data_5357
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H, 13C, and 15N Chemical Shift Assignments for tm1112
;
_BMRB_accession_number 5357
_BMRB_flat_file_name bmr5357.str
_Entry_type original
_Submission_date 2002-04-25
_Accession_date 2002-04-29
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Arrowsmith Cheryl H. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
coupling_constants 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 528
"13C chemical shifts" 388
"15N chemical shifts" 89
"coupling constants" 60
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2006-04-06 original author .
stop_
_Original_release_date 2006-04-06
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structure and fold of tm1112'
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Arrowsmith Cheryl H. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_system_tm1112
_Saveframe_category molecular_system
_Mol_system_name tm1112
_Abbreviation_common tm1112
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'tm1112 1 monomer' $tm1112
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not reported'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_tm1112
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common tm1112
_Abbreviation_common tm1112
_Molecular_mass .
_Mol_thiol_state 'not reported'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 89
_Mol_residue_sequence
;
MEVKIEKPTPEKLKELSVEK
WPIWEKEVSEFDWYYDTNET
CYILEGKVEVTTEDGKKYVI
EKGDLVTFPKGLRCRWKVLE
PVRKHYNLF
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLU 3 VAL 4 LYS 5 ILE
6 GLU 7 LYS 8 PRO 9 THR 10 PRO
11 GLU 12 LYS 13 LEU 14 LYS 15 GLU
16 LEU 17 SER 18 VAL 19 GLU 20 LYS
21 TRP 22 PRO 23 ILE 24 TRP 25 GLU
26 LYS 27 GLU 28 VAL 29 SER 30 GLU
31 PHE 32 ASP 33 TRP 34 TYR 35 TYR
36 ASP 37 THR 38 ASN 39 GLU 40 THR
41 CYS 42 TYR 43 ILE 44 LEU 45 GLU
46 GLY 47 LYS 48 VAL 49 GLU 50 VAL
51 THR 52 THR 53 GLU 54 ASP 55 GLY
56 LYS 57 LYS 58 TYR 59 VAL 60 ILE
61 GLU 62 LYS 63 GLY 64 ASP 65 LEU
66 VAL 67 THR 68 PHE 69 PRO 70 LYS
71 GLY 72 LEU 73 ARG 74 CYS 75 ARG
76 TRP 77 LYS 78 VAL 79 LEU 80 GLU
81 PRO 82 VAL 83 ARG 84 LYS 85 HIS
86 TYR 87 ASN 88 LEU 89 PHE
stop_
_Sequence_homology_query_date 2008-08-19
_Sequence_homology_query_revised_last_date 2008-08-19
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
REF NP_228918 'hypothetical protein TM1112 [Thermotoga maritima MSB8]' 100.00 89 100.00 100.00 2.25e-43
REF YP_001245213 'protein of unknown function DUF861, cupin_3 [Thermotoga petrophila RKU-1]' 97.75 87 98.85 100.00 6.43e-42
GenBank AAD36188 'hypothetical protein TM_1112 [Thermotoga maritima MSB8]' 100.00 89 100.00 100.00 2.25e-43
GenBank ABQ47637 'protein of unknown function DUF861, cupin_3 [Thermotoga petrophila RKU-1]' 97.75 87 98.85 100.00 6.43e-42
PDB 1LKN 'Solution Nmr Structure Of Protein Tm_1112 From Thermotoga Maritima. Ontario Centre For Structural Proteomics Target Tm1112_1_89; Northeast Structural Genomics Consortium Target Vt74.' 100.00 89 100.00 100.00 2.25e-43
PDB 1O5U 'Crystal Structure Of A Novel Thermotoga Maritima Enzyme (Tm1112) From Thermotoga Maritima At 1.83 A Resolution' 100.00 101 100.00 100.00 8.25e-44
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$tm1112 . 2336 Eubacteria . 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
_Vector_name
$tm1112 'recombinant technology' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$tm1112 1.0 mM '[U-13C; U-15N]'
stop_
save_
############################
# Computer software used #
############################
save_ARIA
_Saveframe_category software
_Name ARIA
_Version 3.851
loop_
_Task
'structure solving'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 500
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save__1
_Saveframe_category NMR_applied_experiment
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_experimental_conditions
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.5 0.2 pH
temperature 298 1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
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 . . . 1.000000000
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 #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 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) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $experimental_conditions
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'tm1112 1 monomer'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_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 54.94 0.03 1
2 . 1 MET CB C 32.97 0.05 1
3 . 1 MET CG C 32.38 0.06 1
4 . 1 MET C C 174.73 0.00 1
5 . 1 MET HA H 4.49 0.01 1
6 . 1 MET HB3 H 2.01 0.01 2
7 . 1 MET HG2 H 2.31 0.01 2
8 . 1 MET HG3 H 2.55 0.01 2
9 . 1 MET H H 8.37 0.01 1
10 . 1 MET N N 121.89 0.00 1
11 . 2 GLU CA C 55.81 0.04 1
