data_6198 #Corrected using PDB structure: 1O13A # #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 # 86 V HA 3.86 4.64 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 0.64 0.79 0.87 0.10 0.15 # #bmr6198.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6198.str file): #HA CA CB CO N HN #N/A +0.71 +0.71 +0.87 +0.10 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.15 +/-0.15 +/-0.19 +/-0.32 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.861 0.980 0.996 0.852 0.910 0.738 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.135 0.761 0.707 0.900 1.535 0.278 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H\, 13C\, and 15N Chemical Shift Assignments for TM1816 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Columbus Linda . . 2 Peti Wolfgang . . 3 Herrmann Torsten . . 4 Etazady Touraj . . 5 Klock Heath . . 6 Lesley Scott . . 7 Wuthrich Kurt . . stop_ _BMRB_accession_number 6198 _BMRB_flat_file_name bmr6198.str _Entry_type new _Submission_date 2004-04-27 _Accession_date 2004-05-04 _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' 578 '15N chemical shifts' 104 '13C chemical shifts' 461 stop_ loop_ _Related_BMRB_accession_number _Relationship 5560 "homologous T. maritima protein TM1290" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; NMR structure determination of the conserved hypothetical protein TM1816 from Thermotoga maritima ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15937903 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Columbus Linda . . 2 Peti Wolfgang . . 3 Etezady-Esfarjani Touraj . . 4 Herrmann Torsten . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation Proteins _Journal_volume 60 _Journal_issue 3 _Page_first 552 _Page_last 557 _Year 2005 save_ ################################## # Molecular system description # ################################## save_system_TM1816 _Saveframe_category molecular_system _Mol_system_name "TM1816 monomer" _Abbreviation_common "LEKTI Domain 15 short" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "TM1816 polypeptide" $TM1816 stop_ _System_molecular_weight 12810 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state "not present" save_ ######################## # Monomeric polymers # ######################## save_TM1816 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TM1816 _Name_variant TM1816 _Abbreviation_common TM1816 _Molecular_mass 12810 _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MIIAIPVSENRGKDSPISEH FGRAPYFAFVKVKNNAIADI SVEENPLAQDHVHGAVPNFV KEKGAELVIVRGIGRRAIAA FEAMGVKVIKGASGTVEEVV NQYLSGQLKDSDYEVHDHHH HEHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 ILE 4 ALA 5 ILE 6 PRO 7 VAL 8 SER 9 GLU 10 ASN 11 ARG 12 GLY 13 LYS 14 ASP 15 SER 16 PRO 17 ILE 18 SER 19 GLU 20 HIS 21 PHE 22 GLY 23 ARG 24 ALA 25 PRO 26 TYR 27 PHE 28 ALA 29 PHE 30 VAL 31 LYS 32 VAL 33 LYS 34 ASN 35 ASN 36 ALA 37 ILE 38 ALA 39 ASP 40 ILE 41 SER 42 VAL 43 GLU 44 GLU 45 ASN 46 PRO 47 LEU 48 ALA 49 GLN 50 ASP 51 HIS 52 VAL 53 HIS 54 GLY 55 ALA 56 VAL 57 PRO 58 ASN 59 PHE 60 VAL 61 LYS 62 GLU 63 LYS 64 GLY 65 ALA 66 GLU 67 LEU 68 VAL 69 ILE 70 VAL 71 ARG 72 GLY 73 ILE 74 GLY 75 ARG 76 ARG 77 ALA 78 ILE 79 ALA 80 ALA 81 PHE 82 GLU 83 ALA 84 MET 85 GLY 86 VAL 87 LYS 88 VAL 89 ILE 90 LYS 91 GLY 92 ALA 93 SER 94 GLY 95 THR 96 VAL 97 GLU 98 GLU 99 VAL 100 VAL 101 ASN 102 GLN 103 TYR 104 LEU 105 SER 106 GLY 107 GLN 108 LEU 109 LYS 110 ASP 111 SER 112 ASP 113 TYR 114 GLU 115 VAL 116 HIS 117 ASP 118 HIS 119 HIS 120 HIS 121 HIS 122 GLU 123 HIS 124 HIS 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 PDB 1T3V "A Chain A, The Nmr Solution Structure OfTm1816" 100.00 124 100 100 1e-66 PDB 1O13 "A Chain A, Crystal Structure Of Probable NifbProtein That Is Involved In Femo-Co Biosynthesis Tm1816From Thermotoga Maritima At 1.83 A Resolution" 91.18 136 99 99 3e-65 GenBank AAD36879.1 "conserved hypothetical protein[Thermotoga maritima MSB8]" 100.00 124 100 100 1e-66 PIR C72206 "conserved hypothetical protein - Thermotogamaritima (strain MSB8)" 100.00 124 100 100 1e-66 REF NP_229613.1 "hypothetical protein TM1816[Thermotoga maritima MSB8]" 100.00 124 100 100 1e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TM1816 "Thermotoga maritima" 2336 Bacteria . Thermotoga maritima stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $TM1816 "recombinant technology" . . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TM1816 4.0 mM "[U-15N]" 'Na phosphate' 20 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TM1816 2.1 mM "[U-13C; U-15N]" 'Na phosphate' 20 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AVANCE_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name ; HNCACB ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 0.01 pH temperature 313 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 "methyl protons" ppm 0.00 external direct . . . 