "15N chemical shifts" 107 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; NMR chemical shift assignments of Xanthomonas campestris XCC1710 ; _Citation_status published _Citation_type "BMRB only" _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Montelione Gaetano T. . 3 Ramelot Theresa A. . 4 Kennedy Michael A. . stop_ _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name XCC1710 _Abbreviation_common XCC1710 loop_ _Mol_system_component_name _Mol_label XCC1710 $XCC1710 stop_ _System_molecular_weight 14700 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state "all free" save_ ######################## # Monomeric polymers # ######################## save_XCC1710 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XCC1710 _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MPLNQEHPDYTYALRAADGR HAKVNEQILQQSFILMPDEL VEHWPVPSLGQLQPAHMDAV LALNPAVILLGTGERQQFPS TDVLAACLTRGIGLEAMTNA AAARTYNVLASEGRRVALAM IVGGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 LEU 4 ASN 5 GLN 6 GLU 7 HIS 8 PRO 9 ASP 10 TYR 11 THR 12 TYR 13 ALA 14 LEU 15 ARG 16 ALA 17 ALA 18 ASP 19 GLY 20 ARG 21 HIS 22 ALA 23 LYS 24 VAL 25 ASN 26 GLU 27 GLN 28 ILE 29 LEU 30 GLN 31 GLN 32 SER 33 PHE 34 ILE 35 LEU 36 MET 37 PRO 38 ASP 39 GLU 40 LEU 41 VAL 42 GLU 43 HIS 44 TRP 45 PRO 46 VAL 47 PRO 48 SER 49 LEU 50 GLY 51 GLN 52 LEU 53 GLN 54 PRO 55 ALA 56 HIS 57 MET 58 ASP 59 ALA 60 VAL 61 LEU 62 ALA 63 LEU 64 ASN 65 PRO 66 ALA 67 VAL 68 ILE 69 LEU 70 LEU 71 GLY 72 THR 73 GLY 74 GLU 75 ARG 76 GLN 77 GLN 78 PHE 79 PRO 80 SER 81 THR 82 ASP 83 VAL 84 LEU 85 ALA 86 ALA 87 CYS 88 LEU 89 THR 90 ARG 91 GLY 92 ILE 93 GLY 94 LEU 95 GLU 96 ALA 97 MET 98 THR 99 ASN 100 ALA 101 ALA 102 ALA 103 ALA 104 ARG 105 THR 106 TYR 107 ASN 108 VAL 109 LEU 110 ALA 111 SER 112 GLU 113 GLY 114 ARG 115 ARG 116 VAL 117 ALA 118 LEU 119 ALA 120 MET 121 ILE 122 VAL 123 GLY 124 GLY 125 LEU 126 GLU 127 HIS 128 HIS 129 HIS 130 HIS 131 HIS 132 HIS stop_ _Sequence_homology_query_date 2006-06-22 _Sequence_homology_query_revised_last_date 2006-06-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2GM2 "A Chain A, Nmr Structure Of XanthomonasCampestris Xcc1710: Northeast Structural GenomicsConsortium Target Xcr35" 100.00 132 100 100 8e-72 GenBank AAM41004.1 "conserved hypothetical protein[Xanthomonas campestris pv. campestris str. ATCC 33913]" 106.45 124 100 100 3e-65 GenBank AAY49571.1 "conserved hypothetical protein[Xanthomonas campestris pv. campestris str. 8004]" 106.45 124 100 100 3e-65 REF NP_637080.1 "hypothetical protein XCC1710[Xanthomonas campestris pv. campestris str. ATCC 33913]" 106.45 124 100 100 3e-65 REF YP_243591.1 "hypothetical protein XC_2521[Xanthomonas campestris pv. campestris str. 8004]" 106.45 124 100 100 3e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $XCC1710 "Xanthomonas campestris" 339 Eubacteria . Xanthomonas campestris 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 $XCC1710 "recombinant technology" "E. coli" Escherichia coli BL21(DE3)+Magic ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XCC1710 0.5 mM "[U-13C; U-15N]" NaCl 100 mM ? CaCl2 20 mM ? DTT 10 mM ? NaN3 0.02 "w/v %" ? D2O 5 "v/v %" ? stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XCC1710 0.5 mM "[U-13C; U-15N]" NaCl 100 mM ? CaCl2 20 mM ? DTT 10 mM ? NaN3 0.02 "w/v %" ? D2O 100 "v/v %" ? stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model "Unity Plus" _Field_strength 500 save_ save_750MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H15N HSQC" _Sample_label ? save_ save_1H13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H13C HSQC" _Sample_label ? save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label ? save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label ? save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label ? save_ save_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label ? save_ save_HC-TOCSY-NH _Saveframe_category NMR_applied_experiment _Experiment_name HC-TOCSY-NH _Sample_label ? save_ save_CC-TOCSY-NH _Saveframe_category NMR_applied_experiment _Experiment_name CC-TOCSY-NH _Sample_label ? save_ save_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label ? save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 1 K pressure 1000 50 mbar stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label $1H15N_HSQC $1H13C_HSQC $HNCACB $CBCACONH $HCCH-TOCSY $HCCH-COSY $HC-TOCSY-NH $CC-TOCSY-NH $HNHA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name XCC1710 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 