12 . 2 GLU CB C 32.06 0.04 1
13 . 2 GLU CG C 36.24 0.12 1
14 . 2 GLU C C 175.34 0.00 1
15 . 2 GLU HA H 4.42 0.01 1
16 . 2 GLU HB2 H 2.00 0.01 2
17 . 2 GLU HB3 H 1.86 0.01 2
18 . 2 GLU HG2 H 2.26 0.02 2
19 . 2 GLU HG3 H 2.18 0.02 2
20 . 2 GLU H H 7.98 0.01 1
21 . 2 GLU N N 121.33 0.05 1
22 . 3 VAL CA C 62.40 0.01 1
23 . 3 VAL CB C 31.96 0.02 1
24 . 3 VAL CG1 C 23.04 0.04 2
25 . 3 VAL CG2 C 20.81 0.06 2
26 . 3 VAL C C 174.37 0.00 1
27 . 3 VAL HA H 3.69 0.01 1
28 . 3 VAL HB H 0.41 0.01 1
29 . 3 VAL HG1 H 0.50 0.01 1
30 . 3 VAL HG2 H -0.18 0.01 1
31 . 3 VAL H H 6.96 0.01 1
32 . 3 VAL N N 123.75 0.06 1
33 . 4 LYS CA C 55.09 0.00 1
34 . 4 LYS CB C 34.62 0.05 1
35 . 4 LYS CD C 29.20 0.09 1
36 . 4 LYS CE C 41.80 0.00 1
37 . 4 LYS CG C 24.48 0.03 1
38 . 4 LYS C C 174.71 0.00 1
39 . 4 LYS HA H 4.46 0.01 1
40 . 4 LYS HB2 H 1.61 0.01 2
41 . 4 LYS HB3 H 1.75 0.01 2
42 . 4 LYS HD3 H 1.60 0.01 2
43 . 4 LYS HE3 H 2.89 0.02 2
44 . 4 LYS HG2 H 1.40 0.01 2
45 . 4 LYS HG3 H 1.30 0.01 2
46 . 4 LYS H H 7.69 0.01 1
47 . 4 LYS N N 128.30 0.05 1
48 . 5 ILE CA C 61.57 0.03 1
49 . 5 ILE CB C 40.84 0.01 1
50 . 5 ILE CD1 C 15.29 0.71 1
51 . 5 ILE CG1 C 28.55 0.06 1
52 . 5 ILE CG2 C 17.97 0.05 1
53 . 5 ILE C C 175.15 0.00 1
54 . 5 ILE HA H 4.55 0.01 1
55 . 5 ILE HB H 1.61 0.01 1
56 . 5 ILE HD1 H 0.81 0.01 1
57 . 5 ILE HG12 H 1.32 0.02 2
58 . 5 ILE HG13 H 0.68 0.01 2
59 . 5 ILE HG2 H 0.82 0.01 1
60 . 5 ILE H H 8.40 0.01 1
61 . 5 ILE N N 125.35 0.04 1
62 . 6 GLU CA C 54.20 0.00 1
63 . 6 GLU CB C 34.37 0.04 1
64 . 6 GLU CG C 36.90 0.06 1
65 . 6 GLU C C 173.91 0.00 1
66 . 6 GLU HA H 4.80 0.02 1
67 . 6 GLU HB3 H 2.06 0.01 2
68 . 6 GLU HG2 H 2.05 0.00 2
69 . 6 GLU HG3 H 2.19 0.01 2
70 . 6 GLU H H 9.17 0.01 1
71 . 6 GLU N N 127.81 0.04 1
72 . 7 LYS CA C 52.42 0.03 1
73 . 7 LYS CB C 32.06 0.10 1
74 . 7 LYS CD C 28.87 0.08 1
75 . 7 LYS CE C 42.66 0.00 1
76 . 7 LYS CG C 24.74 0.04 1
77 . 7 LYS C C 174.91 0.00 1
78 . 7 LYS HA H 5.35 0.01 1
79 . 7 LYS HB3 H 1.88 0.01 2
80 . 7 LYS HD2 H 1.70 0.02 2
81 . 7 LYS HD3 H 1.85 0.01 2
82 . 7 LYS HE2 H 3.06 0.01 2
83 . 7 LYS HE3 H 2.97 0.01 2
84 . 7 LYS HG2 H 1.48 0.01 2
85 . 7 LYS HG3 H 1.58 0.01 2
86 . 7 LYS H H 8.61 0.01 1
87 . 7 LYS N N 122.73 0.03 1
88 . 8 PRO CA C 62.28 0.01 1
89 . 8 PRO CB C 32.34 0.08 1
90 . 8 PRO CD C 51.15 0.05 1
91 . 8 PRO CG C 27.91 0.07 1
92 . 8 PRO C C 176.74 0.00 1
93 . 8 PRO HA H 4.81 0.01 1
94 . 8 PRO HB2 H 2.06 0.01 2
95 . 8 PRO HB3 H 1.96 0.01 2
96 . 8 PRO HD2 H 3.94 0.01 2
97 . 8 PRO HD3 H 4.50 0.01 2
98 . 8 PRO HG2 H 2.05 0.02 2
99 . 8 PRO HG3 H 1.95 0.01 2
100 . 9 THR CA C 59.66 0.00 1
101 . 9 THR CB C 68.62 0.00 1
102 . 9 THR CG2 C 22.54 0.04 1
103 . 9 THR C C 173.72 0.00 1
104 . 9 THR HA H 4.69 0.02 1
105 . 9 THR HB H 4.82 0.01 1
106 . 9 THR HG2 H 1.46 0.01 1
107 . 9 THR H H 7.91 0.23 1
108 . 9 THR N N 111.85 1.23 1
109 . 10 PRO CA C 65.54 0.05 1
110 . 10 PRO CB C 31.79 0.02 1
111 . 10 PRO CD C 50.42 0.02 1
112 . 10 PRO CG C 28.15 0.11 1
113 . 10 PRO C C 179.95 0.00 1
114 . 10 PRO HA H 4.12 0.01 1
115 . 10 PRO HB2 H 1.90 0.01 2
116 . 10 PRO HB3 H 2.38 0.01 2
117 . 10 PRO HD3 H 3.93 0.01 2
118 . 10 PRO HG2 H 2.25 0.01 2
119 . 10 PRO HG3 H 2.05 0.01 2
120 . 11 GLU CA C 60.51 0.04 1
121 . 11 GLU CB C 28.83 0.05 1
122 . 11 GLU CG C 37.25 0.05 1
123 . 11 GLU C C 178.70 0.00 1
124 . 11 GLU HA H 3.93 0.01 1
125 . 11 GLU HB2 H 1.93 0.01 2
126 . 11 GLU HB3 H 2.07 0.01 2
127 . 11 GLU HG2 H 2.45 0.01 2
128 . 11 GLU HG3 H 2.25 0.01 2
129 . 11 GLU H H 8.62 0.01 1
130 . 11 GLU N N 117.67 0.06 1
131 . 12 LYS CA C 58.37 0.03 1
132 . 12 LYS CB C 31.56 0.00 1
133 . 12 LYS CD C 28.61 0.08 1
134 . 12 LYS CE C 41.97 0.00 1
135 . 12 LYS CG C 24.46 0.00 1
136 . 12 LYS C C 178.30 0.00 1
137 . 12 LYS HA H 4.12 0.01 1
138 . 12 LYS HB2 H 1.96 0.01 2
139 . 12 LYS HB3 H 1.91 0.01 2
140 . 12 LYS HD2 H 1.75 0.01 2
141 . 12 LYS HD3 H 1.69 0.03 2
142 . 12 LYS HE2 H 2.90 0.00 2
143 . 12 LYS HE3 H 2.85 0.01 2
144 . 12 LYS HG2 H 1.30 0.02 2
145 . 12 LYS HG3 H 1.41 0.02 2
146 . 12 LYS H H 7.82 0.01 1
147 . 12 LYS N N 123.92 0.05 1
148 . 13 LEU CA C 57.87 0.04 1
149 . 13 LEU CB C 41.28 0.02 1
150 . 13 LEU CD1 C 25.35 0.09 2
151 . 13 LEU CD2 C 22.33 0.07 2
152 . 13 LEU CG C 26.47 0.09 1
153 . 13 LEU C C 179.96 0.00 1
154 . 13 LEU HA H 3.60 0.01 1
155 . 13 LEU HB2 H 1.71 0.01 2
156 . 13 LEU HB3 H 1.06 0.01 2
157 . 13 LEU HD1 H 0.44 0.01 1
158 . 13 LEU HD2 H 0.07 0.01 1
159 . 13 LEU HG H 1.40 0.01 1
160 . 13 LEU H H 7.66 0.01 1
161 . 13 LEU N N 117.53 0.04 1
162 . 14 LYS CA C 59.01 0.10 1
163 . 14 LYS CB C 32.20 0.05 1
164 . 14 LYS CD C 28.97 0.16 1
165 . 14 LYS CE C 42.15 0.06 1
166 . 14 LYS CG C 24.85 0.07 1
167 . 14 LYS C C 179.53 0.00 1
168 . 14 LYS HA H 4.03 0.01 1
169 . 14 LYS HB3 H 1.88 0.01 2
170 . 14 LYS HD3 H 1.66 0.01 2
171 . 14 LYS HE3 H 2.95 0.01 2
172 . 14 LYS HG2 H 1.48 0.02 2