0.101329118 DSS C 13 "methyl protons" ppm 0.00 external direct . . . 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "TM1816 polypeptide" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET CA C 55.07 0.2 1 2 1 MET HA H 4.23 0.05 1 3 1 MET CB C 34.97 0.2 1 4 1 MET HB2 H 2.19 0.05 2 5 1 MET HB3 H 1.97 0.05 2 6 1 MET CG C 31.12 0.2 1 7 1 MET HG2 H 2.37 0.05 2 8 1 MET HG3 H 2.34 0.05 2 9 1 MET C C 172.63 0.2 1 10 2 ILE N N 127.06 0.05 1 11 2 ILE H H 8.79 0.05 1 12 2 ILE CA C 60.30 0.2 1 13 2 ILE HA H 5.11 0.05 1 14 2 ILE CB C 38.83 0.2 1 15 2 ILE HB H 1.87 0.05 1 16 2 ILE HG2 H 0.77 0.05 1 17 2 ILE CG2 C 17.25 0.2 1 18 2 ILE CG1 C 28.09 0.2 1 19 2 ILE HG12 H 1.62 0.05 2 20 2 ILE HG13 H 1.02 0.05 2 21 2 ILE HD1 H 0.83 0.05 1 22 2 ILE CD1 C 12.29 0.2 1 23 2 ILE C C 174.90 0.2 1 24 3 ILE N N 129.20 0.05 1 25 3 ILE H H 9.20 0.05 1 26 3 ILE CA C 59.47 0.2 1 27 3 ILE HA H 4.84 0.05 1 28 3 ILE CB C 41.20 0.2 1 29 3 ILE HB H 1.46 0.05 1 30 3 ILE HG2 H 0.56 0.05 1 31 3 ILE CG2 C 16.53 0.2 1 32 3 ILE CG1 C 27.43 0.2 1 33 3 ILE HG12 H 1.58 0.05 2 34 3 ILE HG13 H 0.72 0.05 2 35 3 ILE HD1 H 0.60 0.05 1 36 3 ILE CD1 C 14.50 0.2 1 37 3 ILE C C 174.93 0.2 1 38 4 ALA N N 129.09 0.05 1 39 4 ALA H H 8.80 0.05 1 40 4 ALA CA C 49.56 0.2 1 41 4 ALA HA H 5.55 0.05 1 42 4 ALA HB H 1.10 0.05 1 43 4 ALA CB C 23.96 0.2 1 44 4 ALA C C 176.56 0.2 1 45 5 ILE N N 120.13 0.05 1 46 5 ILE H H 8.68 0.05 1 47 5 ILE CA C 57.82 0.2 1 48 5 ILE HA H 5.32 0.05 1 49 5 ILE CB C 44.61 0.2 1 50 5 ILE HB H 1.53 0.05 1 51 5 ILE HG2 H 0.81 0.05 1 52 5 ILE CG2 C 17.08 0.2 1 53 5 ILE CG1 C 28.37 0.2 1 54 5 ILE HG12 H 1.41 0.05 2 55 5 ILE HG13 H 1.04 0.05 2 56 5 ILE HD1 H 0.61 0.05 1 57 5 ILE CD1 C 16.25 0.2 1 58 6 PRO CD C 50.94 0.2 1 59 6 PRO CA C 62.12 0.2 1 60 6 PRO HA H 4.05 0.05 1 61 6 PRO CB C 32.22 0.2 1 62 6 PRO HB2 H 1.85 0.05 2 63 6 PRO HB3 H 1.74 0.05 2 64 6 PRO CG C 28.09 0.2 1 65 6 PRO HG2 H 2.68 0.05 2 66 6 PRO HG3 H 2.27 0.05 2 67 6 PRO HD2 H 4.89 0.05 2 68 6 PRO HD3 H 3.55 0.05 2 69 6 PRO C C 176.76 0.2 1 70 7 VAL N N 116.17 0.05 1 71 7 VAL H H 8.43 0.05 1 72 7 VAL CA C 59.19 0.2 1 73 7 VAL HA H 5.21 0.05 1 74 7 VAL CB C 36.07 0.2 1 75 7 VAL HB H 2.06 0.05 1 76 7 VAL HG1 H 0.50 0.05 2 77 7 VAL HG2 H 0.51 0.05 2 78 7 VAL CG1 C 22.31 0.2 1 79 7 VAL CG2 C 20.11 0.2 1 80 7 VAL C C 176.02 0.2 1 81 8 SER N N 112.83 0.05 1 82 8 SER H H 8.22 0.05 1 83 8 SER CA C 59.19 0.2 1 84 8 SER HA H 4.39 0.05 1 85 8 SER HB2 H 4.01 0.05 2 86 8 SER HB3 H 3.78 0.05 2 87 8 SER C C 174.15 0.2 1 88 9 GLU N N 116.81 0.05 1 89 9 GLU H H 7.26 0.05 1 90 9 GLU CA C 54.79 0.2 1 91 9 GLU HA H 4.36 0.05 1 92 9 GLU CB C 33.87 0.2 1 93 9 GLU HB2 H 1.88 0.05 2 94 9 GLU HB3 H 1.64 0.05 2 95 9 GLU CG C 36.07 0.2 1 96 9 GLU HG2 H 2.11 0.05 2 97 9 GLU HG3 H 2.04 0.05 2 98 9 GLU C C 173.17 0.2 1 99 10 ASN N N 118.06 0.05 1 100 10 ASN H H 8.28 0.05 1 101 10 ASN CA C 51.21 0.2 1 102 10 ASN HA H 4.31 0.05 1 103 10 ASN CB C 36.07 0.2 1 104 10 ASN HB2 H 2.62 0.05 2 105 10 ASN HB3 H 0.99 0.05 2 106 10 ASN C C 175.32 0.2 1 107 11 ARG N N 126.92 0.05 1 108 11 ARG H H 8.96 0.05 1 109 11 ARG CA C 53.41 0.2 1 110 11 ARG HA H 4.54 0.05 1 111 11 ARG CB C 31.12 0.2 1 112 11 ARG HB2 H 1.98 0.05 2 113 11 ARG HB3 H 0.88 0.05 2 114 11 ARG CG C 27.26 0.2 1 115 11 ARG HG2 H 1.48 0.05 2 116 11 ARG HG3 H 1.27 0.05 2 117 11 ARG CD C 43.50 0.2 1 118 11 ARG HD2 H 3.09 0.05 2 119 11 ARG HD3 H 2.99 0.05 2 120 11 ARG C C 177.84 0.2 1 121 12 GLY N N 107.99 0.05 1 122 12 GLY H H 7.75 0.05 1 123 12 GLY CA C 47.08 0.2 1 124 12 GLY HA2 H 4.02 0.05 2 125 12 GLY HA3 H 3.57 0.05 2 126 13 LYS CA C 58.64 0.2 1 127 13 LYS HA H 3.86 0.05 1 128 13 LYS CB C 31.67 0.2 1 129 13 LYS HB2 H 1.72 0.05 1 130 13 LYS CG C 23.86 0.2 1 131 13 LYS HG2 H 1.32 0.05 1 132 13 LYS CD C 29.19 0.2 1 133 13 LYS HD2 H 1.59 0.05 2 134 13 LYS HD3 H 1.46 0.05 2 135 13 LYS CE C 42.13 0.2 1 136 13 LYS HE2 H 3.05 0.05 2 137 13 LYS HE3 H 2.92 0.05 2 138 13 LYS C C 173.73 0.2 1 139 14 ASP N N 117.22 0.05 1 140 14 ASP H H 7.50 0.05 1 141 14 ASP CA C 53.96 0.2 1 142 14 ASP HA H 4.88 0.05 1 143 14 ASP HB2 H 2.52 0.05 2 144 14 ASP HB3 H 2.97 0.05 2 145 14 ASP C C 175.20 0.2 1 146 15 SER N N 117.96 0.05 1 147 15 SER H H 7.35 0.05 1 148 15 SER CA C 58.92 0.2 1 149 15 SER HA H 4.12 0.05 1 150 15 SER CB C 63.05 0.2 1 151 15 SER HB3 H 1.49 0.05 2 152 15 SER HB2 H 3.69 0.05 2 153 16 PRO CD C 50.94 0.2 1 154 16 PRO CA C 61.95 0.2 1 155 16 PRO HA H 4.53 0.05 1 156 16 PRO CB C 31.56 0.2 1 157 16 PRO HB2 H 2.05 0.05 2 158 16 PRO HB3 H 1.93 0.05 2 159 16 PRO CG C 27.26 0.2 1 160 16 PRO HG2 H 2.29 0.05 2 161 16 PRO HG3 H 1.91 0.05 