10 TYR HD1 H 6.97 0.02 3 2 10 TYR HE1 H 6.60 0.02 3 3 10 TYR CD1 C 133.08 0.2 3 4 10 TYR CE1 C 117.58 0.2 3 5 12 TYR HD1 H 7.00 0.02 3 6 12 TYR HE1 H 6.73 0.02 3 7 12 TYR CD1 C 133.58 0.2 3 8 12 TYR CE1 C 117.78 0.2 3 9 14 LEU HA H 4.78 0.02 1 10 14 LEU HG H 1.39 0.02 1 11 14 LEU HD1 H 0.76 0.02 1 12 14 LEU HD2 H 0.65 0.02 1 13 14 LEU CA C 53.48 0.2 1 14 14 LEU CG C 27.98 0.2 1 15 14 LEU CD1 C 24.68 0.2 1 16 14 LEU CD2 C 27.08 0.2 1 17 15 ARG HA H 4.39 0.02 1 18 15 ARG HD2 H 3.24 0.02 1 19 15 ARG HD3 H 3.26 0.02 1 21 15 ARG CA C 56.68 0.2 1 22 15 ARG CB C 31.28 0.2 1 23 15 ARG CG C 27.28 0.2 1 24 15 ARG CD C 42.98 0.2 1 25 16 ALA H H 7.45 0.02 1 26 16 ALA HA H 4.43 0.02 1 27 16 ALA HB H 1.37 0.02 1 28 16 ALA C C 175.86 0.2 1 29 16 ALA CA C 52.28 0.2 1 30 16 ALA CB C 22.08 0.2 1 32 17 ALA H H 8.24 0.02 1 33 17 ALA HA H 4.55 0.02 1 34 17 ALA HB H 1.30 0.02 1 35 17 ALA C C 174.76 0.2 1 36 17 ALA CA C 53.18 0.2 1 37 17 ALA CB C 23.28 0.2 1 38 17 ALA N N 118.66 0.2 1 39 18 ASP H H 8.87 0.02 1 40 18 ASP HA H 4.63 0.02 1 41 18 ASP HB2 H 2.99 0.02 2 42 18 ASP HB3 H 3.38 0.02 2 43 18 ASP C C 176.86 0.2 1 44 18 ASP CA C 53.38 0.2 1 45 18 ASP CB C 41.48 0.2 1 46 18 ASP N N 120.36 0.2 1 47 19 GLY H H 9.13 0.02 1 48 19 GLY HA2 H 3.90 0.02 2 49 19 GLY HA3 H 3.92 0.02 2 50 19 GLY C C 173.96 0.2 1 51 19 GLY CA C 47.08 0.2 1 52 19 GLY N N 103.86 0.2 1 53 20 ARG H H 8.65 0.02 1 54 20 ARG HA H 4.51 0.02 1 55 20 ARG HB2 H 1.86 0.02 2 56 20 ARG HB3 H 1.89 0.02 2 57 20 ARG C C 179.56 0.2 1 58 20 ARG CA C 56.28 0.2 1 59 20 ARG CB C 32.48 0.2 1 60 20 ARG CG C 27.38 0.2 1 61 20 ARG CD C 43.28 0.2 1 62 20 ARG N N 116.96 0.2 1 63 21 HIS H H 8.26 0.02 1 64 21 HIS HA H 5.29 0.02 1 65 21 HIS HB2 H 2.95 0.02 2 66 21 HIS HB3 H 3.10 0.02 2 67 21 HIS HD2 H 6.43 0.02 1 68 21 HIS C C 171.46 0.2 1 69 21 HIS CA C 54.58 0.2 1 70 21 HIS CB C 31.98 0.2 1 71 21 HIS CD2 C 124.88 0.2 1 72 21 HIS N N 117.26 0.2 1 73 22 ALA H H 8.53 0.02 1 74 22 ALA HA H 4.45 0.02 1 75 22 ALA HB H 1.39 0.02 1 76 22 ALA C C 175.06 0.2 1 77 22 ALA CA C 50.98 0.2 1 78 22 ALA CB C 24.58 0.2 1 79 22 ALA N N 118.26 0.2 1 80 23 LYS H H 8.40 0.02 1 81 23 LYS HA H 5.23 0.02 1 82 23 LYS HB2 H 1.47 0.02 2 83 23 LYS HB3 H 1.77 0.02 2 84 23 LYS HG2 H 1.54 0.02 2 85 23 LYS HE2 H 2.83 0.02 2 86 23 LYS HE3 H 2.97 0.02 2 87 23 LYS C C 175.06 0.2 1 88 23 LYS CA C 54.88 0.2 1 89 23 LYS CB C 35.18 0.2 1 90 23 LYS N N 121.96 0.2 1 91 24 VAL H H 8.56 0.02 1 92 24 VAL HA H 4.64 0.02 1 93 24 VAL HB H 1.60 0.02 1 94 24 VAL HG1 H 0.79 0.02 1 95 24 VAL HG2 H 0.48 0.02 1 96 24 VAL CA C 60.48 0.2 1 97 24 VAL CB C 33.28 0.2 1 98 24 VAL CG1 C 22.28 0.2 1 99 24 VAL CG2 C 21.68 0.2 1 100 24 VAL N N 128.66 0.2 1 101 25 ASN HA H 4.25 0.02 1 102 25 ASN HB2 H 3.08 0.02 2 103 25 ASN HB3 H 3.54 0.02 2 104 25 ASN C C 174.26 0.2 1 105 25 ASN CA C 55.78 0.2 1 106 25 ASN CB C 35.88 0.2 1 107 26 GLU H H 8.47 0.02 1 108 26 GLU HA H 4.51 0.02 1 109 26 GLU HB2 H 1.85 0.02 2 110 26 GLU HB3 H 2.37 0.02 2 111 26 GLU HG2 H 2.21 0.02 2 112 26 GLU HG3 H 2.34 0.02 2 113 26 GLU C C 176.36 0.2 1 114 26 GLU CA C 55.78 0.2 1 115 26 GLU CB C 29.48 0.2 1 116 26 GLU CG C 35.98 0.2 1 117 26 GLU N N 121.56 0.2 1 118 27 GLN H H 8.68 0.02 1 119 27 GLN HA H 4.42 0.02 1 120 27 GLN HB2 H 2.04 0.02 2 121 27 GLN HB3 H 2.09 0.02 2 122 27 GLN HG2 H 2.23 0.02 2 123 27 GLN HG3 H 2.32 0.02 2 125 27 GLN CA C 55.48 0.2 1 126 27 GLN CB C 30.98 0.2 1 127 27 GLN CG C 33.98 0.2 1 128 27 GLN N N 122.66 0.2 1 129 28 ILE H H 8.66 0.02 1 130 28 ILE HA H 4.67 0.02 1 131 28 ILE HB H 1.93 0.02 1 132 28 ILE HG12 H 1.18 0.02 2 133 28 ILE HG13 H 1.57 0.02 2 134 28 ILE HG2 H 0.85 0.02 1 135 28 ILE HD1 H 0.83 0.02 1 136 28 ILE C C 176.16 0.2 1 137 28 ILE CA C 59.88 0.2 1 138 28 ILE CB C 37.38 0.2 1 139 28 ILE CG1 C 27.58 0.2 1 140 28 ILE CG2 C 17.78 0.2 1 141 28 ILE CD1 C 11.88 0.2 1 143 29 LEU H H 9.40 0.02 1 144 29 LEU HA H 4.70 0.02 1 145 29 LEU HB2 H 1.42 0.02 2 146 29 LEU HB3 H 1.47 0.02 2 147 29 LEU HG H 1.19 0.02 1 148 29 LEU HD1 H 0.02 0.02 1 149 29 LEU HD2 H 0.56 0.02 1 150 29 LEU C C 177.26 0.2 1 151 29 LEU CA C 54.38 0.2 1 152 29 LEU CB C 42.38 0.2 1 153 29 LEU CG C 27.68 0.2 1 154 29 LEU CD1 C 25.18 0.2 1 155 29 LEU CD2 C 23.88 0.2 1 156 29 LEU N N 130.56 0.2 1 157 30 GLN H H 8.96 0.02 1 158 30 GLN HA H 4.70 0.02 1 159 30 GLN HB2 H 1.93 0.02 2 160 30 GLN HB3 H 2.52 0.02 2 161 30 GLN HG2 H 2.23 0.02 2 162 30 GLN HG3 H 2.28 0.02 2 163 30 GLN C C 173.76 0.2 1 164 30 GLN CA C 54.98 0.2 1 165 30 GLN CB C 30.78 0.2 1 166 30 GLN CG