173 . 14 LYS HG3 H 1.42 0.02 2
174 . 14 LYS H H 7.63 0.01 1
175 . 14 LYS N N 119.62 0.04 1
176 . 15 GLU CA C 59.20 0.05 1
177 . 15 GLU CB C 29.84 0.01 1
178 . 15 GLU CG C 36.20 0.09 1
179 . 15 GLU C C 178.60 0.00 1
180 . 15 GLU HA H 3.97 0.01 1
181 . 15 GLU HB3 H 2.17 0.03 2
182 . 15 GLU HG2 H 2.38 0.01 2
183 . 15 GLU HG3 H 2.21 0.01 2
184 . 15 GLU H H 8.02 0.00 1
185 . 15 GLU N N 122.60 0.06 1
186 . 16 LEU CA C 55.61 0.05 1
187 . 16 LEU CB C 43.99 0.02 1
188 . 16 LEU CD1 C 22.70 0.06 2
189 . 16 LEU CD2 C 26.15 0.07 2
190 . 16 LEU CG C 27.02 0.14 1
191 . 16 LEU C C 176.46 0.00 1
192 . 16 LEU HA H 4.17 0.01 1
193 . 16 LEU HB3 H 1.49 0.01 2
194 . 16 LEU HD1 H 0.92 0.01 1
195 . 16 LEU HD2 H 0.74 0.01 1
196 . 16 LEU HG H 1.79 0.01 1
197 . 16 LEU H H 7.77 0.01 1
198 . 16 LEU N N 117.79 0.03 1
199 . 17 SER CA C 58.47 0.01 1
200 . 17 SER CB C 61.77 0.03 1
201 . 17 SER C C 174.80 0.00 1
202 . 17 SER HA H 3.98 0.01 1
203 . 17 SER HB2 H 4.04 0.01 2
204 . 17 SER HB3 H 3.96 0.00 2
205 . 17 SER H H 7.59 0.01 1
206 . 17 SER N N 111.51 0.03 1
207 . 18 VAL CA C 63.41 0.03 1
208 . 18 VAL CB C 31.08 0.00 1
209 . 18 VAL CG2 C 21.32 0.08 2
210 . 18 VAL C C 175.79 0.00 1
211 . 18 VAL HA H 1.18 0.01 1
212 . 18 VAL HB H 0.96 0.01 1
213 . 18 VAL HG2 H -0.04 0.01 2
214 . 18 VAL H H 6.57 0.01 1
215 . 18 VAL N N 115.06 0.04 1
216 . 19 GLU CA C 57.69 0.02 1
217 . 19 GLU CB C 28.32 0.02 1
218 . 19 GLU CG C 36.03 0.03 1
219 . 19 GLU C C 177.23 0.00 1
220 . 19 GLU HA H 3.42 0.01 1
221 . 19 GLU HB3 H 1.86 0.01 2
222 . 19 GLU HG2 H 2.05 0.01 2
223 . 19 GLU HG3 H 2.11 0.01 2
224 . 19 GLU H H 8.28 0.01 1
225 . 19 GLU N N 115.36 0.03 1
226 . 20 LYS CA C 55.75 0.02 1
227 . 20 LYS CB C 32.69 0.05 1
228 . 20 LYS CD C 29.12 0.03 1
229 . 20 LYS CE C 42.37 0.05 1
230 . 20 LYS CG C 25.59 0.08 1
231 . 20 LYS C C 177.41 0.00 1
232 . 20 LYS HA H 4.41 0.01 1
233 . 20 LYS HB2 H 2.12 0.01 2
234 . 20 LYS HB3 H 1.96 0.01 2
235 . 20 LYS HD2 H 1.73 0.02 2
236 . 20 LYS HD3 H 1.70 0.01 2
237 . 20 LYS HE3 H 3.03 0.01 2
238 . 20 LYS HG2 H 1.47 0.01 2
239 . 20 LYS HG3 H 1.43 0.02 2
240 . 20 LYS H H 7.55 0.01 1
241 . 20 LYS N N 118.13 0.05 1
242 . 21 TRP CA C 54.01 0.05 1
243 . 21 TRP CB C 28.45 0.03 1
244 . 21 TRP C C 175.32 0.00 1
245 . 21 TRP HA H 5.04 0.01 1
246 . 21 TRP HB2 H 3.70 0.01 2
247 . 21 TRP HB3 H 3.53 0.02 2
248 . 21 TRP HD1 H 6.90 0.01 1
249 . 21 TRP HE1 H 9.38 0.01 1
250 . 21 TRP HE3 H 7.11 0.01 1
251 . 21 TRP HH2 H 6.94 0.00 1
252 . 21 TRP H H 8.08 0.00 1
253 . 21 TRP HZ2 H 7.42 0.00 1
254 . 21 TRP HZ3 H 6.91 0.00 1
255 . 21 TRP N N 124.95 0.04 1
256 . 21 TRP NE1 N 127.53 0.05 1
257 . 22 PRO CA C 63.07 0.00 1
258 . 22 PRO CB C 32.59 0.02 1
259 . 22 PRO CD C 50.47 0.04 1
260 . 22 PRO CG C 26.97 0.06 1
261 . 22 PRO C C 173.79 0.00 1
262 . 22 PRO HA H 4.64 0.01 1
263 . 22 PRO HB2 H 2.37 0.01 2
264 . 22 PRO HB3 H 1.89 0.01 2
265 . 22 PRO HD2 H 4.10 0.01 2
266 . 22 PRO HD3 H 3.71 0.01 2
267 . 22 PRO HG2 H 1.77 0.01 2
268 . 22 PRO HG3 H 1.26 0.02 2
269 . 23 ILE CA C 59.28 0.05 1
270 . 23 ILE CB C 41.05 0.05 1
271 . 23 ILE CD1 C 13.20 0.10 1
272 . 23 ILE CG1 C 28.43 0.12 1
273 . 23 ILE CG2 C 17.80 0.06 1
274 . 23 ILE C C 176.45 0.00 1
275 . 23 ILE HA H 5.52 0.01 1
276 . 23 ILE HB H 1.67 0.01 1
277 . 23 ILE HD1 H 0.63 0.01 1
278 . 23 ILE HG12 H 1.64 0.02 2
279 . 23 ILE HG13 H 0.54 0.01 2
280 . 23 ILE HG2 H 0.77 0.01 1
281 . 23 ILE H H 8.21 0.01 1
282 . 23 ILE N N 118.63 0.04 1
283 . 24 TRP CA C 56.77 0.06 1
284 . 24 TRP CB C 34.65 0.06 1
285 . 24 TRP C C 173.98 0.00 1
286 . 24 TRP HA H 5.00 0.01 1
287 . 24 TRP HB2 H 2.73 0.01 2
288 . 24 TRP HB3 H 3.16 0.01 2
289 . 24 TRP HD1 H 7.28 0.01 1
290 . 24 TRP HE1 H 9.90 0.00 1
291 . 24 TRP HE3 H 6.66 0.01 1
292 . 24 TRP HH2 H 7.07 0.00 1
293 . 24 TRP H H 9.27 0.01 1
294 . 24 TRP HZ2 H 6.82 0.00 1
295 . 24 TRP HZ3 H 6.93 0.00 1
296 . 24 TRP N N 130.59 0.06 1
297 . 24 TRP NE1 N 131.37 0.00 1
298 . 25 GLU CA C 53.96 0.02 1
299 . 25 GLU CB C 34.04 0.02 1
300 . 25 GLU CG C 36.47 0.05 1
301 . 25 GLU C C 173.54 0.00 1
302 . 25 GLU HA H 5.27 0.01 1
303 . 25 GLU HB3 H 1.81 0.01 2
304 . 25 GLU HG2 H 2.09 0.01 2
305 . 25 GLU HG3 H 2.02 0.02 2
306 . 25 GLU H H 7.91 0.01 1
307 . 25 GLU N N 126.50 0.05 1
308 . 26 LYS CA C 54.88 0.03 1
309 . 26 LYS CB C 37.13 0.07 1
310 . 26 LYS CD C 27.98 0.09 1
311 . 26 LYS CE C 42.40 0.05 1
312 . 26 LYS CG C 24.01 0.06 1
313 . 26 LYS C C 173.24 0.00 1
314 . 26 LYS HA H 3.88 0.01 1
315 . 26 LYS HB2 H 1.30 0.02 2
316 . 26 LYS HB3 H 0.20 0.01 2
317 . 26 LYS HD2 H 1.57 0.01 2
318 . 26 LYS HD3 H 1.09 0.01 2
319 . 26 LYS HE2 H 2.54 0.01 2
320 . 26 LYS HE3 H 2.37 0.01 2
321 . 26 LYS HG2 H 1.76 0.01 2
322 . 26 LYS HG3 H 1.23 0.02 2
323 . 26 LYS H H 8.15 0.01 1
324 . 26 LYS N N 121.55 0.02 1
325 . 27 GLU CA C 55.52 0.05 1
326 . 27 GLU CB C 29.81 0.08 1
327 . 27 GLU CG C 35.37 0.06 1