2 162 16 PRO HD2 H 3.79 0.05 2 163 16 PRO HD3 H 3.74 0.05 2 164 16 PRO C C 176.33 0.2 1 165 17 ILE N N 122.33 0.05 1 166 17 ILE H H 8.06 0.05 1 167 17 ILE CA C 62.22 0.2 1 168 17 ILE HA H 4.25 0.05 1 169 17 ILE CB C 39.65 0.2 1 170 17 ILE HB H 1.53 0.05 1 171 17 ILE HG2 H 0.87 0.05 1 172 17 ILE CG2 C 17.08 0.2 1 173 17 ILE CG1 C 28.37 0.2 1 174 17 ILE HG12 H 1.69 0.05 2 175 17 ILE HG13 H 1.09 0.05 2 176 17 ILE HD1 H 0.49 0.05 1 177 17 ILE CD1 C 15.15 0.2 1 178 17 ILE C C 176.21 0.2 1 179 18 SER N N 122.64 0.05 1 180 18 SER H H 8.22 0.05 1 181 18 SER CA C 57.54 0.2 1 182 18 SER HA H 4.26 0.05 1 183 18 SER CB C 64.15 0.2 1 184 18 SER HB2 H 3.51 0.05 2 185 18 SER HB3 H 3.31 0.05 2 186 18 SER C C 175.23 0.2 1 187 19 GLU N N 127.06 0.05 1 188 19 GLU H H 8.86 0.05 1 189 19 GLU CA C 59.75 0.2 1 190 19 GLU HA H 3.78 0.05 1 191 19 GLU CB C 29.74 0.2 1 192 19 GLU HB2 H 1.88 0.05 2 193 19 GLU HB3 H 1.75 0.05 2 194 19 GLU CG C 35.80 0.2 1 195 19 GLU HG2 H 1.98 0.05 1 196 19 GLU C C 176.34 0.2 1 197 20 HIS N N 114.72 0.05 1 198 20 HIS H H 7.79 0.05 1 199 20 HIS CA C 54.79 0.2 1 200 20 HIS HA H 4.80 0.05 1 201 20 HIS CB C 33.04 0.2 1 202 20 HIS HB2 H 3.17 0.05 2 203 20 HIS HB3 H 2.68 0.05 2 204 21 PHE CA C 61.40 0.2 1 205 21 PHE HA H 4.35 0.05 1 206 21 PHE CB C 39.93 0.2 1 207 21 PHE HB2 H 3.52 0.05 2 208 21 PHE HB3 H 3.35 0.05 2 209 21 PHE HD1 H 7.41 0.05 1 210 21 PHE HE1 H 7.26 0.05 1 211 21 PHE CD1 C 133.23 0.2 1 212 21 PHE CE1 C 130.93 0.2 1 213 21 PHE CZ C 132.79 0.2 1 214 21 PHE HZ H 7.09 0.05 1 215 21 PHE C C 175.01 0.2 1 216 22 GLY N N 107.11 0.05 1 217 22 GLY H H 9.08 0.05 1 218 22 GLY CA C 47.08 0.2 1 219 22 GLY HA2 H 3.72 0.05 2 220 22 GLY HA3 H 3.35 0.05 2 221 22 GLY C C 174.26 0.2 1 222 23 ARG N N 113.99 0.05 1 223 23 ARG H H 7.38 0.05 1 224 23 ARG CA C 53.86 0.2 1 225 23 ARG HA H 4.22 0.05 1 226 23 ARG CB C 29.91 0.2 1 227 23 ARG HB2 H 1.66 0.05 2 228 23 ARG HB3 H 1.42 0.05 2 229 23 ARG HG2 H 1.38 0.05 2 230 23 ARG HG3 H 1.34 0.05 2 231 23 ARG CD C 43.40 0.2 1 232 23 ARG HD2 H 2.88 0.05 1 233 23 ARG C C 175.65 0.2 1 234 24 ALA N N 125.80 0.05 1 235 24 ALA H H 7.02 0.05 1 236 24 ALA CA C 50.66 0.2 1 237 24 ALA HA H 4.11 0.05 1 238 24 ALA HB H 1.09 0.05 1 239 24 ALA CB C 19.01 0.2 1 240 25 PRO CD C 50.66 0.2 1 241 25 PRO CA C 63.87 0.2 1 242 25 PRO HA H 4.05 0.05 1 243 25 PRO CB C 31.29 0.2 1 244 25 PRO HB2 H 2.05 0.05 2 245 25 PRO HB3 H 1.49 0.05 2 246 25 PRO CG C 27.54 0.2 1 247 25 PRO HG2 H 2.19 0.05 2 248 25 PRO HG3 H 2.10 0.05 2 249 25 PRO HD2 H 3.93 0.05 2 250 25 PRO HD3 H 3.75 0.05 2 251 25 PRO C C 176.89 0.2 1 252 26 TYR N N 114.07 0.05 1 253 26 TYR H H 7.37 0.05 1 254 26 TYR CA C 55.62 0.2 1 255 26 TYR HA H 5.08 0.05 1 256 26 TYR CB C 43.23 0.2 1 257 26 TYR HB2 H 2.57 0.05 2 258 26 TYR HB3 H 2.33 0.05 2 259 26 TYR HD2 H 6.59 0.05 2 260 26 TYR HE2 H 6.81 0.05 2 261 26 TYR CD1 C 133.33 0.2 1 262 26 TYR HD1 H 6.58 0.05 1 263 26 TYR CE1 C 118.81 0.2 1 264 26 TYR C C 173.92 0.2 1 265 27 PHE N N 117.02 0.05 1 266 27 PHE H H 9.29 0.05 1 267 27 PHE CA C 57.54 0.2 1 268 27 PHE HA H 4.87 0.05 1 269 27 PHE CB C 44.61 0.2 1 270 27 PHE HB2 H 2.55 0.05 2 271 27 PHE HB3 H 2.03 0.05 2 272 27 PHE HD1 H 6.78 0.05 1 273 27 PHE HE1 H 6.97 0.05 1 274 27 PHE CD1 C 130.85 0.2 1 275 27 PHE CE1 C 131.43 0.2 1 276 27 PHE CZ C 133.32 0.2 1 277 27 PHE HZ H 6.52 0.05 1 278 27 PHE C C 174.05 0.2 1 279 28 ALA N N 123.55 0.05 1 280 28 ALA H H 9.37 0.05 1 281 28 ALA CA C 50.11 0.2 1 282 28 ALA HA H 5.06 0.05 1 283 28 ALA HB H 1.11 0.05 1 284 28 ALA CB C 20.93 0.2 1 285 28 ALA C C 175.50 0.2 1 286 29 PHE N N 121.51 0.05 1 287 29 PHE H H 9.32 0.05 1 288 29 PHE CA C 57.54 0.2 1 289 29 PHE HA H 5.16 0.05 1 290 29 PHE CB C 39.65 0.2 1 291 29 PHE HB2 H 3.00 0.05 2 292 29 PHE HB3 H 2.70 0.05 2 293 29 PHE HD1 H 7.01 0.05 1 294 29 PHE HE1 H 6.86 0.05 1 295 29 PHE CD1 C 132.42 0.2 1 296 29 PHE CE1 C 131.16 0.2 1 297 29 PHE HE2 H 6.83 0.05 1 298 29 PHE CZ C 132.06 0.2 1 299 29 PHE HZ H 6.91 0.05 1 300 29 PHE C C 175.86 0.2 1 301 30 VAL N N 127.72 0.05 1 302 30 VAL H H 9.86 0.05 1 303 30 VAL CA C 60.85 0.2 1 304 30 VAL HA H 4.61 0.05 1 305 30 VAL CB C 33.87 0.2 1 306 30 VAL HB H 2.02 0.05 1 307 30 VAL HG1 H 0.73 0.05 2 308 30 VAL HG2 H 0.89 0.05 2 309 30 VAL CG1 C 21.21 0.2 1 310 30 VAL CG2 C 22.03 0.2 1 311 30 VAL C C 174.82 0.2 1 312 31 LYS N N 128.31 0.05 1 313 31 LYS H H 8.86 0.05 1 314 31 LYS CA C 55.62 0.2 1 315 31 LYS HA H 4.98 0.05 1 316 31 LYS CB C 33.60 0.2 1 317 31 LYS HB2 H 1.75 0.05 1 318 31 LYS CG C 25.34 0.2 1 319 31 LYS HG2 H 1.42 0.05 2 320 31 LYS HG3 H 1.22 0.05 2 321 31 LYS CD C 29.19 0.2 1 322 31 LYS HD2 H 1.63 0.05 1 323 31 LYS CE C 41.85 0.2 1 324 31 LYS HE2 H 2.86 0.05 1 325 31 LYS C C 175.61 0.2 1 326 32 VAL N N 126.42 0.05 