C 35.28 0.2 1 167 30 GLN N N 119.66 0.2 1 168 31 GLN H H 7.32 0.02 1 169 31 GLN HA H 4.79 0.02 1 170 31 GLN HB2 H 2.12 0.02 2 171 31 GLN HB3 H 2.35 0.02 2 172 31 GLN HG2 H 2.44 0.02 2 173 31 GLN HG3 H 2.52 0.02 2 174 31 GLN C C 174.86 0.2 1 175 31 GLN CA C 54.18 0.2 1 176 31 GLN CB C 32.28 0.2 1 177 31 GLN CG C 33.88 0.2 1 178 31 GLN N N 116.16 0.2 1 179 32 SER H H 8.17 0.02 1 180 32 SER HA H 4.81 0.02 1 181 32 SER HB2 H 4.44 0.02 2 182 32 SER HB3 H 4.50 0.02 2 183 32 SER HG H 5.46 0.02 1 184 32 SER C C 171.76 0.2 1 185 32 SER CA C 60.08 0.2 1 186 32 SER CB C 63.28 0.2 1 187 32 SER N N 117.86 0.2 1 188 33 PHE H H 8.24 0.02 1 189 33 PHE HA H 5.19 0.02 1 190 33 PHE HB2 H 3.06 0.02 2 191 33 PHE HB3 H 3.28 0.02 2 192 33 PHE HD1 H 7.15 0.02 3 193 33 PHE HE1 H 6.81 0.02 3 194 33 PHE HZ H 6.62 0.02 1 195 33 PHE C C 171.36 0.2 1 196 33 PHE CA C 56.48 0.2 1 197 33 PHE CB C 41.38 0.2 1 198 33 PHE CD1 C 132.78 0.2 3 199 33 PHE CE1 C 129.88 0.2 3 200 33 PHE CZ C 128.68 0.2 1 201 33 PHE N N 117.96 0.2 1 202 34 ILE H H 8.53 0.02 1 203 34 ILE HA H 4.63 0.02 1 204 34 ILE HB H 1.20 0.02 1 205 34 ILE HG12 H -0.51 0.02 2 206 34 ILE HG13 H 0.73 0.02 2 207 34 ILE HG2 H 0.44 0.02 1 208 34 ILE HD1 H -0.09 0.02 1 209 34 ILE C C 173.66 0.2 1 210 34 ILE CA C 59.18 0.2 1 211 34 ILE CB C 41.28 0.2 1 212 34 ILE CG1 C 26.18 0.2 1 213 34 ILE CG2 C 18.28 0.2 1 214 34 ILE CD1 C 14.58 0.2 1 215 34 ILE N N 117.26 0.2 1 216 35 LEU H H 9.52 0.02 1 217 35 LEU HA H 5.12 0.02 1 218 35 LEU HB2 H 1.12 0.02 2 219 35 LEU HB3 H 1.61 0.02 2 220 35 LEU HG H 1.44 0.02 1 221 35 LEU HD1 H 0.69 0.02 1 222 35 LEU HD2 H 0.31 0.02 1 224 35 LEU CA C 53.28 0.2 1 225 35 LEU CB C 47.88 0.2 1 226 35 LEU CG C 26.48 0.2 1 227 35 LEU CD1 C 24.78 0.2 1 228 35 LEU CD2 C 28.08 0.2 1 229 35 LEU N N 129.86 0.2 1 230 36 MET H H 9.27 0.02 1 231 36 MET HA H 5.51 0.02 1 232 36 MET HB2 H 1.74 0.02 2 233 36 MET HB3 H 1.86 0.02 2 234 36 MET HG2 H 2.49 0.02 2 235 36 MET HG3 H 2.89 0.02 2 236 36 MET HE H 1.88 0.02 1 237 36 MET CA C 53.88 0.2 1 238 36 MET CB C 33.98 0.2 1 239 36 MET CG C 32.28 0.2 1 240 36 MET CE C 15.88 0.2 1 243 37 PRO CA C 66.18 0.2 1 244 37 PRO CB C 32.38 0.2 1 245 38 ASP H H 8.19 0.02 1 246 38 ASP HA H 5.14 0.02 1 247 38 ASP HB2 H 2.87 0.02 2 248 38 ASP HB3 H 2.92 0.02 2 249 38 ASP C C 176.56 0.2 1 250 38 ASP CA C 52.28 0.2 1 251 38 ASP CB C 42.38 0.2 1 253 39 GLU H H 7.91 0.02 1 254 39 GLU HA H 4.64 0.02 1 255 39 GLU HB2 H 1.70 0.02 2 256 39 GLU HB3 H 1.96 0.02 2 257 39 GLU HG2 H 2.04 0.02 2 258 39 GLU HG3 H 2.13 0.02 2 259 39 GLU C C 171.26 0.2 1 260 39 GLU CA C 57.68 0.2 1 261 39 GLU CB C 33.58 0.2 1 262 39 GLU CG C 35.28 0.2 1 263 39 GLU N N 121.36 0.2 1 264 40 LEU H H 8.18 0.02 1 265 40 LEU HA H 4.83 0.02 1 266 40 LEU HB2 H 0.32 0.02 2 267 40 LEU HB3 H 1.39 0.02 2 268 40 LEU HG H 1.13 0.02 1 269 40 LEU HD1 H 0.57 0.02 1 270 40 LEU HD2 H 0.59 0.02 1 271 40 LEU C C 175.76 0.2 1 272 40 LEU CA C 53.58 0.2 1 273 40 LEU CB C 43.38 0.2 1 274 40 LEU CG C 28.08 0.2 1 275 40 LEU CD1 C 23.28 0.2 1 276 40 LEU CD2 C 25.88 0.2 1 277 40 LEU N N 126.46 0.2 1 278 41 VAL H H 9.57 0.02 1 279 41 VAL HA H 4.20 0.02 1 280 41 VAL HB H 2.11 0.02 1 281 41 VAL HG1 H 0.94 0.02 1 282 41 VAL HG2 H 0.82 0.02 1 283 41 VAL C C 175.36 0.2 1 284 41 VAL CA C 61.68 0.2 1 286 41 VAL CG1 C 20.68 0.2 1 287 41 VAL CG2 C 19.58 0.2 1 288 41 VAL N N 131.36 0.2 1 289 42 GLU H H 8.49 0.02 1 290 42 GLU HA H 4.10 0.02 1 291 42 GLU HB2 H 1.68 0.02 2 292 42 GLU HB3 H 1.72 0.02 2 293 42 GLU HG2 H 1.93 0.02 2 294 42 GLU HG3 H 2.09 0.02 2 295 42 GLU C C 175.66 0.2 1 296 42 GLU CA C 57.88 0.2 1 297 42 GLU CB C 31.58 0.2 1 298 42 GLU CG C 37.78 0.2 1 299 42 GLU N N 124.06 0.2 1 300 43 HIS H H 8.89 0.02 1 301 43 HIS HA H 4.71 0.02 1 302 43 HIS HB2 H 3.16 0.02 2 303 43 HIS HB3 H 3.24 0.02 2 304 43 HIS C C 174.46 0.2 1 305 43 HIS CA C 54.88 0.2 1 306 43 HIS CB C 28.08 0.2 1 307 43 HIS N N 114.86 0.2 1 308 44 TRP H H 8.14 0.02 1 309 44 TRP HA H 5.02 0.02 1 310 44 TRP HB2 H 2.61 0.02 2 311 44 TRP HB3 H 2.99 0.02 2 312 44 TRP HD1 H 7.35 0.02 1 313 44 TRP HE1 H 10.20 0.02 1 314 44 TRP HE3 H 7.07 0.02 1 315 44 TRP HZ2 H 7.00 0.02 1 316 44 TRP HZ3 H 6.37 0.02 1 317 44 TRP HH2 H 6.61 0.02 1 318 44 TRP CA C 53.38 0.2 1 319 44 TRP CB C 28.68 0.2 1 320 44 TRP CD1 C 124.88 0.2 1 321 44 TRP CE3 C 120.88 0.2 1 322 44 TRP CZ2 C 113.38 0.2 1 323 44 TRP CZ3 C 120.78 0.2 1 324 44 TRP CH2 C 123.78 0.2 1 325 44 TRP N N 127.86 0.2 1 326 44 TRP NE1 N 127.70 0.2 1 327 45 PRO HA H 4.38 0.02 1 328 45 PRO HB2 H 1.69 0.02 2 329 45 