328 . 27 GLU C C 175.16 0.00 1
329 . 27 GLU HA H 4.22 0.01 1
330 . 27 GLU HB3 H 2.16 0.01 2
331 . 27 GLU HG2 H 2.41 0.01 2
332 . 27 GLU HG3 H 2.20 0.01 2
333 . 27 GLU H H 8.67 0.01 1
334 . 27 GLU N N 125.90 0.05 1
335 . 28 VAL CA C 66.04 0.05 1
336 . 28 VAL CB C 31.50 0.02 1
337 . 28 VAL CG1 C 20.44 0.09 2
338 . 28 VAL CG2 C 22.06 0.07 2
339 . 28 VAL C C 176.69 0.00 1
340 . 28 VAL HA H 3.67 0.01 1
341 . 28 VAL HB H 1.97 0.01 1
342 . 28 VAL HG1 H 1.11 0.02 1
343 . 28 VAL HG2 H 0.93 0.01 1
344 . 28 VAL H H 8.06 0.01 1
345 . 28 VAL N N 120.75 0.08 1
346 . 29 SER CA C 58.70 0.00 1
347 . 29 SER CB C 64.14 0.07 1
348 . 29 SER C C 172.46 0.00 1
349 . 29 SER HA H 4.73 0.01 1
350 . 29 SER HB2 H 4.51 0.02 2
351 . 29 SER HB3 H 3.90 0.01 2
352 . 29 SER H H 7.85 0.01 1
353 . 29 SER N N 119.47 0.04 1
354 . 30 GLU CA C 55.47 0.03 1
355 . 30 GLU CB C 33.63 0.08 1
356 . 30 GLU CG C 36.61 0.11 1
357 . 30 GLU C C 175.67 0.00 1
358 . 30 GLU HA H 5.72 0.01 1
359 . 30 GLU HB3 H 2.07 0.01 2
360 . 30 GLU HG2 H 2.33 0.02 2
361 . 30 GLU HG3 H 2.23 0.01 2
362 . 30 GLU H H 8.57 0.01 1
363 . 30 GLU N N 118.74 0.06 1
364 . 31 PHE CA C 56.41 0.00 1
365 . 31 PHE CB C 39.85 0.03 1
366 . 31 PHE C C 172.82 0.00 1
367 . 31 PHE HA H 5.06 0.01 1
368 . 31 PHE HB2 H 3.26 0.01 2
369 . 31 PHE HB3 H 3.49 0.01 2
370 . 31 PHE HD1 H 7.12 0.00 2
371 . 31 PHE HE1 H 6.82 0.00 2
372 . 31 PHE H H 8.69 0.01 1
373 . 31 PHE HZ H 6.71 0.00 1
374 . 31 PHE N N 120.23 0.04 1
375 . 32 ASP CA C 54.64 0.06 1
376 . 32 ASP CB C 43.17 0.02 1
377 . 32 ASP C C 175.73 0.00 1
378 . 32 ASP HA H 5.44 0.01 1
379 . 32 ASP HB2 H 2.63 0.01 2
380 . 32 ASP HB3 H 2.80 0.01 2
381 . 32 ASP H H 8.79 0.01 1
382 . 32 ASP N N 121.83 0.03 1
383 . 33 TRP CA C 57.59 0.04 1
384 . 33 TRP CB C 34.43 0.08 1
385 . 33 TRP C C 173.16 0.00 1
386 . 33 TRP HA H 4.50 0.01 1
387 . 33 TRP HB3 H 2.65 0.01 2
388 . 33 TRP HD1 H 7.44 0.00 1
389 . 33 TRP HE1 H 9.35 0.00 1
390 . 33 TRP HE3 H 6.47 0.01 1
391 . 33 TRP HH2 H 6.95 0.00 1
392 . 33 TRP H H 9.37 0.01 1
393 . 33 TRP HZ2 H 6.88 0.00 1
394 . 33 TRP HZ3 H 6.57 0.00 1
395 . 33 TRP N N 123.13 0.02 1
396 . 33 TRP NE1 N 130.43 0.03 1
397 . 34 TYR CA C 55.36 0.08 1
398 . 34 TYR CB C 40.71 0.07 1
399 . 34 TYR C C 173.75 0.00 1
400 . 34 TYR HA H 5.25 0.01 1
401 . 34 TYR HB2 H 2.81 0.01 2
402 . 34 TYR HB3 H 2.48 0.01 2
403 . 34 TYR HD1 H 6.81 0.01 2
404 . 34 TYR HE1 H 6.66 0.00 2
405 . 34 TYR H H 7.01 0.01 1
406 . 34 TYR N N 127.21 0.03 1
407 . 35 TYR CA C 59.34 0.04 1
408 . 35 TYR CB C 36.66 0.06 1
409 . 35 TYR C C 174.46 0.00 1
410 . 35 TYR HA H 4.12 0.01 1
411 . 35 TYR HB2 H 3.29 0.01 2
412 . 35 TYR HB3 H 2.78 0.01 2
413 . 35 TYR HD1 H 7.14 0.02 2
414 . 35 TYR HE1 H 6.68 0.01 2
415 . 35 TYR H H 7.99 0.01 1
416 . 35 TYR N N 127.85 0.02 1
417 . 36 ASP CA C 55.09 0.00 1
418 . 36 ASP CB C 40.89 0.03 1
419 . 36 ASP C C 175.35 0.00 1
420 . 36 ASP HA H 4.29 0.01 1
421 . 36 ASP HB2 H 2.71 0.01 2
422 . 36 ASP HB3 H 2.54 0.01 2
423 . 36 ASP H H 8.15 0.01 1
424 . 36 ASP N N 126.25 0.02 1
425 . 37 THR CA C 59.86 0.04 1
426 . 37 THR CB C 71.24 0.07 1
427 . 37 THR CG2 C 20.38 0.10 1
428 . 37 THR C C 173.30 0.00 1
429 . 37 THR HA H 4.28 0.01 1
430 . 37 THR HB H 4.19 0.01 1
431 . 37 THR HG2 H 1.12 0.01 1
432 . 37 THR H H 7.78 0.01 1
433 . 37 THR N N 110.51 0.03 1
434 . 38 ASN CA C 53.67 0.04 1
435 . 38 ASN CB C 39.32 0.05 1
436 . 38 ASN C C 175.78 0.00 1
437 . 38 ASN HA H 4.87 0.01 1
438 . 38 ASN HB2 H 1.88 0.01 2
439 . 38 ASN HB3 H 1.29 0.01 2
440 . 38 ASN HD21 H 6.91 0.00 2
441 . 38 ASN HD22 H 7.54 0.00 2
442 . 38 ASN H H 7.82 0.01 1
443 . 38 ASN N N 116.84 0.03 1
444 . 39 GLU CA C 55.56 0.04 1
445 . 39 GLU CB C 34.32 0.12 1
446 . 39 GLU CG C 36.81 0.00 1
447 . 39 GLU C C 175.53 0.00 1
448 . 39 GLU HA H 5.29 0.02 1
449 . 39 GLU HB3 H 2.10 0.01 2
450 . 39 GLU HG2 H 2.25 0.01 2
451 . 39 GLU HG3 H 1.99 0.01 2
452 . 39 GLU H H 8.68 0.01 1
453 . 39 GLU N N 123.14 0.05 1
454 . 40 THR CA C 61.56 0.05 1
455 . 40 THR CB C 70.94 0.11 1
456 . 40 THR CG2 C 23.00 0.04 1
457 . 40 THR C C 173.37 0.00 1
458 . 40 THR HA H 6.02 0.01 1
459 . 40 THR HB H 3.86 0.01 1
460 . 40 THR HG2 H 1.46 0.01 1
461 . 40 THR H H 8.93 0.01 1
462 . 40 THR N N 125.03 0.04 1
463 . 41 CYS CA C 54.86 0.03 1
464 . 41 CYS CB C 32.92 0.04 1
465 . 41 CYS C C 171.88 0.00 1
466 . 41 CYS HA H 6.31 0.01 1
467 . 41 CYS HB2 H 3.80 0.01 2
468 . 41 CYS HB3 H 3.15 0.01 2
469 . 41 CYS H H 10.32 0.01 1
470 . 41 CYS N N 122.58 0.04 1
471 . 42 TYR CA C 55.55 0.04 1
472 . 42 TYR CB C 42.89 0.03 1
473 . 42 TYR C C 175.07 0.00 1
474 . 42 TYR HA H 5.88 0.01 1
475 . 42 TYR HB2 H 2.91 0.01 2
476 . 42 TYR HB3 H 2.74 0.02 2
477 . 42 TYR HD1 H 6.85 0.01 2
478 . 42 TYR HE1 H 6.75 0.02 2
479 . 42 TYR H H 9.60 0.01 1
480 . 42 TYR N N 122.87 0.04 1
481 . 43 ILE CA C 59.56 0.03 1
482 . 43 ILE CB C 34.68 0.03 1