1 327 32 VAL H H 8.95 0.05 1 328 32 VAL CA C 60.85 0.2 1 329 32 VAL HA H 4.78 0.05 1 330 32 VAL CB C 33.87 0.2 1 331 32 VAL HB H 1.91 0.05 1 332 32 VAL CG1 C 21.48 0.2 1 333 32 VAL HG1 H 0.81 0.05 1 334 32 VAL C C 175.69 0.2 1 335 33 LYS N N 126.42 0.05 1 336 33 LYS H H 8.68 0.05 1 337 33 LYS CA C 55.34 0.2 1 338 33 LYS HA H 4.54 0.05 1 339 33 LYS CB C 35.69 0.2 1 340 33 LYS HB2 H 1.68 0.05 2 341 33 LYS HB3 H 1.54 0.05 2 342 33 LYS CG C 24.68 0.2 1 343 33 LYS HG2 H 1.29 0.05 1 344 33 LYS CD C 28.81 0.2 1 345 33 LYS HD2 H 1.64 0.05 2 346 33 LYS HD3 H 1.58 0.05 2 347 33 LYS CE C 41.75 0.2 1 348 33 LYS HE2 H 2.90 0.05 1 349 34 ASN CA C 54.52 0.2 1 350 34 ASN HA H 4.25 0.05 1 351 34 ASN CB C 36.90 0.2 1 352 34 ASN HB2 H 2.95 0.05 2 353 34 ASN HB3 H 2.73 0.05 2 354 34 ASN C C 174.48 0.2 1 355 35 ASN N N 111.58 0.05 1 356 35 ASN H H 8.72 0.05 1 357 35 ASN CA C 54.52 0.2 1 358 35 ASN HA H 3.97 0.05 1 359 35 ASN CB C 38.00 0.2 1 360 35 ASN HB2 H 3.05 0.05 2 361 35 ASN HB3 H 2.67 0.05 2 362 35 ASN C C 172.61 0.2 1 363 36 ALA N N 119.17 0.05 1 364 36 ALA H H 7.50 0.05 1 365 36 ALA CA C 50.66 0.2 1 366 36 ALA HA H 4.59 0.05 1 367 36 ALA HB H 1.30 0.05 1 368 36 ALA CB C 22.03 0.2 1 369 36 ALA C C 176.22 0.2 1 370 37 ILE N N 120.29 0.05 1 371 37 ILE H H 8.60 0.05 1 372 37 ILE CA C 64.15 0.2 1 373 37 ILE HA H 3.69 0.05 1 374 37 ILE CB C 38.00 0.2 1 375 37 ILE HB H 1.73 0.05 1 376 37 ILE HG2 H 0.72 0.05 1 377 37 ILE CG2 C 17.35 0.2 1 378 37 ILE CG1 C 28.92 0.2 1 379 37 ILE HG12 H 0.62 0.05 1 380 37 ILE HD1 H 0.84 0.05 1 381 37 ILE CD1 C 13.23 0.2 1 382 37 ILE C C 175.95 0.2 1 383 38 ALA N N 132.77 0.05 1 384 38 ALA H H 9.36 0.05 1 385 38 ALA CA C 52.59 0.2 1 386 38 ALA HA H 4.55 0.05 1 387 38 ALA HB H 1.28 0.05 1 388 38 ALA CB C 20.38 0.2 1 389 38 ALA C C 177.09 0.2 1 390 39 ASP N N 115.27 0.05 1 391 39 ASP H H 7.63 0.05 1 392 39 ASP CA C 54.24 0.2 1 393 39 ASP HA H 4.76 0.05 1 394 39 ASP CB C 44.33 0.2 1 395 39 ASP HB2 H 2.70 0.05 2 396 39 ASP HB3 H 2.46 0.05 2 397 39 ASP C C 174.25 0.2 1 398 40 ILE N N 121.42 0.05 1 399 40 ILE H H 8.27 0.05 1 400 40 ILE CA C 61.40 0.2 1 401 40 ILE HA H 4.68 0.05 1 402 40 ILE CB C 41.30 0.2 1 403 40 ILE HB H 1.64 0.05 1 404 40 ILE HG2 H 0.61 0.05 1 405 40 ILE CG2 C 16.53 0.2 1 406 40 ILE CG1 C 28.09 0.2 1 407 40 ILE HG12 H 1.55 0.05 1 408 40 ILE HG13 H 0.89 0.05 1 409 40 ILE HD1 H 0.75 0.05 1 410 40 ILE CD1 C 14.05 0.2 1 411 40 ILE C C 174.45 0.2 1 412 41 SER N N 123.17 0.05 1 413 41 SER H H 8.66 0.05 1 414 41 SER CA C 56.72 0.2 1 415 41 SER HA H 4.88 0.05 1 416 41 SER CB C 65.25 0.2 1 417 41 SER HB2 H 4.00 0.05 2 418 41 SER HB3 H 3.86 0.05 2 419 41 SER C C 173.59 0.2 1 420 42 VAL N N 127.06 0.05 1 421 42 VAL H H 8.77 0.05 1 422 42 VAL CA C 61.95 0.2 1 423 42 VAL HA H 5.00 0.05 1 424 42 VAL CB C 32.22 0.2 1 425 42 VAL HB H 1.83 0.05 1 426 42 VAL HG1 H 0.49 0.05 2 427 42 VAL HG2 H 0.72 0.05 2 428 42 VAL CG1 C 22.03 0.2 1 429 42 VAL CG2 C 20.93 0.2 1 430 42 VAL C C 175.55 0.2 1 431 43 GLU N N 126.32 0.05 1 432 43 GLU H H 9.28 0.05 1 433 43 GLU CA C 54.52 0.2 1 434 43 GLU HA H 5.00 0.05 1 435 43 GLU CB C 34.15 0.2 1 436 43 GLU HB2 H 2.48 0.05 2 437 43 GLU HB3 H 2.14 0.05 2 438 43 GLU CG C 35.97 0.2 1 439 43 GLU HG2 H 2.41 0.05 1 440 43 GLU C C 175.85 0.2 1 441 44 GLU N N 122.68 0.05 1 442 44 GLU H H 9.09 0.05 1 443 44 GLU CA C 57.27 0.2 1 444 44 GLU HA H 4.12 0.05 1 445 44 GLU CB C 30.29 0.2 1 446 44 GLU HB2 H 1.92 0.05 2 447 44 GLU HB3 H 1.83 0.05 2 448 44 GLU CG C 36.79 0.2 1 449 44 GLU HG2 H 2.24 0.05 2 450 44 GLU HG3 H 2.12 0.05 2 451 44 GLU C C 175.65 0.2 1 452 45 ASN N N 120.69 0.05 1 453 45 ASN H H 7.78 0.05 1 454 45 ASN CA C 49.29 0.2 1 455 45 ASN HA H 4.54 0.05 1 456 45 ASN CB C 38.83 0.2 1 457 45 ASN HB2 H 3.01 0.05 2 458 45 ASN HB3 H 2.25 0.05 2 459 46 PRO CD C 50.11 0.2 1 460 46 PRO CA C 63.60 0.2 1 461 46 PRO HA H 4.33 0.05 1 462 46 PRO CB C 31.67 0.2 1 463 46 PRO HB2 H 2.12 0.05 2 464 46 PRO HB3 H 1.80 0.05 2 465 46 PRO CG C 26.16 0.2 1 466 46 PRO HG2 H 1.69 0.05 2 467 46 PRO HG3 H 1.42 0.05 2 468 46 PRO HD2 H 3.69 0.05 2 469 46 PRO HD3 H 2.80 0.05 2 470 46 PRO C C 177.00 0.2 1 471 47 LEU N N 119.85 0.05 1 472 47 LEU H H 7.41 0.05 1 473 47 LEU CA C 54.24 0.2 1 474 47 LEU HA H 4.31 0.05 1 475 47 LEU CB C 41.85 0.2 1 476 47 LEU HB2 H 1.64 0.05 2 477 47 LEU HB3 H 1.49 0.05 2 478 47 LEU CG C 27.26 0.2 1 479 47 LEU HG H 1.26 0.05 1 480 47 LEU HD1 H 0.73 0.05 2 481 47 LEU HD2 H 0.70 0.05 2 482 47 LEU CD1 C 23.41 0.2 1 483 47 LEU CD2 C 25.61 0.2 1 484 47 LEU C C 176.89 0.2 1 485 48 ALA N N 122.19 0.05 1 486 48 ALA H H 6.89 0.05 1 487 48 ALA CA C 54.79 0.2 1 488 48 ALA HA H 3.98 0.05 1 489 48 ALA HB H 1.20 0.05 1 490 48 ALA CB C 18.73 0.2 1 491 48 ALA C C 178.86 0.2 1 492 49 GLN N N 114.13 