PRO HB3 H 2.29 0.02 2 330 45 PRO HG2 H 2.04 0.02 2 331 45 PRO HD2 H 3.61 0.02 2 332 45 PRO HD3 H 3.66 0.02 2 333 45 PRO C C 173.66 0.2 1 334 45 PRO CA C 63.68 0.2 1 335 45 PRO CB C 28.18 0.2 1 336 45 PRO CG C 27.68 0.2 1 337 45 PRO CD C 50.68 0.2 1 338 46 VAL H H 8.07 0.02 1 339 46 VAL HA H 3.57 0.02 1 340 46 VAL HB H 0.61 0.02 1 341 46 VAL HG1 H -0.02 0.02 1 342 46 VAL HG2 H -1.36 0.02 1 343 46 VAL CA C 58.98 0.2 1 344 46 VAL CB C 33.28 0.2 1 345 46 VAL CG1 C 21.98 0.2 1 346 46 VAL CG2 C 17.48 0.2 1 347 46 VAL N N 123.86 0.2 1 348 47 PRO HA H 4.42 0.02 1 349 47 PRO HB2 H 1.88 0.02 2 350 47 PRO HB3 H 2.23 0.02 2 351 47 PRO HG2 H 1.87 0.02 2 352 47 PRO HD2 H 3.26 0.02 2 353 47 PRO HD3 H 3.57 0.02 2 354 47 PRO C C 176.06 0.2 1 355 47 PRO CA C 63.38 0.2 1 356 47 PRO CB C 32.18 0.2 1 357 47 PRO CG C 26.98 0.2 1 358 47 PRO CD C 50.78 0.2 1 359 48 SER H H 6.77 0.02 1 360 48 SER HA H 4.24 0.02 1 361 48 SER HB2 H 3.90 0.02 2 362 48 SER HB3 H 3.92 0.02 2 363 48 SER C C 173.96 0.2 1 364 48 SER CA C 56.98 0.2 1 365 48 SER CB C 64.78 0.2 1 366 48 SER N N 106.66 0.2 1 367 49 LEU H H 9.03 0.02 1 368 49 LEU HA H 3.90 0.02 1 369 49 LEU HB2 H 1.48 0.02 2 370 49 LEU HB3 H 1.80 0.02 2 371 49 LEU HG H 1.71 0.02 1 372 49 LEU HD1 H 0.76 0.02 1 373 49 LEU HD2 H 0.79 0.02 1 374 49 LEU C C 179.86 0.2 1 375 49 LEU CA C 56.98 0.2 1 376 49 LEU CB C 40.88 0.2 1 377 49 LEU CG C 26.98 0.2 1 378 49 LEU CD1 C 23.88 0.2 1 379 49 LEU CD2 C 25.08 0.2 1 380 49 LEU N N 123.96 0.2 1 381 50 GLY H H 8.68 0.02 1 382 50 GLY HA2 H 3.85 0.02 2 383 50 GLY HA3 H 3.88 0.02 2 384 50 GLY C C 174.86 0.2 1 385 50 GLY CA C 46.28 0.2 1 386 50 GLY N N 106.26 0.2 1 387 51 GLN H H 7.14 0.02 1 388 51 GLN HA H 4.35 0.02 1 389 51 GLN HB2 H 1.62 0.02 2 390 51 GLN HB3 H 2.46 0.02 2 391 51 GLN HG2 H 2.11 0.02 2 392 51 GLN HG3 H 2.27 0.02 2 393 51 GLN C C 174.96 0.2 1 394 51 GLN CA C 55.08 0.2 1 395 51 GLN CB C 30.58 0.2 1 396 51 GLN CG C 34.88 0.2 1 397 51 GLN N N 116.56 0.2 1 398 52 LEU H H 7.36 0.02 1 399 52 LEU HA H 4.35 0.02 1 400 52 LEU HB2 H 1.21 0.02 2 401 52 LEU HB3 H 2.21 0.02 2 402 52 LEU HG H 1.51 0.02 1 403 52 LEU HD1 H 1.00 0.02 1 404 52 LEU HD2 H 0.99 0.02 1 405 52 LEU C C 175.96 0.2 1 406 52 LEU CA C 55.88 0.2 1 407 52 LEU CB C 41.88 0.2 1 408 52 LEU CG C 27.08 0.2 1 409 52 LEU CD1 C 25.68 0.2 1 410 52 LEU CD2 C 27.78 0.2 1 411 52 LEU N N 123.06 0.2 1 412 53 GLN H H 11.15 0.02 1 413 53 GLN HA H 4.88 0.02 1 414 53 GLN HB2 H 1.43 0.02 2 415 53 GLN HB3 H 2.23 0.02 2 416 53 GLN HG2 H 2.41 0.02 2 417 53 GLN HG3 H 2.43 0.02 2 418 53 GLN CA C 53.18 0.2 1 419 53 GLN CB C 29.38 0.2 1 420 53 GLN N N 131.66 0.2 1 421 54 PRO HA H 3.91 0.02 1 422 54 PRO HB2 H 2.01 0.02 2 423 54 PRO HB3 H 2.21 0.02 2 424 54 PRO HG2 H 1.57 0.02 2 425 54 PRO HG3 H 2.29 0.02 2 426 54 PRO HD2 H 3.73 0.02 2 427 54 PRO HD3 H 3.88 0.02 2 428 54 PRO C C 179.46 0.2 1 429 54 PRO CA C 66.98 0.2 1 430 54 PRO CB C 31.38 0.2 1 431 54 PRO CG C 28.48 0.2 1 432 54 PRO CD C 49.98 0.2 1 433 55 ALA H H 8.39 0.02 1 434 55 ALA HA H 4.13 0.02 1 435 55 ALA HB H 1.22 0.02 1 437 55 ALA CA C 54.78 0.2 1 438 55 ALA CB C 18.28 0.2 1 439 55 ALA N N 118.06 0.2 1 440 56 HIS H H 7.61 0.02 1 441 56 HIS HA H 4.51 0.02 1 442 56 HIS HB2 H 2.85 0.02 2 443 56 HIS HB3 H 3.44 0.02 2 444 56 HIS HD2 H 6.80 0.02 1 445 56 HIS C C 178.96 0.2 1 446 56 HIS CA C 59.78 0.2 1 447 56 HIS CB C 31.68 0.2 1 448 56 HIS CD2 C 115.48 0.2 1 450 57 MET H H 7.88 0.02 1 451 57 MET HA H 4.88 0.02 1 452 57 MET HB2 H 2.11 0.02 2 453 57 MET HB3 H 2.35 0.02 2 454 57 MET HG2 H 2.61 0.02 2 455 57 MET HG3 H 2.65 0.02 2 456 57 MET HE H 1.87 0.02 1 457 57 MET C C 179.26 0.2 1 458 57 MET CA C 54.18 0.2 1 459 57 MET CB C 28.38 0.2 1 460 57 MET CG C 32.18 0.2 1 461 57 MET CE C 15.58 0.2 1 462 57 MET N N 112.96 0.2 1 463 58 ASP H H 7.86 0.02 1 464 58 ASP HA H 4.40 0.02 1 465 58 ASP HB2 H 2.67 0.02 2 466 58 ASP HB3 H 2.86 0.02 2 467 58 ASP C C 178.76 0.2 1 468 58 ASP CA C 58.48 0.2 1 469 58 ASP CB C 39.48 0.2 1 470 58 ASP N N 122.96 0.2 1 471 59 ALA H H 7.83 0.02 1 472 59 ALA HA H 4.12 0.02 1 473 59 ALA HB H 1.50 0.02 1 474 59 ALA C C 178.16 0.2 1 475 59 ALA CA C 54.48 0.2 1 476 59 ALA CB C 18.88 0.2 1 477 59 ALA N N 120.36 0.2 1 478 60 VAL H H 6.96 0.02 1 479 60 VAL HA H 3.56 0.02 1 480 60 VAL HB H 2.05 0.02 1 481 60 VAL HG1 H 0.66 0.02 1 482 60 VAL HG2 H 0.53 0.02 1 483 60 VAL C C 178.06 0.2 1 484 60 VAL CA C 63.88 0.2 1 485 60 VAL CB C 32.28 0.2 1 486 60 VAL CG1 C 22.68 0.2 1 487 60 VAL CG2 C 21.58 0.2 1 488 60 VAL N N 113.86 0.2 1 489 61 LEU H H 8.38 0.02 