483 . 43 ILE CD1 C 9.25 0.07 1
484 . 43 ILE CG1 C 25.95 0.10 1
485 . 43 ILE CG2 C 18.18 0.01 1
486 . 43 ILE C C 174.87 0.00 1
487 . 43 ILE HA H 4.05 0.01 1
488 . 43 ILE HB H 2.24 0.01 1
489 . 43 ILE HD1 H 0.70 0.02 1
490 . 43 ILE HG12 H 1.70 0.02 2
491 . 43 ILE HG13 H 1.18 0.01 2
492 . 43 ILE HG2 H 0.56 0.01 1
493 . 43 ILE H H 8.36 0.01 1
494 . 43 ILE N N 127.83 0.03 1
495 . 44 LEU CA C 56.92 0.11 1
496 . 44 LEU CB C 44.35 0.02 1
497 . 44 LEU CD1 C 25.71 0.07 2
498 . 44 LEU CD2 C 23.82 0.08 2
499 . 44 LEU CG C 27.05 0.04 1
500 . 44 LEU C C 177.29 0.00 1
501 . 44 LEU HA H 4.11 0.01 1
502 . 44 LEU HB3 H 1.66 0.01 2
503 . 44 LEU HD1 H 0.78 0.01 1
504 . 44 LEU HD2 H 1.19 0.01 1
505 . 44 LEU HG H 1.77 0.01 1
506 . 44 LEU H H 8.62 0.01 1
507 . 44 LEU N N 131.56 0.04 1
508 . 45 GLU CA C 55.40 0.07 1
509 . 45 GLU CB C 34.38 0.06 1
510 . 45 GLU CG C 35.93 0.07 1
511 . 45 GLU C C 174.00 0.00 1
512 . 45 GLU HA H 4.42 0.01 1
513 . 45 GLU HB2 H 2.14 0.01 2
514 . 45 GLU HB3 H 1.93 0.01 2
515 . 45 GLU HG3 H 2.26 0.01 2
516 . 45 GLU H H 7.79 0.01 1
517 . 45 GLU N N 113.98 0.03 1
518 . 46 GLY CA C 45.30 0.04 1
519 . 46 GLY C C 172.26 0.00 1
520 . 46 GLY HA2 H 4.55 0.01 2
521 . 46 GLY HA3 H 3.46 0.01 2
522 . 46 GLY H H 8.63 0.01 1
523 . 46 GLY N N 109.49 0.03 1
524 . 47 LYS CA C 56.63 0.05 1
525 . 47 LYS CB C 36.66 0.04 1
526 . 47 LYS CD C 29.73 0.08 1
527 . 47 LYS CE C 42.07 0.09 1
528 . 47 LYS CG C 25.67 0.14 1
529 . 47 LYS C C 174.88 0.00 1
530 . 47 LYS HA H 5.11 0.01 1
531 . 47 LYS HB2 H 1.80 0.01 2
532 . 47 LYS HB3 H 1.55 0.01 2
533 . 47 LYS HD3 H 1.63 0.01 2
534 . 47 LYS HE3 H 2.84 0.01 2
535 . 47 LYS HG2 H 1.24 0.01 2
536 . 47 LYS HG3 H 1.42 0.01 2
537 . 47 LYS H H 7.33 0.01 1
538 . 47 LYS N N 117.39 0.03 1
539 . 48 VAL CA C 60.02 0.04 1
540 . 48 VAL CB C 36.76 0.02 1
541 . 48 VAL CG1 C 21.62 0.03 2
542 . 48 VAL CG2 C 21.61 0.10 2
543 . 48 VAL C C 173.60 0.00 1
544 . 48 VAL HA H 4.97 0.01 1
545 . 48 VAL HB H 1.63 0.02 1
546 . 48 VAL HG1 H 0.39 0.01 1
547 . 48 VAL HG2 H 0.90 0.01 1
548 . 48 VAL H H 9.33 0.01 1
549 . 48 VAL N N 126.84 0.04 1
550 . 49 GLU CA C 54.62 0.04 1
551 . 49 GLU CB C 32.93 0.06 1
552 . 49 GLU CG C 37.12 0.08 1
553 . 49 GLU C C 175.83 0.00 1
554 . 49 GLU HA H 5.17 0.01 1
555 . 49 GLU HB3 H 1.99 0.00 2
556 . 49 GLU HG2 H 2.16 0.01 2
557 . 49 GLU HG3 H 1.99 0.01 2
558 . 49 GLU H H 9.03 0.01 1
559 . 49 GLU N N 125.76 0.02 1
560 . 50 VAL CA C 60.80 0.04 1
561 . 50 VAL CB C 34.34 0.08 1
562 . 50 VAL CG1 C 21.53 0.06 2
563 . 50 VAL CG2 C 20.39 0.05 2
564 . 50 VAL C C 175.43 0.00 1
565 . 50 VAL HA H 4.98 0.01 1
566 . 50 VAL HB H 1.90 0.01 1
567 . 50 VAL HG1 H 0.84 0.01 1
568 . 50 VAL HG2 H 0.09 0.01 1
569 . 50 VAL H H 9.56 0.01 1
570 . 50 VAL N N 131.17 0.04 1
571 . 51 THR CA C 60.75 0.02 1
572 . 51 THR CB C 70.51 0.03 1
573 . 51 THR CG2 C 21.16 0.06 1
574 . 51 THR C C 176.44 0.00 1
575 . 51 THR HA H 5.63 0.01 1
576 . 51 THR HB H 4.02 0.01 1
577 . 51 THR HG2 H 1.26 0.01 1
578 . 51 THR H H 9.00 0.01 1
579 . 51 THR N N 122.73 0.04 1
580 . 52 THR CA C 61.76 0.00 1
581 . 52 THR CB C 70.53 0.07 1
582 . 52 THR CG2 C 23.68 0.06 1
583 . 52 THR C C 176.89 0.00 1
584 . 52 THR HA H 4.76 0.02 1
585 . 52 THR HB H 5.01 0.00 1
586 . 52 THR HG2 H 1.58 0.01 1
587 . 52 THR H H 9.63 0.01 1
588 . 52 THR N N 119.76 0.08 1
589 . 53 GLU CA C 59.36 0.02 1
590 . 53 GLU CB C 29.80 0.14 1
591 . 53 GLU CG C 36.23 0.08 1
592 . 53 GLU C C 176.63 0.00 1
593 . 53 GLU HA H 4.18 0.01 1
594 . 53 GLU HB2 H 2.20 0.01 2
595 . 53 GLU HB3 H 2.24 0.01 2
596 . 53 GLU HG3 H 2.39 0.02 2
597 . 53 GLU H H 8.59 0.01 1
598 . 53 GLU N N 122.48 0.03 1
599 . 54 ASP CA C 53.77 0.00 1
600 . 54 ASP CB C 40.35 0.01 1
601 . 54 ASP C C 176.47 0.00 1
602 . 54 ASP HA H 4.71 0.01 1
603 . 54 ASP HB2 H 2.71 0.01 2
604 . 54 ASP HB3 H 2.89 0.02 2
605 . 54 ASP H H 8.24 0.01 1
606 . 54 ASP N N 115.44 0.02 1
607 . 55 GLY CA C 45.80 0.04 1
608 . 55 GLY C C 174.65 0.00 1
609 . 55 GLY HA2 H 4.23 0.01 2
610 . 55 GLY HA3 H 3.61 0.01 2
611 . 55 GLY H H 8.13 0.01 1
612 . 55 GLY N N 108.53 0.05 1
613 . 56 LYS CA C 56.55 0.02 1
614 . 56 LYS CB C 33.01 0.07 1
615 . 56 LYS CD C 29.11 0.08 1
616 . 56 LYS CE C 42.34 0.00 1
617 . 56 LYS CG C 25.51 0.07 1
618 . 56 LYS C C 174.73 0.00 1
619 . 56 LYS HA H 4.22 0.01 1
620 . 56 LYS HB2 H 1.92 0.01 2
621 . 56 LYS HB3 H 1.56 0.01 2
622 . 56 LYS HD3 H 1.69 0.01 2
623 . 56 LYS HE3 H 2.95 0.00 2
624 . 56 LYS HG2 H 1.32 0.01 2
625 . 56 LYS HG3 H 1.20 0.01 2
626 . 56 LYS H H 7.56 0.01 1
627 . 56 LYS N N 122.23 0.02 1
628 . 57 LYS CA C 54.98 0.08 1
629 . 57 LYS CB C 35.52 0.05 1
630 . 57 LYS CD C 29.39 0.02 1
631 . 57 LYS CE C 41.98 0.00 1
632 . 57 LYS CG C 25.12 0.09 1
633 . 57 LYS C C 175.48 0.00 1
634 . 57 LYS HA H 5.33 0.01 1
635 . 57 LYS HB3 H 1.55 0.01 2
636 . 57 LYS HD3 H 1.55 0.01 2
637 . 57 LYS HE3 H 2.86 0.02 2