0.05 1 493 49 GLN H H 7.90 0.05 1 494 49 GLN CA C 56.17 0.2 1 495 49 GLN HA H 4.22 0.05 1 496 49 GLN CB C 28.92 0.2 1 497 49 GLN HB2 H 2.13 0.05 2 498 49 GLN HB3 H 1.80 0.05 2 499 49 GLN CG C 33.87 0.2 1 500 49 GLN HG2 H 2.25 0.05 1 501 49 GLN C C 176.08 0.2 1 502 50 ASP N N 120.30 0.05 1 503 50 ASP H H 7.67 0.05 1 504 50 ASP CA C 54.24 0.2 1 505 50 ASP HA H 4.37 0.05 1 506 50 ASP CB C 41.58 0.2 1 507 50 ASP HB2 H 2.62 0.05 2 508 50 ASP HB3 H 2.46 0.05 2 509 51 HIS CA C 55.79 0.2 1 510 51 HIS HA H 4.55 0.05 1 511 51 HIS CB C 29.74 0.2 1 512 51 HIS HB2 H 3.09 0.05 2 513 51 HIS HB3 H 3.00 0.05 2 514 51 HIS C C 175.60 0.2 1 515 52 VAL N N 117.76 0.05 1 516 52 VAL H H 7.63 0.05 1 517 52 VAL CA C 62.22 0.2 1 518 52 VAL HA H 4.03 0.05 1 519 52 VAL CB C 32.49 0.2 1 520 52 VAL HB H 1.96 0.05 1 521 52 VAL CG1 C 20.93 0.2 1 522 52 VAL HG1 H 0.68 0.05 1 523 54 GLY C C 174.40 0.2 1 524 55 ALA N N 122.17 0.05 1 525 55 ALA H H 8.13 0.05 1 526 55 ALA CA C 52.59 0.2 1 527 55 ALA HA H 4.54 0.05 1 528 55 ALA HB H 1.39 0.05 1 529 55 ALA CB C 19.28 0.2 1 530 55 ALA C C 178.54 0.2 1 531 56 VAL N N 121.06 0.05 1 532 56 VAL H H 8.19 0.05 1 533 56 VAL CA C 67.18 0.2 1 534 56 VAL HA H 3.85 0.05 1 535 56 VAL CB C 29.74 0.2 1 536 56 VAL HB H 2.21 0.05 1 537 56 VAL HG1 H 0.80 0.05 2 538 56 VAL HG2 H 1.13 0.05 2 539 56 VAL CG1 C 23.41 0.2 1 540 56 VAL CG2 C 23.96 0.2 1 541 57 PRO CD C 49.56 0.2 1 542 57 PRO CA C 66.35 0.2 1 543 57 PRO HA H 4.05 0.05 1 544 57 PRO CB C 30.02 0.2 1 545 57 PRO HB2 H 1.31 0.05 2 546 57 PRO HB3 H 0.78 0.05 2 547 57 PRO CG C 28.37 0.2 1 548 57 PRO HG2 H 1.82 0.05 2 549 57 PRO HG3 H 1.24 0.05 2 550 57 PRO HD2 H 3.80 0.05 2 551 57 PRO HD3 H 3.51 0.05 2 552 57 PRO C C 176.99 0.2 1 553 58 ASN N N 114.19 0.05 1 554 58 ASN H H 7.39 0.05 1 555 58 ASN CA C 56.72 0.2 1 556 58 ASN HA H 4.17 0.05 1 557 58 ASN CB C 38.27 0.2 1 558 58 ASN HB2 H 2.78 0.05 2 559 58 ASN HB3 H 2.75 0.05 2 560 58 ASN C C 176.74 0.2 1 561 59 PHE N N 121.67 0.05 1 562 59 PHE H H 7.68 0.05 1 563 59 PHE CA C 60.02 0.2 1 564 59 PHE HA H 4.31 0.05 1 565 59 PHE CB C 38.72 0.2 1 566 59 PHE HB2 H 3.24 0.05 1 567 59 PHE HD1 H 7.06 0.05 1 568 59 PHE HE1 H 7.19 0.05 1 569 59 PHE CD1 C 132.80 0.2 1 570 59 PHE CE1 C 131.49 0.2 1 571 59 PHE CZ C 133.24 0.2 1 572 59 PHE HZ H 7.37 0.05 1 573 59 PHE C C 176.26 0.2 1 574 60 VAL N N 117.35 0.05 1 575 60 VAL H H 7.64 0.05 1 576 60 VAL CA C 66.35 0.2 1 577 60 VAL HA H 3.15 0.05 1 578 60 VAL CB C 31.67 0.2 1 579 60 VAL HB H 2.25 0.05 1 580 60 VAL HG1 H 0.69 0.05 2 581 60 VAL HG2 H 0.65 0.05 2 582 60 VAL CG1 C 22.58 0.2 1 583 60 VAL CG2 C 23.41 0.2 1 584 60 VAL C C 177.61 0.2 1 585 61 LYS N N 119.86 0.05 1 586 61 LYS H H 8.07 0.05 1 587 61 LYS CA C 58.64 0.2 1 588 61 LYS HA H 4.09 0.05 1 589 61 LYS CB C 32.77 0.2 1 590 61 LYS HB2 H 2.05 0.05 2 591 61 LYS HB3 H 1.89 0.05 2 592 61 LYS CG C 24.51 0.2 1 593 61 LYS HG2 H 1.62 0.05 2 594 61 LYS HG3 H 1.41 0.05 2 595 61 LYS CD C 28.87 0.2 1 596 61 LYS HD2 H 1.80 0.05 2 597 61 LYS HD3 H 1.56 0.05 2 598 61 LYS CE C 42.68 0.2 1 599 61 LYS HE2 H 3.00 0.05 1 600 61 LYS C C 180.87 0.2 1 601 62 GLU N N 121.87 0.05 1 602 62 GLU H H 8.42 0.05 1 603 62 GLU CA C 59.19 0.2 1 604 62 GLU HA H 3.93 0.05 1 605 62 GLU CB C 29.19 0.2 1 606 62 GLU HB2 H 2.07 0.05 2 607 62 GLU HB3 H 2.00 0.05 2 608 62 GLU CG C 36.62 0.2 1 609 62 GLU HG2 H 2.33 0.05 2 610 62 GLU HG3 H 2.22 0.05 2 611 62 GLU C C 178.65 0.2 1 612 63 LYS N N 117.61 0.05 1 613 63 LYS H H 7.02 0.05 1 614 63 LYS CA C 55.34 0.2 1 615 63 LYS HA H 3.80 0.05 1 616 63 LYS CB C 31.67 0.2 1 617 63 LYS HB2 H 1.22 0.05 2 618 63 LYS HB3 H 0.74 0.05 2 619 63 LYS CG C 23.69 0.2 1 620 63 LYS HG2 H 0.59 0.05 2 621 63 LYS HG3 H 0.29 0.05 2 622 63 LYS CD C 27.54 0.2 1 623 63 LYS HD2 H 1.05 0.05 2 624 63 LYS HD3 H 0.88 0.05 2 625 63 LYS CE C 41.85 0.2 1 626 63 LYS HE2 H 2.41 0.05 2 627 63 LYS HE3 H 2.37 0.05 2 628 63 LYS C C 176.66 0.2 1 629 64 GLY N N 105.03 0.05 1 630 64 GLY H H 7.78 0.05 1 631 64 GLY CA C 44.88 0.2 1 632 64 GLY HA2 H 4.09 0.05 2 633 64 GLY HA3 H 3.59 0.05 2 634 64 GLY C C 174.54 0.2 1 635 65 ALA N N 119.97 0.05 1 636 65 ALA H H 7.04 0.05 1 637 65 ALA CA C 53.14 0.2 1 638 65 ALA HA H 4.05 0.05 1 639 65 ALA HB H 1.14 0.05 1 640 65 ALA CB C 20.38 0.2 1 641 65 ALA C C 176.92 0.2 1 642 66 GLU N N 118.34 0.05 1 643 66 GLU H H 8.35 0.05 1 644 66 GLU CA C 55.89 0.2 1 645 66 GLU HA H 4.50 0.05 1 646 66 GLU CB C 32.49 0.2 1 647 66 GLU HB2 H 2.20 0.05 2 648 66 GLU HB3 H 1.99 0.05 2 649 66 GLU CG C 37.17 0.2 1 650 66 GLU HG2 H 2.31 0.05 1 651 66 GLU C C 174.97 0.2 1 652 67 LEU N N 123.73 0.05 1 653 67 LEU H H 7.53 0.05 1 654 67 LEU CA C 53.67 0.2 1 655 67 LEU HA H 4.91 0.05 1 656 67 LEU CB C 46.26 0.2 1 657 67 LEU HB2 H 1.29 0.05 1 658 67 LEU CG