1 490 61 LEU HA H 3.69 0.02 1 491 61 LEU HB2 H 1.47 0.02 2 492 61 LEU HB3 H 1.83 0.02 2 493 61 LEU HG H 1.67 0.02 1 494 61 LEU HD1 H 0.84 0.02 1 495 61 LEU HD2 H 0.86 0.02 1 496 61 LEU C C 180.16 0.2 1 497 61 LEU CA C 57.68 0.2 1 498 61 LEU CB C 41.28 0.2 1 499 61 LEU CG C 27.18 0.2 1 500 61 LEU CD1 C 25.28 0.2 1 501 61 LEU CD2 C 23.88 0.2 1 502 61 LEU N N 118.86 0.2 1 503 62 ALA H H 7.93 0.02 1 504 62 ALA HA H 4.12 0.02 1 505 62 ALA HB H 1.44 0.02 1 506 62 ALA C C 178.36 0.2 1 507 62 ALA CA C 53.88 0.2 1 509 62 ALA N N 120.56 0.2 1 510 63 LEU H H 7.20 0.02 1 511 63 LEU HA H 4.22 0.02 1 512 63 LEU HB2 H 1.83 0.02 2 513 63 LEU HG H 1.74 0.02 1 514 63 LEU HD1 H 0.74 0.02 1 515 63 LEU HD2 H 0.71 0.02 1 516 63 LEU C C 176.06 0.2 1 517 63 LEU CA C 54.38 0.2 1 518 63 LEU CB C 41.18 0.2 1 519 63 LEU CG C 26.68 0.2 1 520 63 LEU CD1 C 25.78 0.2 1 521 63 LEU CD2 C 21.88 0.2 1 522 63 LEU N N 115.76 0.2 1 523 64 ASN H H 8.08 0.02 1 524 64 ASN HA H 4.43 0.02 1 525 64 ASN HB2 H 2.77 0.02 2 526 64 ASN HB3 H 2.99 0.02 2 527 64 ASN CA C 54.28 0.2 1 529 64 ASN N N 113.76 0.2 1 530 65 PRO HA H 4.44 0.02 1 531 65 PRO HB2 H 1.92 0.02 2 532 65 PRO HB3 H 2.24 0.02 2 533 65 PRO HG2 H 1.61 0.02 2 534 65 PRO HG3 H 1.77 0.02 2 535 65 PRO HD2 H 3.57 0.02 2 536 65 PRO HD3 H 3.71 0.02 2 537 65 PRO C C 175.36 0.2 1 538 65 PRO CA C 63.08 0.2 1 539 65 PRO CB C 32.48 0.2 1 540 65 PRO CG C 26.88 0.2 1 541 65 PRO CD C 50.68 0.2 1 542 66 ALA H H 9.24 0.02 1 543 66 ALA HA H 4.45 0.02 1 544 66 ALA HB H 1.46 0.02 1 545 66 ALA C C 178.06 0.2 1 546 66 ALA CA C 52.98 0.2 1 547 66 ALA CB C 20.28 0.2 1 548 66 ALA N N 119.76 0.2 1 549 67 VAL H H 7.47 0.02 1 550 67 VAL HA H 4.33 0.02 1 551 67 VAL HB H 2.08 0.02 1 552 67 VAL HG1 H 0.71 0.02 1 553 67 VAL HG2 H 0.82 0.02 1 554 67 VAL C C 172.06 0.2 1 555 67 VAL CA C 60.38 0.2 1 556 67 VAL CB C 33.98 0.2 1 557 67 VAL CG1 C 18.78 0.2 1 558 67 VAL CG2 C 20.68 0.2 1 559 67 VAL N N 114.76 0.2 1 560 68 ILE H H 8.50 0.02 1 561 68 ILE HA H 4.87 0.02 1 562 68 ILE HB H 1.71 0.02 1 563 68 ILE HG12 H 0.56 0.02 2 564 68 ILE HG13 H 1.41 0.02 2 565 68 ILE HG2 H 0.59 0.02 1 566 68 ILE HD1 H 0.71 0.02 1 567 68 ILE C C 175.46 0.2 1 568 68 ILE CA C 59.98 0.2 1 569 68 ILE CB C 40.88 0.2 1 570 68 ILE CG1 C 27.48 0.2 1 571 68 ILE CG2 C 17.08 0.2 1 572 68 ILE CD1 C 15.48 0.2 1 573 68 ILE N N 126.56 0.2 1 574 69 LEU H H 9.22 0.02 1 575 69 LEU HA H 5.00 0.02 1 576 69 LEU HB2 H 1.12 0.02 2 577 69 LEU HB3 H 1.90 0.02 2 578 69 LEU HG H 1.59 0.02 1 579 69 LEU HD1 H 0.93 0.02 1 580 69 LEU HD2 H 0.80 0.02 1 582 69 LEU CA C 52.18 0.2 1 583 69 LEU CB C 42.98 0.2 1 584 69 LEU CG C 26.68 0.2 1 585 69 LEU CD1 C 27.28 0.2 1 586 69 LEU CD2 C 22.48 0.2 1 587 69 LEU N N 127.36 0.2 1 588 70 LEU H H 8.93 0.02 1 589 70 LEU HA H 5.40 0.02 1 590 70 LEU HB2 H 1.03 0.02 2 591 70 LEU HB3 H 1.79 0.02 2 592 70 LEU HG H 1.40 0.02 1 593 70 LEU HD1 H 1.05 0.02 1 594 70 LEU HD2 H 0.74 0.02 1 595 70 LEU C C 174.36 0.2 1 596 70 LEU CA C 52.08 0.2 1 597 70 LEU CB C 45.48 0.2 1 598 70 LEU CG C 27.18 0.2 1 599 70 LEU CD1 C 23.38 0.2 1 600 70 LEU CD2 C 26.88 0.2 1 602 71 GLY H H 9.23 0.02 1 603 71 GLY HA2 H 3.28 0.02 2 604 71 GLY HA3 H 4.76 0.02 2 605 71 GLY C C 175.46 0.2 1 606 71 GLY CA C 45.68 0.2 1 607 71 GLY N N 115.16 0.2 1 608 72 THR H H 8.90 0.02 1 609 72 THR HA H 4.33 0.02 1 610 72 THR HB H 4.58 0.02 1 611 72 THR HG2 H 1.19 0.02 1 612 72 THR C C 175.16 0.2 1 613 72 THR CA C 61.38 0.2 1 614 72 THR CB C 68.18 0.2 1 615 72 THR CG2 C 20.48 0.2 1 616 72 THR N N 112.86 0.2 1 617 73 GLY H H 8.55 0.02 1 618 73 GLY HA2 H 3.73 0.02 2 619 73 GLY HA3 H 4.64 0.02 2 620 73 GLY CA C 45.88 0.2 1 621 73 GLY N N 112.66 0.2 1 622 74 GLU HA H 4.22 0.02 1 623 74 GLU HB2 H 2.06 0.02 2 624 74 GLU HB3 H 2.17 0.02 2 625 74 GLU HG2 H 2.32 0.02 2 626 74 GLU HG3 H 2.41 0.02 2 627 74 GLU C C 175.76 0.2 1 628 74 GLU CA C 57.78 0.2 1 629 74 GLU CB C 30.58 0.2 1 630 74 GLU CG C 36.18 0.2 1 631 75 ARG H H 8.02 0.02 1 632 75 ARG HA H 4.56 0.02 1 633 75 ARG HB2 H 1.72 0.02 2 634 75 ARG HB3 H 1.64 0.02 2 635 75 ARG HG2 H 1.51 0.02 2 636 75 ARG HD2 H 3.14 0.02 2 637 75 ARG HD3 H 3.17 0.02 2 638 75 ARG C C 175.16 0.2 1 639 75 ARG CA C 53.88 0.2 1 640 75 ARG CB C 32.88 0.2 1 641 75 ARG CG C 27.18 0.2 1 642 75 ARG CD C 43.08 0.2 1 643 75 ARG N N 116.26 0.2 1 644 76 GLN H H 8.80 0.02 1 645 76 GLN HA H 3.65 0.02 1 646 76 GLN HB2 H 1.85 0.02 2 647 76 GLN HB3 H 2.01 0.02 2 648 76 GLN HG2 H 1.65 0.02 2 649 76 GLN HG3 H 1.73 0.02 2 650 76 GLN C C 174.36 0.2 1 651 76 GLN CA C 56.38 0.2 1 652 76 GLN