638 . 57 LYS HG3 H 1.28 0.01 2
639 . 57 LYS H H 7.94 0.01 1
640 . 57 LYS N N 122.53 0.04 1
641 . 58 TYR CA C 56.64 0.00 1
642 . 58 TYR CB C 41.53 0.05 1
643 . 58 TYR C C 174.52 0.00 1
644 . 58 TYR HA H 4.69 0.01 1
645 . 58 TYR HB2 H 2.75 0.01 2
646 . 58 TYR HB3 H 2.51 0.01 2
647 . 58 TYR HD1 H 6.96 0.01 2
648 . 58 TYR HE1 H 6.81 0.01 2
649 . 58 TYR H H 9.31 0.01 1
650 . 58 TYR N N 124.10 0.05 1
651 . 59 VAL CA C 62.22 0.00 1
652 . 59 VAL CB C 32.80 0.08 1
653 . 59 VAL CG1 C 21.40 0.09 2
654 . 59 VAL CG2 C 21.43 0.09 2
655 . 59 VAL C C 175.11 0.00 1
656 . 59 VAL HA H 4.82 0.01 1
657 . 59 VAL HB H 1.97 0.01 1
658 . 59 VAL HG1 H 0.83 0.01 1
659 . 59 VAL HG2 H 0.92 0.02 1
660 . 59 VAL H H 8.54 0.01 1
661 . 59 VAL N N 124.55 0.02 1
662 . 60 ILE CA C 59.67 0.00 1
663 . 60 ILE CB C 40.88 0.04 1
664 . 60 ILE CD1 C 17.95 0.00 1
665 . 60 ILE CG1 C 27.10 0.07 1
666 . 60 ILE CG2 C 13.98 0.06 1
667 . 60 ILE C C 173.72 0.00 1
668 . 60 ILE HA H 4.64 0.02 1
669 . 60 ILE HB H 1.60 0.01 1
670 . 60 ILE HD1 H 0.59 0.08 1
671 . 60 ILE HG12 H 1.28 0.01 2
672 . 60 ILE HG13 H 0.84 0.01 2
673 . 60 ILE HG2 H 0.41 0.01 1
674 . 60 ILE H H 8.95 0.01 1
675 . 60 ILE N N 126.27 0.04 1
676 . 61 GLU CA C 54.04 0.04 1
677 . 61 GLU CB C 34.83 0.13 1
678 . 61 GLU CG C 35.11 0.11 1
679 . 61 GLU C C 173.78 0.00 1
680 . 61 GLU HA H 5.10 0.01 1
681 . 61 GLU HB2 H 2.06 0.01 2
682 . 61 GLU HB3 H 2.02 0.01 2
683 . 61 GLU HG2 H 2.22 0.02 2
684 . 61 GLU HG3 H 2.13 0.01 2
685 . 61 GLU H H 9.43 0.02 1
686 . 61 GLU N N 124.23 0.05 1
687 . 62 LYS CA C 58.22 0.04 1
688 . 62 LYS CB C 33.51 0.03 1
689 . 62 LYS CD C 30.13 0.10 1
690 . 62 LYS CE C 42.31 0.04 1
691 . 62 LYS CG C 24.05 0.15 1
692 . 62 LYS C C 176.63 0.00 1
693 . 62 LYS HA H 3.53 0.01 1
694 . 62 LYS HB3 H 1.78 0.01 2
695 . 62 LYS HD2 H 1.84 0.02 2
696 . 62 LYS HD3 H 1.77 0.01 2
697 . 62 LYS HE3 H 3.13 0.01 2
698 . 62 LYS HG2 H 1.46 0.01 2
699 . 62 LYS HG3 H 1.21 0.01 2
700 . 62 LYS H H 7.38 0.01 1
701 . 62 LYS N N 118.58 0.04 1
702 . 63 GLY CA C 44.72 0.03 1
703 . 63 GLY C C 173.79 0.00 1
704 . 63 GLY HA2 H 4.45 0.01 2
705 . 63 GLY HA3 H 3.69 0.01 2
706 . 63 GLY H H 9.04 0.01 1
707 . 63 GLY N N 116.78 0.04 1
708 . 64 ASP CA C 55.31 0.05 1
709 . 64 ASP CB C 42.06 0.04 1
710 . 64 ASP C C 174.55 0.00 1
711 . 64 ASP HA H 5.10 0.01 1
712 . 64 ASP HB2 H 2.30 0.01 2
713 . 64 ASP HB3 H 2.78 0.01 2
714 . 64 ASP H H 8.07 0.01 1
715 . 64 ASP N N 121.65 0.02 1
716 . 65 LEU CA C 53.72 0.04 1
717 . 65 LEU CB C 45.84 0.06 1
718 . 65 LEU CD1 C 26.87 0.07 2
719 . 65 LEU CD2 C 24.76 0.07 2
720 . 65 LEU CG C 27.30 0.15 1
721 . 65 LEU C C 175.80 0.00 1
722 . 65 LEU HA H 5.67 0.01 1
723 . 65 LEU HB2 H 1.15 0.01 2
724 . 65 LEU HB3 H 2.13 0.01 2
725 . 65 LEU HD1 H 0.78 0.01 1
726 . 65 LEU HD2 H 0.95 0.01 1
727 . 65 LEU HG H 1.52 0.02 1
728 . 65 LEU H H 9.15 0.01 1
729 . 65 LEU N N 124.03 0.04 1
730 . 66 VAL CA C 60.54 0.01 1
731 . 66 VAL CB C 34.55 0.10 1
732 . 66 VAL CG1 C 22.38 0.06 2
733 . 66 VAL CG2 C 22.25 0.05 2
734 . 66 VAL C C 175.17 0.00 1
735 . 66 VAL HA H 5.06 0.01 1
736 . 66 VAL HB H 2.04 0.01 1
737 . 66 VAL HG1 H 0.79 0.01 1
738 . 66 VAL HG2 H -0.01 0.01 1
739 . 66 VAL H H 9.73 0.01 1
740 . 66 VAL N N 131.16 0.05 1
741 . 67 THR CA C 61.87 0.05 1
742 . 67 THR CB C 70.97 0.07 1
743 . 67 THR CG2 C 20.75 0.10 1
744 . 67 THR C C 173.11 0.00 1
745 . 67 THR HA H 5.45 0.01 1
746 . 67 THR HB H 3.85 0.01 1
747 . 67 THR HG2 H 1.15 0.01 1
748 . 67 THR H H 8.94 0.01 1
749 . 67 THR N N 122.28 0.05 1
750 . 68 PHE CA C 54.20 0.04 1
751 . 68 PHE CB C 39.72 0.07 1
752 . 68 PHE C C 172.89 0.00 1
753 . 68 PHE HA H 4.53 0.01 1
754 . 68 PHE HB2 H 2.15 0.01 2
755 . 68 PHE HB3 H 1.37 0.01 2
756 . 68 PHE HD1 H 6.69 0.01 2
757 . 68 PHE HE1 H 6.81 0.00 2
758 . 68 PHE H H 9.69 0.01 1
759 . 68 PHE HZ H 6.58 0.00 1
760 . 68 PHE N N 129.39 0.06 1
761 . 69 PRO CA C 61.19 0.00 1
762 . 69 PRO CB C 32.38 0.03 1
763 . 69 PRO CD C 50.80 0.06 1
764 . 69 PRO CG C 27.02 0.15 1
765 . 69 PRO C C 174.19 0.00 1
766 . 69 PRO HA H 4.66 0.01 1
767 . 69 PRO HB2 H 2.08 0.01 2
768 . 69 PRO HB3 H 1.93 0.01 2
769 . 69 PRO HD2 H 3.49 0.01 2
770 . 69 PRO HD3 H 3.74 0.01 2
771 . 69 PRO HG2 H 1.89 0.01 2
772 . 69 PRO HG3 H 2.09 0.01 2
773 . 70 LYS CA C 57.25 0.05 1
774 . 70 LYS CB C 33.04 0.06 1
775 . 70 LYS CD C 30.23 0.04 1
776 . 70 LYS CE C 42.21 0.07 1
777 . 70 LYS CG C 24.45 0.08 1
778 . 70 LYS C C 177.93 0.00 1
779 . 70 LYS HA H 3.47 0.01 1
780 . 70 LYS HB2 H 1.45 0.01 2
781 . 70 LYS HB3 H 1.35 0.01 2
782 . 70 LYS HD3 H 1.59 0.01 2
783 . 70 LYS HE3 H 2.97 0.02 2
784 . 70 LYS HG3 H 1.08 0.01 2
785 . 70 LYS H H 7.63 0.01 1
786 . 70 LYS N N 119.70 0.04 1
787 . 71 GLY CA C 44.27 0.03 1
788 . 71 GLY C C 174.06 0.00 1
789 . 71 GLY HA2 H 4.39 0.01 2
790 . 71 GLY HA3 H 3.60 0.01 2
791 . 71 GLY H H 9.37 0.01 1
792 . 71 GLY N N 115.31 0.09 1
793 . 72 LEU CA C 56.17 0.03 1