C 27.26 0.2 1 659 67 LEU HG H 1.06 0.05 1 660 67 LEU HD1 H 0.55 0.05 2 661 67 LEU HD2 H 0.14 0.05 2 662 67 LEU CD1 C 23.96 0.2 1 663 67 LEU CD2 C 25.34 0.2 1 664 67 LEU C C 173.75 0.2 1 665 68 VAL N N 126.14 0.05 1 666 68 VAL H H 8.62 0.05 1 667 68 VAL CA C 59.19 0.2 1 668 68 VAL HA H 5.15 0.05 1 669 68 VAL CB C 34.15 0.2 1 670 68 VAL HB H 1.32 0.05 1 671 68 VAL HG1 H 0.50 0.05 2 672 68 VAL HG2 H 0.19 0.05 2 673 68 VAL CG1 C 20.93 0.2 1 674 68 VAL CG2 C 21.21 0.2 1 675 68 VAL C C 173.91 0.2 1 676 69 ILE N N 126.48 0.05 1 677 69 ILE H H 7.93 0.05 1 678 69 ILE CA C 60.57 0.2 1 679 69 ILE HA H 4.74 0.05 1 680 69 ILE CB C 39.38 0.2 1 681 69 ILE HB H 1.32 0.05 1 682 69 ILE HG2 H 0.53 0.05 1 683 69 ILE CG2 C 18.18 0.2 1 684 69 ILE CG1 C 26.99 0.2 1 685 69 ILE HG12 H 1.17 0.05 1 686 69 ILE HG13 H 0.47 0.05 1 687 69 ILE HD1 H 0.37 0.05 1 688 69 ILE CD1 C 13.50 0.2 1 689 69 ILE C C 174.00 0.2 1 690 70 VAL N N 113.90 0.05 1 691 70 VAL H H 8.59 0.05 1 692 70 VAL CA C 57.82 0.2 1 693 70 VAL HA H 4.69 0.05 1 694 70 VAL CB C 34.70 0.2 1 695 70 VAL HB H 2.37 0.05 1 696 70 VAL HG1 H 0.77 0.05 2 697 70 VAL HG2 H 0.50 0.05 2 698 70 VAL CG1 C 23.41 0.2 1 699 70 VAL CG2 C 19.01 0.2 1 700 70 VAL C C 174.77 0.2 1 701 71 ARG N N 121.89 0.05 1 702 71 ARG H H 8.91 0.05 1 703 71 ARG CA C 58.37 0.2 1 704 71 ARG HA H 4.52 0.05 1 705 71 ARG CB C 29.19 0.2 1 706 71 ARG HB2 H 2.05 0.05 2 707 71 ARG HB3 H 1.66 0.05 2 708 71 ARG CG C 27.26 0.2 1 709 71 ARG HG2 H 1.56 0.05 2 710 71 ARG HG3 H 1.36 0.05 2 711 71 ARG CD C 43.23 0.2 1 712 71 ARG HD2 H 3.10 0.05 2 713 71 ARG HD3 H 2.89 0.05 2 714 71 ARG C C 175.88 0.2 1 715 72 GLY N N 107.04 0.05 1 716 72 GLY H H 7.80 0.05 1 717 72 GLY CA C 44.33 0.2 1 718 72 GLY HA2 H 4.45 0.05 2 719 72 GLY HA3 H 3.76 0.05 2 720 72 GLY C C 172.28 0.2 1 721 73 ILE N N 118.18 0.05 1 722 73 ILE H H 7.86 0.05 1 723 73 ILE CA C 61.29 0.2 1 724 73 ILE HA H 4.55 0.05 1 725 73 ILE CB C 39.00 0.2 1 726 73 ILE HB H 1.91 0.05 1 727 73 ILE HG2 H 0.62 0.05 1 728 73 ILE CG2 C 15.05 0.2 1 729 73 ILE CG1 C 28.81 0.2 1 730 73 ILE HG12 H 1.59 0.05 1 731 73 ILE HG13 H 1.33 0.05 1 732 73 ILE HD1 H 0.22 0.05 1 733 73 ILE CD1 C 13.40 0.2 1 734 73 ILE C C 172.79 0.2 1 735 74 GLY N N 114.82 0.05 1 736 74 GLY H H 8.66 0.05 1 737 74 GLY CA C 44.88 0.2 1 738 74 GLY HA2 H 4.39 0.05 2 739 74 GLY HA3 H 4.06 0.05 2 740 74 GLY C C 174.90 0.2 1 741 75 ARG N N 120.48 0.05 1 742 75 ARG H H 8.63 0.05 1 743 75 ARG CA C 59.36 0.2 1 744 75 ARG HA H 3.91 0.05 1 745 75 ARG CB C 29.91 0.2 1 746 75 ARG HB2 H 1.87 0.05 2 747 75 ARG HB3 H 1.81 0.05 2 748 75 ARG CG C 27.16 0.2 1 749 75 ARG HG2 H 1.73 0.05 2 750 75 ARG CD C 43.12 0.2 1 751 75 ARG HD2 H 3.19 0.05 2 752 76 ARG CA C 59.09 0.2 1 753 76 ARG HA H 4.04 0.05 1 754 76 ARG CB C 29.09 0.2 1 755 76 ARG HB2 H 1.88 0.05 2 756 76 ARG HB3 H 1.80 0.05 2 757 76 ARG CG C 27.43 0.2 1 758 76 ARG HG2 H 1.72 0.05 2 759 76 ARG HG3 H 1.60 0.05 2 760 76 ARG CD C 43.12 0.2 1 761 76 ARG HD2 H 3.14 0.05 2 762 76 ARG C C 179.27 0.2 1 763 77 ALA N N 123.44 0.05 1 764 77 ALA H H 7.67 0.05 1 765 77 ALA CA C 54.79 0.2 1 766 77 ALA HA H 3.99 0.05 1 767 77 ALA HB H 1.35 0.05 1 768 77 ALA CB C 17.91 0.2 1 769 77 ALA C C 179.13 0.2 1 770 78 ILE N N 117.68 0.05 1 771 78 ILE H H 7.71 0.05 1 772 78 ILE CA C 66.35 0.2 1 773 78 ILE HA H 3.58 0.05 1 774 78 ILE CB C 38.00 0.2 1 775 78 ILE HB H 1.84 0.05 1 776 78 ILE HG2 H 0.89 0.05 1 777 78 ILE CG2 C 17.63 0.2 1 778 78 ILE CG1 C 29.74 0.2 1 779 78 ILE HG12 H 1.72 0.05 1 780 78 ILE HG13 H 0.78 0.05 1 781 78 ILE HD1 H 0.76 0.05 1 782 78 ILE C C 178.00 0.2 1 783 79 ALA N N 120.84 0.05 1 784 79 ALA H H 7.77 0.05 1 785 79 ALA CA C 54.79 0.2 1 786 79 ALA HA H 4.16 0.05 1 787 79 ALA HB H 1.45 0.05 1 788 79 ALA CB C 17.91 0.2 1 789 79 ALA C C 180.83 0.2 1 790 80 ALA N N 121.89 0.05 1 791 80 ALA H H 7.74 0.05 1 792 80 ALA CA C 54.79 0.2 1 793 80 ALA HA H 4.09 0.05 1 794 80 ALA HB H 1.26 0.05 1 795 80 ALA CB C 17.63 0.2 1 796 80 ALA C C 180.61 0.2 1 797 81 PHE N N 117.33 0.05 1 798 81 PHE H H 8.07 0.05 1 799 81 PHE CA C 61.40 0.2 1 800 81 PHE HA H 4.34 0.05 1 801 81 PHE CB C 37.17 0.2 1 802 81 PHE HB2 H 3.20 0.05 2 803 81 PHE HB3 H 2.87 0.05 2 804 81 PHE C C 179.16 0.2 1 805 82 GLU N N 120.99 0.05 1 806 82 GLU H H 8.73 0.05 1 807 82 GLU CA C 59.75 0.2 1 808 82 GLU HA H 4.08 0.05 1 809 82 GLU CB C 29.19 0.2 1 810 82 GLU HB2 H 2.15 0.05 2 811 82 GLU HB3 H 2.02 0.05 2 812 82 GLU CG C 36.62 0.2 1 813 82 GLU HG2 H 2.49 0.05 2 814 82 GLU HG3 H 2.23 0.05 2 815 82 GLU C C 180.85 0.2 1 816 83 ALA N N 121.73 0.05 1 817 83 ALA H H 7.82 0.05 1 818 83 ALA CA C 54.52 0.2 1 819 83 ALA HA H 4.19 0.05 1 820 83 ALA HB H 1.51 0.05 1 821 83 ALA CB C 18.18 0.2 1 822 83 ALA C C 179.23 0.2 1 823 84 MET N N 114.52 0.05 1 