CB C 28.48 0.2 1 653 76 GLN CG C 33.68 0.2 1 654 76 GLN N N 124.96 0.2 1 655 77 GLN H H 7.62 0.02 1 656 77 GLN HA H 4.36 0.02 1 657 77 GLN HB2 H 1.56 0.02 2 658 77 GLN HB3 H 2.01 0.02 2 659 77 GLN HG2 H 2.07 0.02 2 660 77 GLN HG3 H 2.17 0.02 2 661 77 GLN C C 172.86 0.2 1 662 77 GLN CA C 53.98 0.2 1 663 77 GLN CB C 33.88 0.2 1 664 77 GLN CG C 34.48 0.2 1 665 77 GLN N N 128.26 0.2 1 666 78 PHE H H 8.40 0.02 1 667 78 PHE HA H 4.75 0.02 1 668 78 PHE HB2 H 2.84 0.02 2 669 78 PHE HB3 H 3.19 0.02 2 670 78 PHE CA C 55.88 0.2 1 671 78 PHE CB C 39.08 0.2 1 672 78 PHE N N 118.86 0.2 1 673 79 PRO HA H 4.57 0.02 1 674 79 PRO HB2 H 2.02 0.02 2 675 79 PRO HB3 H 2.06 0.02 2 676 79 PRO HG2 H 1.77 0.02 2 677 79 PRO HG3 H 1.85 0.02 2 678 79 PRO HD2 H 3.55 0.02 2 679 79 PRO HD3 H 3.75 0.02 2 680 79 PRO C C 174.46 0.2 1 681 79 PRO CA C 61.38 0.2 1 682 79 PRO CB C 32.48 0.2 1 683 79 PRO CG C 26.78 0.2 1 684 79 PRO CD C 49.58 0.2 1 685 80 SER H H 8.43 0.02 1 686 80 SER HA H 4.42 0.02 1 687 80 SER HB2 H 4.09 0.02 2 688 80 SER HB3 H 4.38 0.02 2 689 80 SER C C 175.86 0.2 1 690 80 SER CA C 57.98 0.2 1 691 80 SER CB C 64.48 0.2 1 692 80 SER N N 113.96 0.2 1 693 81 THR H H 8.75 0.02 1 694 81 THR HA H 3.95 0.02 1 695 81 THR HB H 4.25 0.02 1 696 81 THR HG2 H 1.34 0.02 1 697 81 THR C C 176.86 0.2 1 698 81 THR CA C 65.88 0.2 1 699 81 THR CB C 68.48 0.2 1 700 81 THR CG2 C 22.08 0.2 1 701 81 THR N N 115.76 0.2 1 702 82 ASP H H 8.45 0.02 1 703 82 ASP HA H 4.44 0.02 1 704 82 ASP HB2 H 2.56 0.02 2 705 82 ASP HB3 H 2.70 0.02 2 706 82 ASP C C 179.46 0.2 1 707 82 ASP CA C 56.88 0.2 1 709 82 ASP N N 120.26 0.2 1 710 83 VAL H H 7.71 0.02 1 711 83 VAL HA H 3.41 0.02 1 712 83 VAL HB H 2.29 0.02 1 713 83 VAL HG1 H 0.86 0.02 1 714 83 VAL HG2 H 0.79 0.02 1 715 83 VAL C C 177.16 0.2 1 716 83 VAL CA C 67.08 0.2 1 717 83 VAL CB C 31.08 0.2 1 718 83 VAL CG1 C 20.98 0.2 1 719 83 VAL CG2 C 23.48 0.2 1 720 83 VAL N N 123.56 0.2 1 721 84 LEU H H 7.59 0.02 1 722 84 LEU HA H 4.05 0.02 1 723 84 LEU HB2 H 1.75 0.02 2 724 84 LEU HB3 H 1.81 0.02 2 725 84 LEU HG H 1.68 0.02 1 726 84 LEU HD1 H 1.02 0.02 1 727 84 LEU HD2 H 1.00 0.02 1 728 84 LEU C C 179.96 0.2 1 729 84 LEU CA C 58.28 0.2 1 731 84 LEU CG C 27.28 0.2 1 732 84 LEU CD1 C 24.98 0.2 1 733 84 LEU CD2 C 24.48 0.2 1 734 84 LEU N N 118.76 0.2 1 735 85 ALA H H 8.58 0.02 1 736 85 ALA HA H 4.08 0.02 1 737 85 ALA HB H 1.53 0.02 1 738 85 ALA C C 179.96 0.2 1 739 85 ALA CA C 55.38 0.2 1 740 85 ALA CB C 18.28 0.2 1 741 85 ALA N N 120.96 0.2 1 742 86 ALA H H 7.56 0.02 1 743 86 ALA HA H 4.12 0.02 1 744 86 ALA HB H 1.54 0.02 1 745 86 ALA C C 179.26 0.2 1 746 86 ALA CA C 54.88 0.2 1 747 86 ALA CB C 17.48 0.2 1 748 86 ALA N N 120.26 0.2 1 749 87 CYS H H 7.18 0.02 1 750 87 CYS HA H 4.22 0.02 1 751 87 CYS HB2 H 3.12 0.02 2 752 87 CYS HB3 H 3.16 0.02 2 753 87 CYS C C 177.36 0.2 1 754 87 CYS CA C 62.28 0.2 1 755 87 CYS CB C 26.58 0.2 1 756 87 CYS N N 113.96 0.2 1 757 88 LEU H H 8.59 0.02 1 758 88 LEU HA H 4.07 0.02 1 759 88 LEU HB2 H 1.60 0.02 2 760 88 LEU HB3 H 1.81 0.02 2 761 88 LEU HG H 1.79 0.02 1 762 88 LEU HD1 H 0.93 0.02 1 763 88 LEU HD2 H 0.92 0.02 1 764 88 LEU C C 182.36 0.2 1 765 88 LEU CA C 58.28 0.2 1 766 88 LEU CB C 41.48 0.2 1 767 88 LEU CG C 27.08 0.2 1 768 88 LEU CD1 C 24.78 0.2 1 769 88 LEU CD2 C 22.98 0.2 1 770 88 LEU N N 121.36 0.2 1 771 89 THR H H 8.45 0.02 1 772 89 THR HA H 4.09 0.02 1 773 89 THR HB H 4.26 0.02 1 774 89 THR HG2 H 1.34 0.02 1 775 89 THR C C 175.86 0.2 1 776 89 THR CA C 65.48 0.2 1 777 89 THR CB C 69.08 0.2 1 778 89 THR CG2 C 21.48 0.2 1 779 89 THR N N 113.96 0.2 1 780 90 ARG H H 7.15 0.02 1 781 90 ARG HA H 4.45 0.02 1 782 90 ARG HB2 H 1.80 0.02 2 783 90 ARG HB3 H 2.20 0.02 2 784 90 ARG HG2 H 1.69 0.02 2 785 90 ARG HG3 H 1.79 0.02 2 786 90 ARG HD2 H 3.21 0.02 2 787 90 ARG HD3 H 3.28 0.02 2 788 90 ARG C C 176.46 0.2 1 789 90 ARG CA C 55.08 0.2 1 790 90 ARG CB C 30.58 0.2 1 791 90 ARG CD C 42.48 0.2 1 792 90 ARG N N 119.06 0.2 1 793 91 GLY H H 8.01 0.02 1 794 91 GLY HA2 H 3.81 0.02 2 795 91 GLY HA3 H 4.06 0.02 2 796 91 GLY C C 174.16 0.2 1 797 91 GLY CA C 45.88 0.2 1 798 91 GLY N N 108.26 0.2 1 799 92 ILE H H 7.47 0.02 1 800 92 ILE HA H 4.00 0.02 1 801 92 ILE HB H 1.46 0.02 1 802 92 ILE HG12 H 1.05 0.02 2 803 92 ILE HG13 H 1.35 0.02 2 804 92 ILE HG2 H 0.72 0.02 1 805 92 ILE HD1 H 0.83 0.02 1 806 92 ILE C C 174.56 0.2 1 807 92 ILE CA C 60.18 0.2 1 808 92 ILE CB C 40.48 0.2 1 809 92 ILE CG1 C 26.98 0.2 1 810 92 ILE CG2 C 17.28 0.2 1 811 92 ILE CD1 C 13.78 0.2 1 812 92 ILE N N 121.96 0.2 1 813 