794 . 72 LEU CB C 43.08 0.03 1
795 . 72 LEU CD2 C 24.49 0.05 2
796 . 72 LEU CG C 27.79 0.05 1
797 . 72 LEU C C 174.66 0.00 1
798 . 72 LEU HA H 4.44 0.01 1
799 . 72 LEU HB2 H 2.20 0.01 2
800 . 72 LEU HB3 H 1.60 0.01 2
801 . 72 LEU HD2 H 1.17 0.01 2
802 . 72 LEU HG H 1.01 0.01 1
803 . 72 LEU H H 7.69 0.01 1
804 . 72 LEU N N 123.46 0.03 1
805 . 73 ARG CA C 55.49 0.04 1
806 . 73 ARG CB C 32.47 0.03 1
807 . 73 ARG CD C 43.34 0.12 1
808 . 73 ARG CG C 28.99 0.06 1
809 . 73 ARG C C 175.59 0.00 1
810 . 73 ARG HA H 5.34 0.01 1
811 . 73 ARG HB2 H 1.88 0.01 2
812 . 73 ARG HB3 H 2.01 0.02 2
813 . 73 ARG HD3 H 3.22 0.01 2
814 . 73 ARG HG2 H 1.86 0.01 2
815 . 73 ARG HG3 H 1.72 0.01 2
816 . 73 ARG H H 8.57 0.01 1
817 . 73 ARG N N 127.67 0.04 1
818 . 74 CYS CA C 56.13 0.04 1
819 . 74 CYS CB C 32.59 0.02 1
820 . 74 CYS C C 170.97 0.00 1
821 . 74 CYS HA H 5.47 0.01 1
822 . 74 CYS HB2 H 3.11 0.01 2
823 . 74 CYS HB3 H 2.77 0.01 2
824 . 74 CYS H H 9.09 0.01 1
825 . 74 CYS N N 118.05 0.03 1
826 . 75 ARG CA C 55.43 0.13 1
827 . 75 ARG CB C 33.48 0.07 1
828 . 75 ARG CD C 43.77 0.11 1
829 . 75 ARG CG C 27.58 0.10 1
830 . 75 ARG C C 175.65 0.00 1
831 . 75 ARG HA H 5.22 0.01 1
832 . 75 ARG HB2 H 1.79 0.02 2
833 . 75 ARG HB3 H 1.88 0.01 2
834 . 75 ARG HD3 H 3.20 0.01 2
835 . 75 ARG HG3 H 1.55 0.01 2
836 . 75 ARG H H 9.05 0.01 1
837 . 75 ARG N N 121.53 0.06 1
838 . 76 TRP CA C 58.09 0.05 1
839 . 76 TRP CB C 30.74 0.04 1
840 . 76 TRP C C 174.28 0.00 1
841 . 76 TRP HA H 4.43 0.01 1
842 . 76 TRP HB2 H 2.25 0.01 2
843 . 76 TRP HB3 H 1.81 0.01 2
844 . 76 TRP HD1 H 7.07 0.01 1
845 . 76 TRP HE1 H 8.69 0.00 1
846 . 76 TRP HE3 H 7.33 0.00 1
847 . 76 TRP HH2 H 6.94 0.01 1
848 . 76 TRP H H 9.35 0.01 1
849 . 76 TRP HZ2 H 6.83 0.01 1
850 . 76 TRP HZ3 H 7.11 0.00 1
851 . 76 TRP N N 127.83 0.05 1
852 . 76 TRP NE1 N 127.42 0.02 1
853 . 77 LYS CA C 55.74 0.00 1
854 . 77 LYS CB C 34.79 0.07 1
855 . 77 LYS CD C 30.15 0.05 1
856 . 77 LYS CE C 42.26 0.05 1
857 . 77 LYS CG C 25.77 0.04 1
858 . 77 LYS C C 174.99 0.00 1
859 . 77 LYS HA H 4.85 0.01 1
860 . 77 LYS HB2 H 2.16 0.01 2
861 . 77 LYS HB3 H 1.60 0.01 2
862 . 77 LYS HD3 H 1.71 0.03 2
863 . 77 LYS HE3 H 2.91 0.01 2
864 . 77 LYS HG2 H 1.37 0.02 2
865 . 77 LYS HG3 H 1.18 0.01 2
866 . 77 LYS H H 8.68 0.01 1
867 . 77 LYS N N 123.11 0.03 1
868 . 78 VAL CA C 63.98 0.04 1
869 . 78 VAL CB C 32.51 0.02 1
870 . 78 VAL CG1 C 22.97 0.06 2
871 . 78 VAL CG2 C 22.13 0.06 2
872 . 78 VAL C C 175.36 0.00 1
873 . 78 VAL HA H 4.12 0.01 1
874 . 78 VAL HB H 2.56 0.01 1
875 . 78 VAL HG1 H 0.98 0.01 1
876 . 78 VAL HG2 H 1.40 0.01 1
877 . 78 VAL H H 9.28 0.01 1
878 . 78 VAL N N 128.51 0.04 1
879 . 79 LEU CA C 56.31 0.03 1
880 . 79 LEU CB C 43.63 0.04 1
881 . 79 LEU CD1 C 25.88 0.06 2
882 . 79 LEU CD2 C 23.13 0.05 2
883 . 79 LEU CG C 27.27 0.12 1
884 . 79 LEU C C 177.66 0.00 1
885 . 79 LEU HA H 4.42 0.01 1
886 . 79 LEU HB2 H 1.50 0.01 2
887 . 79 LEU HB3 H 1.72 0.01 2
888 . 79 LEU HD1 H 0.89 0.01 1
889 . 79 LEU HD2 H 0.86 0.01 1
890 . 79 LEU HG H 1.77 0.01 1
891 . 79 LEU H H 8.72 0.01 1
892 . 79 LEU N N 130.01 0.04 1
893 . 80 GLU CA C 53.62 0.03 1
894 . 80 GLU CB C 32.16 0.04 1
895 . 80 GLU CG C 36.00 0.20 1
896 . 80 GLU C C 172.87 0.00 1
897 . 80 GLU HA H 4.66 0.01 1
898 . 80 GLU HB2 H 1.68 0.01 2
899 . 80 GLU HB3 H 2.13 0.01 2
900 . 80 GLU HG2 H 2.18 0.01 2
901 . 80 GLU HG3 H 2.37 0.01 2
902 . 80 GLU H H 8.04 0.01 1
903 . 80 GLU N N 119.78 0.02 1
904 . 81 PRO CA C 64.85 0.02 1
905 . 81 PRO CB C 32.42 0.06 1
906 . 81 PRO CD C 50.74 0.10 1
907 . 81 PRO CG C 28.01 0.14 1
908 . 81 PRO C C 175.53 0.00 1
909 . 81 PRO HA H 4.11 0.01 1
910 . 81 PRO HB2 H 2.29 0.01 2
911 . 81 PRO HB3 H 1.91 0.01 2
912 . 81 PRO HD3 H 3.71 0.01 2
913 . 81 PRO HG2 H 2.23 0.01 2
914 . 81 PRO HG3 H 2.06 0.01 2
915 . 82 VAL CA C 58.90 0.03 1
916 . 82 VAL CB C 35.72 0.04 1
917 . 82 VAL CG1 C 23.43 0.05 2
918 . 82 VAL CG2 C 22.29 0.05 2
919 . 82 VAL C C 175.08 0.00 1
920 . 82 VAL HA H 5.25 0.01 1
921 . 82 VAL HB H 2.13 0.01 1
922 . 82 VAL HG1 H 1.37 0.01 1
923 . 82 VAL HG2 H 1.33 0.02 1
924 . 82 VAL H H 8.40 0.01 1
925 . 82 VAL N N 123.07 0.05 1
926 . 83 ARG CA C 55.71 0.02 1
927 . 83 ARG CB C 34.30 0.01 1
928 . 83 ARG CD C 43.47 0.05 1
929 . 83 ARG CG C 28.70 0.14 1
930 . 83 ARG C C 175.09 0.00 1
931 . 83 ARG HA H 5.28 0.01 1
932 . 83 ARG HB2 H 1.74 0.01 2
933 . 83 ARG HB3 H 1.66 0.01 2
934 . 83 ARG HD2 H 3.15 0.02 2
935 . 83 ARG HD3 H 3.21 0.01 2
936 . 83 ARG HG2 H 1.50 0.01 2
937 . 83 ARG HG3 H 1.62 0.00 2
938 . 83 ARG H H 8.26 0.01 1
939 . 83 ARG N N 126.12 0.04 1
940 . 84 LYS CA C 53.95 0.06 1
941 . 84 LYS CB C 37.09 0.08 1
942 . 84 LYS CD C 30.88 0.00 1
943 . 84 LYS CE C 41.31 0.00 1
944 . 84 LYS CG C 25.94 0.12 1
945 . 84 LYS C C 174.69 0.00 1
946 . 84 LYS HA H 5.88 0.01 1
947 . 84 LYS HB2 H 2.12 0.01 2
948 . 84 LYS HB3 H 1.76 0.01 2