824 84 MET H H 7.55 0.05 1 825 84 MET CA C 55.79 0.2 1 826 84 MET HA H 4.50 0.05 1 827 84 MET CB C 34.70 0.2 1 828 84 MET HB2 H 2.17 0.05 2 829 84 MET CG C 31.56 0.2 1 830 84 MET HG2 H 2.74 0.05 2 831 84 MET HG3 H 2.67 0.05 2 832 84 MET C C 176.15 0.2 1 833 85 GLY N N 108.53 0.05 1 834 85 GLY H H 7.81 0.05 1 835 85 GLY CA C 45.98 0.2 1 836 85 GLY HA2 H 4.03 0.05 2 837 85 GLY HA3 H 3.80 0.05 2 838 85 GLY C C 174.41 0.2 1 839 86 VAL N N 122.83 0.05 1 840 86 VAL H H 7.94 0.05 1 841 86 VAL CA C 61.67 0.2 1 842 86 VAL HA H 3.85 0.05 1 843 86 VAL CB C 33.32 0.2 1 844 86 VAL HB H 1.74 0.05 1 845 86 VAL HG1 H 0.21 0.05 2 846 86 VAL HG2 H 0.84 0.05 2 847 86 VAL CG1 C 20.93 0.2 1 848 86 VAL CG2 C 21.76 0.2 1 849 86 VAL C C 174.81 0.2 1 850 87 LYS N N 127.78 0.05 1 851 87 LYS H H 7.35 0.05 1 852 87 LYS CA C 56.17 0.2 1 853 87 LYS HA H 4.20 0.05 1 854 87 LYS CB C 33.60 0.2 1 855 87 LYS HB2 H 1.70 0.05 2 856 87 LYS CG C 25.06 0.2 1 857 87 LYS HG2 H 1.45 0.05 2 858 87 LYS HG3 H 1.29 0.05 2 859 87 LYS CD C 28.92 0.2 1 860 87 LYS HD2 H 1.65 0.05 2 861 87 LYS CE C 42.13 0.2 1 862 87 LYS HE2 H 2.97 0.05 2 863 87 LYS HE3 H 2.94 0.05 2 864 87 LYS C C 174.61 0.2 1 865 88 VAL N N 122.71 0.05 1 866 88 VAL H H 8.12 0.05 1 867 88 VAL CA C 60.57 0.2 1 868 88 VAL HA H 4.70 0.05 1 869 88 VAL CB C 34.42 0.2 1 870 88 VAL HB H 1.75 0.05 1 871 88 VAL CG1 C 21.76 0.2 1 872 88 VAL HG1 H 0.55 0.05 1 873 88 VAL C C 175.94 0.2 1 874 89 ILE N N 129.37 0.05 1 875 89 ILE H H 8.61 0.05 1 876 89 ILE CA C 60.85 0.2 1 877 89 ILE HA H 4.23 0.05 1 878 89 ILE CB C 39.93 0.2 1 879 89 ILE HB H 1.55 0.05 1 880 89 ILE HG2 H 0.78 0.05 1 881 89 ILE CG2 C 17.08 0.2 1 882 89 ILE CG1 C 27.54 0.2 1 883 89 ILE HG12 H 1.34 0.05 1 884 89 ILE HG13 H 0.97 0.05 1 885 89 ILE HD1 H 0.76 0.05 1 886 89 ILE CD1 C 13.78 0.2 1 887 89 ILE C C 173.76 0.2 1 888 90 LYS N N 124.38 0.05 1 889 90 LYS H H 8.67 0.05 1 890 90 LYS CA C 54.24 0.2 1 891 90 LYS HA H 4.99 0.05 1 892 90 LYS CB C 34.15 0.2 1 893 90 LYS HB2 H 1.88 0.05 2 894 90 LYS HB3 H 1.47 0.05 2 895 90 LYS CG C 23.41 0.2 1 896 90 LYS HG2 H 1.30 0.05 2 897 90 LYS CD C 29.19 0.2 1 898 90 LYS HD2 H 1.62 0.05 2 899 90 LYS HD3 H 1.54 0.05 2 900 90 LYS CE C 41.03 0.2 1 901 90 LYS HE2 H 2.97 0.05 2 902 90 LYS HE3 H 2.91 0.05 2 903 90 LYS C C 177.01 0.2 1 904 91 GLY N N 107.56 0.05 1 905 91 GLY H H 8.42 0.05 1 906 91 GLY CA C 45.43 0.2 1 907 91 GLY HA2 H 4.07 0.05 2 908 91 GLY HA3 H 3.57 0.05 2 909 91 GLY C C 174.21 0.2 1 910 92 ALA N N 124.66 0.05 1 911 92 ALA H H 8.26 0.05 1 912 92 ALA CA C 52.04 0.2 1 913 92 ALA HA H 4.26 0.05 1 914 92 ALA HB H 1.07 0.05 1 915 92 ALA CB C 20.66 0.2 1 916 92 ALA C C 175.20 0.2 1 917 93 SER N N 110.04 0.05 1 918 93 SER H H 7.79 0.05 1 919 93 SER CA C 57.54 0.2 1 920 93 SER HA H 4.37 0.05 1 921 93 SER CB C 65.53 0.2 1 922 93 SER HB2 H 3.61 0.05 2 923 93 SER C C 172.44 0.2 1 924 94 GLY N N 110.24 0.05 1 925 94 GLY H H 7.74 0.05 1 926 94 GLY CA C 44.06 0.2 1 927 94 GLY HA2 H 4.54 0.05 2 928 94 GLY HA3 H 3.76 0.05 2 929 94 GLY C C 173.30 0.2 1 930 95 THR N N 109.84 0.05 1 931 95 THR H H 8.14 0.05 1 932 95 THR CA C 60.02 0.2 1 933 95 THR HA H 4.90 0.05 1 934 95 THR CB C 71.86 0.2 1 935 95 THR HB H 4.33 0.05 1 936 95 THR HG2 H 1.06 0.05 1 937 95 THR CG2 C 22.31 0.2 1 938 95 THR C C 175.87 0.2 1 939 96 VAL N N 118.17 0.05 1 940 96 VAL H H 8.03 0.05 1 941 96 VAL CA C 67.18 0.2 1 942 96 VAL HA H 3.26 0.05 1 943 96 VAL CB C 31.67 0.2 1 944 96 VAL HB H 1.98 0.05 1 945 96 VAL HG1 H 0.68 0.05 2 946 96 VAL HG2 H 0.86 0.05 2 947 96 VAL CG1 C 21.76 0.2 1 948 96 VAL CG2 C 24.79 0.2 1 949 96 VAL C C 176.36 0.2 1 950 97 GLU N N 116.98 0.05 1 951 97 GLU H H 8.19 0.05 1 952 97 GLU CA C 59.75 0.2 1 953 97 GLU HA H 3.59 0.05 1 954 97 GLU CB C 30.19 0.2 1 955 97 GLU HB2 H 1.88 0.05 2 956 97 GLU CG C 35.97 0.2 1 957 97 GLU HG2 H 2.09 0.05 2 958 97 GLU HG3 H 1.99 0.05 2 959 97 GLU C C 177.74 0.2 1 960 98 GLU N N 117.56 0.05 1 961 98 GLU H H 7.39 0.05 1 962 98 GLU C C 180.19 0.2 1 963 99 VAL N N 117.31 0.05 1 964 99 VAL H H 8.74 0.05 1 965 99 VAL CA C 65.53 0.2 1 966 99 VAL HA H 3.83 0.05 1 967 99 VAL CB C 31.39 0.2 1 968 99 VAL HB H 1.95 0.05 1 969 99 VAL HG1 H 0.85 0.05 2 970 99 VAL HG2 H 0.75 0.05 2 971 99 VAL CG1 C 22.03 0.2 1 972 99 VAL CG2 C 22.58 0.2 1 973 99 VAL C C 178.62 0.2 1 974 100 VAL N N 120.63 0.05 1 975 100 VAL H H 8.36 0.05 1 976 100 VAL CA C 67.45 0.2 1 977 100 VAL HA H 3.48 0.05 1 978 100 VAL CB C 30.84 0.2 1 979 100 VAL HB H 2.03 0.05 1 980 100 VAL HG1 H 0.77 0.05 2 981 100 VAL HG2 H 0.91 0.05 2 982 100 VAL CG1 C 22.31 0.2 1 983 100 VAL CG2 C 24.79 0.2 1 984 100 VAL C C 178.11 0.2 1 985 101 ASN N N 119.19 0.05 1 986 101 ASN H H 8.25 0.05 1 987 101 ASN CA C 56.72 0.2 1 988 101 ASN HA H 4.50 0.05 1 989 101 ASN