93 GLY H H 8.31 0.02 1 814 93 GLY HA2 H 3.60 0.02 2 815 93 GLY HA3 H 3.97 0.02 2 816 93 GLY C C 171.46 0.2 1 817 93 GLY CA C 45.48 0.2 1 818 93 GLY N N 112.66 0.2 1 819 94 LEU H H 7.60 0.02 1 820 94 LEU HA H 5.35 0.02 1 821 94 LEU HB2 H 1.52 0.02 2 822 94 LEU HB3 H 1.72 0.02 2 823 94 LEU HG H 1.40 0.02 1 824 94 LEU HD1 H 0.89 0.02 1 825 94 LEU HD2 H 0.85 0.02 1 826 94 LEU C C 175.86 0.2 1 827 94 LEU CA C 53.78 0.2 1 828 94 LEU CB C 44.38 0.2 1 829 94 LEU CG C 27.58 0.2 1 830 94 LEU CD1 C 26.38 0.2 1 831 94 LEU CD2 C 25.98 0.2 1 832 94 LEU N N 122.66 0.2 1 833 95 GLU H H 8.71 0.02 1 834 95 GLU HA H 4.73 0.02 1 835 95 GLU HB2 H 1.84 0.02 2 836 95 GLU HB3 H 1.93 0.02 2 837 95 GLU HG2 H 2.05 0.02 2 838 95 GLU HG3 H 2.14 0.02 2 839 95 GLU C C 174.36 0.2 1 840 95 GLU CA C 54.48 0.2 1 841 95 GLU CB C 31.68 0.2 1 842 95 GLU CG C 34.88 0.2 1 843 95 GLU N N 126.86 0.2 1 844 96 ALA H H 8.54 0.02 1 845 96 ALA HA H 5.53 0.02 1 846 96 ALA HB H 1.28 0.02 1 847 96 ALA C C 177.36 0.2 1 848 96 ALA CA C 50.68 0.2 1 849 96 ALA CB C 20.38 0.2 1 850 96 ALA N N 128.46 0.2 1 851 97 MET H H 9.32 0.02 1 852 97 MET HA H 4.77 0.02 1 853 97 MET HB2 H 1.82 0.02 2 854 97 MET HB3 H 2.43 0.02 2 855 97 MET HG2 H 2.41 0.02 2 856 97 MET HG3 H 2.43 0.02 2 857 97 MET HE H 2.03 0.02 1 858 97 MET C C 174.26 0.2 1 859 97 MET CA C 54.78 0.2 1 860 97 MET CB C 37.88 0.2 1 861 97 MET CG C 32.08 0.2 1 862 97 MET CE C 18.28 0.2 1 863 97 MET N N 121.26 0.2 1 864 98 THR H H 8.27 0.02 1 865 98 THR HA H 3.87 0.02 1 866 98 THR HB H 4.58 0.02 1 867 98 THR HG2 H 1.16 0.02 1 868 98 THR C C 175.06 0.2 1 869 98 THR CA C 62.18 0.2 1 870 98 THR CB C 69.88 0.2 1 871 98 THR CG2 C 22.68 0.2 1 872 98 THR N N 107.96 0.2 1 873 99 ASN H H 8.74 0.02 1 874 99 ASN HA H 4.20 0.02 1 875 99 ASN HB2 H 2.42 0.02 2 876 99 ASN HB3 H 2.63 0.02 2 877 99 ASN HD21 H 7.36 0.02 2 878 99 ASN HD22 H 7.38 0.02 2 879 99 ASN C C 177.76 0.2 1 880 99 ASN CA C 56.88 0.2 1 881 99 ASN CB C 36.38 0.2 1 882 99 ASN N N 122.46 0.2 1 883 99 ASN ND2 N 108.00 0.2 1 884 100 ALA H H 8.75 0.02 1 885 100 ALA HA H 4.02 0.02 1 886 100 ALA HB H 1.50 0.02 1 887 100 ALA C C 180.96 0.2 1 888 100 ALA CA C 55.38 0.2 1 889 100 ALA CB C 18.38 0.2 1 890 100 ALA N N 121.16 0.2 1 891 101 ALA H H 7.70 0.02 1 892 101 ALA HA H 4.13 0.02 1 893 101 ALA HB H 1.49 0.02 1 894 101 ALA C C 180.86 0.2 1 895 101 ALA CA C 54.88 0.2 1 896 101 ALA CB C 18.68 0.2 1 897 101 ALA N N 121.66 0.2 1 898 102 ALA H H 9.38 0.02 1 899 102 ALA HA H 4.25 0.02 1 900 102 ALA HB H 1.22 0.02 1 901 102 ALA C C 179.26 0.2 1 902 102 ALA CA C 54.88 0.2 1 903 102 ALA CB C 17.28 0.2 1 904 102 ALA N N 124.66 0.2 1 905 103 ALA H H 8.20 0.02 1 906 103 ALA HA H 3.87 0.02 1 907 103 ALA HB H 1.34 0.02 1 908 103 ALA C C 178.76 0.2 1 909 103 ALA CA C 55.08 0.2 1 910 103 ALA CB C 18.98 0.2 1 911 103 ALA N N 119.36 0.2 1 912 104 ARG H H 7.27 0.02 1 913 104 ARG HA H 4.15 0.02 1 914 104 ARG HB2 H 1.96 0.02 2 915 104 ARG HB3 H 2.01 0.02 2 916 104 ARG HG2 H 1.65 0.02 2 917 104 ARG HG3 H 1.87 0.02 2 918 104 ARG HD2 H 3.26 0.02 2 919 104 ARG HD3 H 3.28 0.02 2 920 104 ARG C C 176.06 0.2 1 921 104 ARG CA C 59.38 0.2 1 923 104 ARG CG C 27.28 0.2 1 924 104 ARG CD C 43.28 0.2 1 925 104 ARG N N 116.36 0.2 1 926 105 THR H H 8.27 0.02 1 927 105 THR HA H 3.88 0.02 1 928 105 THR HB H 4.10 0.02 1 929 105 THR HG2 H 1.22 0.02 1 930 105 THR C C 175.66 0.2 1 931 105 THR CA C 67.08 0.2 1 932 105 THR CB C 68.48 0.2 1 933 105 THR CG2 C 21.88 0.2 1 934 105 THR N N 117.26 0.2 1 935 106 TYR H H 9.04 0.02 1 936 106 TYR HA H 3.70 0.02 1 937 106 TYR HB2 H 2.90 0.02 2 938 106 TYR HB3 H 3.19 0.02 2 939 106 TYR HD1 H 6.86 0.02 3 940 106 TYR HE1 H 6.72 0.02 3 941 106 TYR C C 175.86 0.2 1 942 106 TYR CA C 62.58 0.2 1 943 106 TYR CB C 38.58 0.2 1 944 106 TYR CD1 C 133.78 0.2 3 945 106 TYR CE1 C 117.28 0.2 3 946 106 TYR N N 123.96 0.2 1 947 107 ASN H H 7.73 0.02 1 948 107 ASN HA H 4.31 0.02 1 949 107 ASN HB2 H 2.87 0.02 2 950 107 ASN HB3 H 3.02 0.02 2 951 107 ASN C C 179.16 0.2 1 952 107 ASN CA C 56.18 0.2 1 953 107 ASN CB C 37.98 0.2 1 954 107 ASN N N 116.76 0.2 1 955 108 VAL H H 7.61 0.02 1 956 108 VAL HA H 3.66 0.02 1 957 108 VAL HB H 2.22 0.02 1 958 108 VAL HG1 H 0.91 0.02 1 959 108 VAL HG2 H 1.10 0.02 1 960 108 VAL C C 179.06 0.2 1 961 108 VAL CA C 66.68 0.2 1 962 108 VAL CB C 31.88 0.2 1 963 108 VAL CG1 C 20.98 0.2 1 964 108 VAL CG2 C 22.18 0.2 1 965 108 VAL N N 121.16 0.2 1 966 109 LEU H H 8.33 0.02 1 967 109 LEU HA H 3.94 0.02 1 968 109 LEU HB2 H 0.99 0.02 2 969 109 LEU HB3 H 1.65 0.02 2 970 