949 . 84 LYS HG2 H 2.10 0.01 2
950 . 84 LYS HG3 H 1.37 0.01 2
951 . 84 LYS H H 9.80 0.01 1
952 . 84 LYS N N 123.00 0.05 1
953 . 85 HIS CA C 55.89 0.06 1
954 . 85 HIS CB C 33.10 0.03 1
955 . 85 HIS C C 177.41 0.00 1
956 . 85 HIS HA H 6.07 0.01 1
957 . 85 HIS HB2 H 3.73 0.02 2
958 . 85 HIS HB3 H 3.14 0.01 2
959 . 85 HIS HD2 H 7.08 0.01 1
960 . 85 HIS HE1 H 7.79 0.00 1
961 . 85 HIS H H 8.99 0.01 1
962 . 85 HIS N N 122.85 0.04 1
963 . 86 TYR CA C 56.80 0.04 1
964 . 86 TYR CB C 43.50 0.03 1
965 . 86 TYR C C 171.02 0.00 1
966 . 86 TYR HA H 5.96 0.01 1
967 . 86 TYR HB2 H 3.08 0.02 2
968 . 86 TYR HB3 H 2.68 0.01 2
969 . 86 TYR HD1 H 6.83 0.01 2
970 . 86 TYR HE1 H 6.66 0.01 2
971 . 86 TYR H H 9.15 0.01 1
972 . 86 TYR N N 121.32 0.07 1
973 . 87 ASN CA C 51.97 0.05 1
974 . 87 ASN CB C 39.89 0.04 1
975 . 87 ASN C C 173.63 0.00 1
976 . 87 ASN HA H 4.39 0.01 1
977 . 87 ASN HB2 H 0.01 0.01 2
978 . 87 ASN HB3 H 1.43 0.01 2
979 . 87 ASN H H 8.81 0.01 1
980 . 87 ASN N N 119.21 0.05 1
981 . 87 ASN ND2 N 111.39 0.00 1
982 . 88 LEU CA C 53.77 0.01 1
983 . 88 LEU CB C 41.64 0.03 1
984 . 88 LEU CD1 C 22.67 0.08 2
985 . 88 LEU CD2 C 25.56 0.08 2
986 . 88 LEU CG C 27.25 0.09 1
987 . 88 LEU C C 176.88 0.00 1
988 . 88 LEU HA H 5.22 0.01 1
989 . 88 LEU HB2 H 1.76 0.02 2
990 . 88 LEU HB3 H 1.58 0.01 2
991 . 88 LEU HD1 H 0.95 0.01 1
992 . 88 LEU HD2 H 1.06 0.01 1
993 . 88 LEU HG H 1.82 0.02 1
994 . 88 LEU H H 7.96 0.01 1
995 . 88 LEU N N 126.23 0.03 1
996 . 89 PHE CA C 56.63 0.02 1
997 . 89 PHE CB C 40.65 0.04 1
998 . 89 PHE C C 174.65 0.00 1
999 . 89 PHE HA H 4.95 0.00 1
1000 . 89 PHE HB3 H 3.05 0.01 2
1001 . 89 PHE HD1 H 7.13 0.01 2
1002 . 89 PHE HE1 H 7.40 0.01 2
1003 . 89 PHE H H 8.07 0.01 1
1004 . 89 PHE HZ H 7.13 0.00 1
1005 . 89 PHE N N 119.01 0.04 1
stop_
save_
########################
# Coupling constants #
########################
save_tm1112_J
_Saveframe_category coupling_constants
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $experimental_conditions
_Spectrometer_frequency_1H 500
_Mol_system_component_name 'tm1112 1 monomer'
_Text_data_format .
_Text_data .
loop_
_Coupling_constant_ID
_Coupling_constant_code
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_name
_Coupling_constant_value
_Coupling_constant_min_value
_Coupling_constant_max_value
_Coupling_constant_value_error
1 3JHNHA 3 VAL H 3 VAL HA 6.5 . . 0.1
2 3JHNHA 4 LYS H 4 LYS HA 7.9 . . 0.1
3 3JHNHA 5 ILE H 5 ILE HA 7.7 . . 0.1
4 3JHNHA 6 GLU H 6 GLU HA 8.2 . . 0.1
5 3JHNHA 9 THR H 9 THR HA 5.8 . . 0.1
6 3JHNHA 11 GLU H 11 GLU HA 3.9 . . 0.1
7 3JHNHA 12 LYS H 12 LYS HA 4.2 . . 0.1
8 3JHNHA 13 LEU H 13 LEU HA 3.7 . . 0.1
9 3JHNHA 16 LEU H 16 LEU HA 5.6 . . 0.1
10 3JHNHA 17 SER H 17 SER HA 5.6 . . 0.1
11 3JHNHA 20 LYS H 20 LYS HA 8.0 . . 0.1
12 3JHNHA 21 TRP H 21 TRP HA 5.1 . . 0.1
13 3JHNHA 23 ILE H 23 ILE HA 8.3 . . 0.1
14 3JHNHA 24 TRP H 24 TRP HA 8.1 . . 0.1
15 3JHNHA 25 GLU H 25 GLU HA 8.0 . . 0.1
16 3JHNHA 26 LYS H 26 LYS HA 6.5 . . 0.1
17 3JHNHA 27 GLU H 27 GLU HA 5.4 . . 0.1
18 3JHNHA 29 SER H 29 SER HA 5.7 . . 0.1
19 3JHNHA 30 GLU H 30 GLU HA 7.8 . . 0.1
20 3JHNHA 31 PHE H 31 PHE HA 6.2 . . 0.1
21 3JHNHA 33 TRP H 33 TRP HA 7.6 . . 0.1
22 3JHNHA 34 TYR H 34 TYR HA 7.9 . . 0.1
23 3JHNHA 35 TYR H 35 TYR HA 7.1 . . 0.1
24 3JHNHA 36 ASP H 36 ASP HA 6.1 . . 0.1
25 3JHNHA 37 THR H 37 THR HA 6.9 . . 0.1
26 3JHNHA 38 ASN H 38 ASN HA 5.2 . . 0.1
27 3JHNHA 40 THR H 40 THR HA 8.1 . . 0.1
28 3JHNHA 41 CYS H 41 CYS HA 7.1 . . 0.1
29 3JHNHA 42 TYR H 42 TYR HA 7.8 . . 0.1
30 3JHNHA 43 ILE H 43 ILE HA 6.9 . . 0.1
31 3JHNHA 44 LEU H 44 LEU HA 6.8 . . 0.1
32 3JHNHA 45 GLU H 45 GLU HA 6.6 . . 0.1
33 3JHNHA 47 LYS H 47 LYS HA 6.5 . . 0.1
34 3JHNHA 48 VAL H 48 VAL HA 8.1 . . 0.1
35 3JHNHA 49 GLU H 49 GLU HA 8.6 . . 0.1
36 3JHNHA 50 VAL H 50 VAL HA 8.3 . . 0.1
37 3JHNHA 52 THR H 52 THR HA 6.1 . . 0.1
38 3JHNHA 56 LYS H 56 LYS HA 7.1 . . 0.1
39 3JHNHA 57 LYS H 57 LYS HA 8.1 . . 0.1
40 3JHNHA 58 TYR H 58 TYR HA 8.5 . . 0.1
41 3JHNHA 59 VAL H 59 VAL HA 7.8 . . 0.1
42 3JHNHA 60 ILE H 60 ILE HA 8.8 . . 0.1
43 3JHNHA 61 GLU H 61 GLU HA 7.2 . . 0.1
44 3JHNHA 64 ASP H 64 ASP HA 5.4 . . 0.1
45 3JHNHA 65 LEU H 65 LEU HA 8.0 . . 0.1
46 3JHNHA 66 VAL H 66 VAL HA 8.8 . . 0.1
47 3JHNHA 68 PHE H 68 PHE HA 7.9 . . 0.1
48 3JHNHA 72 LEU H 72 LEU HA 4.8 . . 0.1
49 3JHNHA 73 ARG H 73 ARG HA 8.1 . . 0.1
50 3JHNHA 74 CYS H 74 CYS HA 6.2 . . 0.1
51 3JHNHA 75 ARG H 75 ARG HA 8.2 . . 0.1
52 3JHNHA 78 VAL H 78 VAL HA 7.0 . . 0.1
53 3JHNHA 79 LEU H 79 LEU HA 8.4 . . 0.1
54 3JHNHA 80 GLU H 80 GLU HA 9.0 . . 0.1
55 3JHNHA 82 VAL H 82 VAL HA 8.0 . . 0.1
56 3JHNHA 83 ARG H 83 ARG HA 8.0 . . 0.1
57 3JHNHA 84 LYS H 84 LYS HA 7.9 . . 0.1
58 3JHNHA 86 TYR H 86 TYR HA 6.8 . . 0.1
59 3JHNHA 88 LEU H 88 LEU HA 8.8 . . 0.1
60 3JHNHA 89 PHE H 89 PHE HA 7.6 . . 0.1
stop_
save_