CB C 37.17 0.2 1 990 101 ASN HB2 H 2.96 0.05 2 991 101 ASN HB3 H 2.68 0.05 2 992 101 ASN C C 179.59 0.2 1 993 102 GLN N N 121.56 0.05 1 994 102 GLN H H 8.32 0.05 1 995 102 GLN CA C 59.47 0.2 1 996 102 GLN HA H 3.97 0.05 1 997 102 GLN CB C 28.64 0.2 1 998 102 GLN HB2 H 2.34 0.05 2 999 102 GLN HB3 H 1.89 0.05 2 1000 102 GLN CG C 34.15 0.2 1 1001 102 GLN HG2 H 2.60 0.05 2 1002 102 GLN HG3 H 2.23 0.05 2 1003 102 GLN C C 178.78 0.2 1 1004 103 TYR N N 121.98 0.05 1 1005 103 TYR H H 8.38 0.05 1 1006 103 TYR CA C 61.40 0.2 1 1007 103 TYR HA H 4.25 0.05 1 1008 103 TYR CB C 37.72 0.2 1 1009 103 TYR HB2 H 3.17 0.05 2 1010 103 TYR HB3 H 3.05 0.05 2 1011 103 TYR HD2 H 6.79 0.05 2 1012 103 TYR HE2 H 6.60 0.05 2 1013 103 TYR CD1 C 132.81 0.2 1 1014 103 TYR CE1 C 119.33 0.2 1 1015 103 TYR C C 179.55 0.2 1 1016 104 LEU N N 121.22 0.05 1 1017 104 LEU H H 8.95 0.05 1 1018 104 LEU CA C 57.27 0.2 1 1019 104 LEU HA H 3.68 0.05 1 1020 104 LEU CB C 41.30 0.2 1 1021 104 LEU HB2 H 1.85 0.05 2 1022 104 LEU HB3 H 1.36 0.05 2 1023 104 LEU CG C 26.44 0.2 1 1024 104 LEU HG H 1.95 0.05 1 1025 104 LEU HD1 H 0.76 0.05 2 1026 104 LEU HD2 H 0.67 0.05 2 1027 104 LEU CD1 C 22.31 0.2 1 1028 104 LEU CD2 C 25.34 0.2 1 1029 104 LEU C C 178.60 0.2 1 1030 105 SER N N 111.51 0.05 1 1031 105 SER H H 7.72 0.05 1 1032 105 SER CA C 58.64 0.2 1 1033 105 SER HA H 4.40 0.05 1 1034 105 SER CB C 63.87 0.2 1 1035 105 SER HB2 H 4.01 0.05 2 1036 105 SER HB3 H 3.92 0.05 2 1037 105 SER C C 175.33 0.2 1 1038 106 GLY N N 109.92 0.05 1 1039 106 GLY H H 7.56 0.05 1 1040 106 GLY CA C 45.88 0.2 1 1041 106 GLY HA2 H 4.01 0.05 2 1042 106 GLY HA3 H 3.78 0.05 2 1043 106 GLY C C 175.18 0.2 1 1044 107 GLN N N 117.20 0.05 1 1045 107 GLN H H 7.92 0.05 1 1046 107 GLN CA C 56.06 0.2 1 1047 107 GLN HA H 4.21 0.05 1 1048 107 GLN CB C 29.91 0.2 1 1049 107 GLN HB2 H 2.19 0.05 2 1050 107 GLN HB3 H 1.73 0.05 2 1051 107 GLN CG C 34.04 0.2 1 1052 107 GLN HG2 H 2.26 0.05 2 1053 107 GLN HG3 H 2.20 0.05 2 1054 107 GLN C C 175.87 0.2 1 1055 108 LEU N N 121.12 0.05 1 1056 108 LEU H H 7.49 0.05 1 1057 108 LEU CA C 54.41 0.2 1 1058 108 LEU HA H 4.51 0.05 1 1059 108 LEU CB C 42.95 0.2 1 1060 108 LEU HB2 H 1.69 0.05 2 1061 108 LEU HB3 H 1.29 0.05 2 1062 108 LEU CG C 27.16 0.2 1 1063 108 LEU HG H 1.42 0.05 1 1064 108 LEU HD1 H 0.92 0.05 2 1065 108 LEU HD2 H 0.88 0.05 2 1066 108 LEU CD1 C 24.51 0.2 1 1067 108 LEU CD2 C 25.89 0.2 1 1068 108 LEU C C 175.29 0.2 1 1069 109 LYS N N 125.21 0.05 1 1070 109 LYS H H 8.31 0.05 1 1071 109 LYS CA C 54.69 0.2 1 1072 109 LYS HA H 4.46 0.05 1 1073 109 LYS CB C 34.42 0.2 1 1074 109 LYS HB2 H 1.79 0.05 2 1075 109 LYS HB3 H 1.68 0.05 2 1076 109 LYS CG C 24.24 0.2 1 1077 109 LYS HG2 H 1.32 0.05 2 1078 109 LYS CD C 28.64 0.2 1 1079 109 LYS HD2 H 1.58 0.05 2 1080 109 LYS CE C 42.13 0.2 1 1081 109 LYS HE2 H 2.93 0.05 2 1082 109 LYS C C 175.65 0.2 1 1083 110 ASP N N 121.11 0.05 1 1084 110 ASP H H 8.45 0.05 1 1085 110 ASP CA C 54.79 0.2 1 1086 110 ASP HA H 4.65 0.05 1 1087 110 ASP CB C 42.13 0.2 1 1088 110 ASP HB2 H 2.66 0.05 2 1089 110 ASP C C 176.24 0.2 1 1090 111 SER N N 117.69 0.05 1 1091 111 SER H H 8.00 0.05 1 1092 111 SER CA C 58.09 0.2 1 1093 111 SER HA H 4.46 0.05 1 1094 111 SER CB C 64.59 0.2 1 1095 111 SER HB2 H 3.82 0.05 2 1096 111 SER HB3 H 3.78 0.05 2 1097 111 SER C C 176.13 0.2 1 1098 112 ASP N N 122.04 0.05 1 1099 112 ASP H H 8.29 0.05 1 1100 112 ASP CA C 54.41 0.2 1 1101 112 ASP HA H 4.56 0.05 1 1102 112 ASP CB C 41.03 0.2 1 1103 112 ASP HB2 H 2.61 0.05 2 1104 112 ASP HB3 H 2.51 0.05 2 1105 112 ASP C C 176.15 0.2 1 1106 113 TYR N N 120.98 0.05 1 1107 113 TYR H H 7.91 0.05 1 1108 113 TYR CA C 58.37 0.2 1 1109 113 TYR HA H 4.42 0.05 1 1110 113 TYR CB C 39.10 0.2 1 1111 113 TYR HB2 H 2.91 0.05 2 1112 113 TYR HD2 H 7.03 0.05 2 1113 113 TYR HE2 H 6.75 0.05 2 1114 113 TYR CD1 C 133.76 0.2 1 1115 113 TYR CE1 C 118.88 0.2 1 1116 113 TYR HE1 H 6.73 0.05 2 1117 113 TYR C C 175.53 0.2 1 1118 114 GLU N N 123.14 0.05 1 1119 114 GLU H H 8.02 0.05 1 1120 114 GLU CA C 56.06 0.2 1 1121 114 GLU HA H 4.20 0.05 1 1122 114 GLU CB C 30.57 0.2 1 1123 114 GLU HB2 H 1.88 0.05 2 1124 114 GLU HB3 H 1.81 0.05 2 1125 114 GLU CG C 36.35 0.2 1 1126 114 GLU HG2 H 2.11 0.05 2 1127 114 GLU C C 175.87 0.2 1 1128 115 VAL N N 120.81 0.05 1 1129 115 VAL H H 7.89 0.05 1 1130 115 VAL CA C 62.50 0.2 1 1131 115 VAL HA H 3.95 0.05 1 1132 115 VAL CB C 32.49 0.2 1 1133 115 VAL HB H 1.92 0.05 1 1134 115 VAL HG1 H 0.78 0.05 2 1135 115 VAL HG2 H 0.81 0.05 2 1136 115 VAL CG1 C 21.21 0.2 1 1137 115 VAL CG2 C 21.21 0.2 1 1138 115 VAL C C 174.04 0.2 1 1139 116 HIS N N 122.04 0.05 1 1140 116 HIS H H 8.30 0.05 1 1141 116 HIS C C 173.92 0.2 1 1142 117 ASP N N 125.60 0.05 1 1143 117 ASP H H 8.02 0.05 1 stop_ save_