109 LEU HG H 1.84 0.02 1 971 109 LEU HD1 H 0.79 0.02 1 972 109 LEU HD2 H 0.77 0.02 1 973 109 LEU C C 179.66 0.2 1 974 109 LEU CA C 58.08 0.2 1 975 109 LEU CB C 41.88 0.2 1 976 109 LEU CG C 27.18 0.2 1 977 109 LEU CD1 C 25.88 0.2 1 978 109 LEU CD2 C 22.48 0.2 1 979 109 LEU N N 120.46 0.2 1 980 110 ALA H H 9.16 0.02 1 981 110 ALA HA H 3.89 0.02 1 982 110 ALA HB H 0.65 0.02 1 983 110 ALA C C 182.36 0.2 1 984 110 ALA CA C 54.88 0.2 1 985 110 ALA CB C 16.58 0.2 1 986 110 ALA N N 121.96 0.2 1 987 111 SER H H 7.67 0.02 1 988 111 SER HA H 4.27 0.02 1 989 111 SER HB2 H 4.12 0.02 2 990 111 SER HB3 H 4.14 0.02 2 991 111 SER C C 175.56 0.2 1 992 111 SER CA C 61.38 0.2 1 993 111 SER CB C 62.78 0.2 1 994 111 SER N N 115.16 0.2 1 995 112 GLU H H 7.39 0.02 1 996 112 GLU HA H 4.34 0.02 1 997 112 GLU HB2 H 2.13 0.02 2 998 112 GLU HB3 H 2.23 0.02 2 999 112 GLU HG2 H 2.27 0.02 2 1000 112 GLU HG3 H 2.52 0.02 2 1001 112 GLU C C 177.16 0.2 1 1002 112 GLU CA C 56.28 0.2 1 1003 112 GLU CB C 30.28 0.2 1 1004 112 GLU CG C 36.18 0.2 1 1005 112 GLU N N 119.96 0.2 1 1006 113 GLY H H 7.84 0.02 1 1007 113 GLY HA2 H 3.80 0.02 2 1008 113 GLY HA3 H 4.13 0.02 2 1009 113 GLY C C 175.06 0.2 1 1010 113 GLY CA C 45.48 0.2 1 1011 113 GLY N N 107.16 0.2 1 1012 114 ARG H H 7.58 0.02 1 1013 114 ARG HA H 4.27 0.02 1 1014 114 ARG HB2 H 1.47 0.02 2 1015 114 ARG HB3 H 1.49 0.02 2 1016 114 ARG HG2 H 1.59 0.02 2 1017 114 ARG HG3 H 1.62 0.02 2 1018 114 ARG HD2 H 3.07 0.02 2 1019 114 ARG HD3 H 3.11 0.02 2 1020 114 ARG HE H 6.97 0.02 1 1021 114 ARG C C 177.46 0.2 1 1022 114 ARG CA C 54.58 0.2 1 1024 114 ARG CG C 26.98 0.2 1 1025 114 ARG CD C 42.58 0.2 1 1026 114 ARG N N 118.16 0.2 1 1027 115 ARG H H 8.98 0.02 1 1028 115 ARG HA H 4.34 0.02 1 1029 115 ARG HB2 H 1.76 0.02 2 1030 115 ARG HB3 H 1.91 0.02 2 1031 115 ARG HG2 H 1.59 0.02 2 1032 115 ARG HD2 H 3.29 0.02 2 1033 115 ARG HD3 H 3.39 0.02 2 1034 115 ARG HE H 6.97 0.02 1 1035 115 ARG C C 174.86 0.2 1 1036 115 ARG CA C 55.18 0.2 1 1038 115 ARG CG C 27.98 0.2 1 1039 115 ARG CD C 42.68 0.2 1 1040 115 ARG N N 125.86 0.2 1 1041 115 ARG NE N 82.70 0.2 1 1042 116 VAL H H 7.61 0.02 1 1043 116 VAL HA H 4.60 0.02 1 1044 116 VAL HB H 1.56 0.02 1 1045 116 VAL HG1 H 0.84 0.02 1 1046 116 VAL HG2 H 0.90 0.02 1 1047 116 VAL C C 171.96 0.2 1 1048 116 VAL CA C 58.28 0.2 1 1049 116 VAL CB C 33.38 0.2 1 1050 116 VAL CG1 C 17.78 0.2 1 1051 116 VAL CG2 C 22.88 0.2 1 1052 116 VAL N N 124.06 0.2 1 1053 117 ALA H H 8.07 0.02 1 1054 117 ALA HA H 5.47 0.02 1 1055 117 ALA HB H 1.08 0.02 1 1056 117 ALA C C 174.86 0.2 1 1057 117 ALA CA C 49.88 0.2 1 1058 117 ALA CB C 21.98 0.2 1 1059 117 ALA N N 124.56 0.2 1 1060 118 LEU H H 9.56 0.02 1 1061 118 LEU HA H 4.96 0.02 1 1062 118 LEU HB2 H 1.10 0.02 2 1063 118 LEU HB3 H 1.64 0.02 2 1064 118 LEU HG H 1.09 0.02 1 1065 118 LEU HD1 H 0.55 0.02 1 1066 118 LEU HD2 H 0.46 0.02 1 1068 118 LEU CA C 52.58 0.2 1 1069 118 LEU CB C 44.48 0.2 1 1070 118 LEU CG C 27.38 0.2 1 1071 118 LEU CD1 C 24.58 0.2 1 1072 118 LEU CD2 C 26.48 0.2 1 1073 118 LEU N N 125.66 0.2 1 1074 119 ALA H H 8.97 0.02 1 1075 119 ALA HA H 4.34 0.02 1 1076 119 ALA HB H 0.49 0.02 1 1081 120 MET H H 8.31 0.02 1 1082 120 MET HA H 4.32 0.02 1 1083 120 MET HB2 H 0.75 0.02 2 1084 120 MET HB3 H 0.91 0.02 2 1085 120 MET HG2 H 1.91 0.02 2 1086 120 MET HG3 H 1.94 0.02 2 1087 120 MET HE H 1.84 0.02 1 1091 120 MET CG C 33.08 0.2 1 1092 120 MET CE C 18.08 0.2 1 1094 121 ILE H H 8.30 0.02 1 1095 121 ILE HA H 4.53 0.02 1 1096 121 ILE HB H 1.83 0.02 1 1097 121 ILE HG12 H 0.69 0.02 2 1098 121 ILE HG13 H 1.87 0.02 2 1099 121 ILE HG2 H 0.47 0.02 1 1100 121 ILE HD1 H 0.64 0.02 1 1104 121 ILE CG1 C 27.68 0.2 1 1105 121 ILE CG2 C 16.28 0.2 1 1106 121 ILE CD1 C 14.28 0.2 1 1108 122 VAL H H 8.32 0.02 1 1109 122 VAL HA H 4.15 0.02 1 1110 122 VAL HB H 1.40 0.02 1 1111 122 VAL HG1 H 0.57 0.02 1 1112 122 VAL HG2 H 0.61 0.02 1 1116 122 VAL CG1 C 21.68 0.2 1 1117 122 VAL CG2 C 21.08 0.2 1 1119 123 GLY H H 8.25 0.02 1 1120 123 GLY HA2 H 4.11 0.02 2 1121 123 GLY HA3 H 4.22 0.02 2 1125 124 GLY H H 8.35 0.02 1 1126 124 GLY HA2 H 4.04 0.02 2 1127 124 GLY HA3 H 4.12 0.02 2 1131 125 LEU H H 8.31 0.02 1 1132 125 LEU HA H 4.33 0.02 1 1133 125 LEU HB2 H 1.50 0.02 2 1134 125 LEU HB3 H 1.58 0.02 2 1135 125 LEU HG H 1.61 0.02 1 1136 125 LEU HD1 H 0.92 0.02 1 1137 125 LEU HD2 H 0.89 0.02 1 1141 125 LEU CG C 26.98 0.2 1 1142 125 LEU CD1 C 24.58 0.2 1 1143 125 LEU CD2 C 23.58 0.2 1 1145 126 GLU H H 8.53 0.02 1 1149 126 GLU CG C 35.98 0.2 1 1151 127 HIS H H 8.29 0.02 1 stop_ save_