info:bmrb/17180
type: datablock
references: doi:10.13018/BMR17180
alternative label: bmr17180
title: The influence of dietary habits and pathological conditions on the binding of theophylline to serum albumin
datablock name: 17180
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binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
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1,17180,23
type: binding result
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binding result.binding value list id: 1
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1,17180,24
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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1,17180,25
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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binding result.atm obs entity assembly id: 1
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1,17180,26
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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1,17180,27
type: binding result
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binding result.binding value list id: 1
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1,17180,28
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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1,17180,29
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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1,17180,30
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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1,17180,31
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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binding result.atm obs entity assembly id: 1
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1,17180,32
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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1,17180,33
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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binding result.atm obs entity assembly id: 1
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1,17180,34
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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binding result.atm obs entity assembly id: 1
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1,17180,35
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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binding result.atm obs entity assembly id: 1
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binding result.val: 0.005
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1,17180,36
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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binding result.atm obs entity assembly id: 1
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1,17180,37
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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binding result.atm obs entity assembly id: 1
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1,17180,38
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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1,17180,39
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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binding result.atm obs entity assembly id: 1
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binding result.val: 0.037
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1,17180,40
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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binding result.atm obs entity assembly id: 1
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1,17180,41
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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binding result.atm obs entity assembly id: 1
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1,17180,42
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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binding result.atm obs entity assembly id: 1
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1,17180,43
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
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binding result.atm obs assembly atom id: 0
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binding result.atm obs entity assembly id: 1
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1,17180,44
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
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binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
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1,17180,45
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
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binding result.atm obs entity assembly id: 1
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1,17180,46
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
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1,17180,47
type: binding result
of datablock: info:bmrb/17180
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1,17180,48
type: binding result
of datablock: info:bmrb/17180
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1,17180,49
type: binding result
of datablock: info:bmrb/17180
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binding result.binding value list id: 1
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1,17180,50
type: binding result
of datablock: info:bmrb/17180
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1,17180,51
type: binding result
of datablock: info:bmrb/17180
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1,17180,52
type: binding result
of datablock: info:bmrb/17180
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1,17180,53
type: binding result
of datablock: info:bmrb/17180
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1,17180,54
type: binding result
of datablock: info:bmrb/17180
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1,17180,55
type: binding result
of datablock: info:bmrb/17180
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binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
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binding result.resonance id: 0
binding result.val: 0.011
binding result.val type: Ka1
binding result.val units: M-1

1,17180,56
type: binding result
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reference to entry: entry
binding result.binding value list id: 1
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binding result.id: 56
binding result.assembly id: 1
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binding result.atm obs atom isotope number: 23
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binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
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binding result.val: 0.010
binding result.val type: Ka1
binding result.val units: M-1

1,17180,57
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 57
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
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binding result.atm obs atom isotope number: 25
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 4
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binding result.resonance id: 0
binding result.val: 0.010
binding result.val type: Ka1
binding result.val units: M-1

1,17180,58
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 58
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 15
binding result.atm obs atom type: H
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binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 4
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binding result.resonance id: 0
binding result.val: 0.003
binding result.val type: Ka2
binding result.val units: M-1

1,17180,59
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 59
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 23
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 4
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.003
binding result.val type: Ka2
binding result.val units: M-1

1,17180,60
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 60
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 25
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 4
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.003
binding result.val type: Ka2
binding result.val units: M-1

1,17180,61
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 61
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 15
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 5
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.014
binding result.val type: Ka1
binding result.val units: M-1

1,17180,62
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 62
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 23
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 5
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.014
binding result.val type: Ka1
binding result.val units: M-1

1,17180,63
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 63
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 25
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 5
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.014
binding result.val type: Ka1
binding result.val units: M-1

1,17180,64
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 64
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 15
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 5
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.003
binding result.val type: Ka2
binding result.val units: M-1

1,17180,65
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 65
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 23
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 5
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.003
binding result.val type: Ka2
binding result.val units: M-1

1,17180,66
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 66
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 25
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 5
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.003
binding result.val type: Ka2
binding result.val units: M-1

1,17180,67
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 67
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 15
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 6
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.008
binding result.val type: Ka1
binding result.val units: M-1

1,17180,68
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 68
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 23
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 6
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.008
binding result.val type: Ka1
binding result.val units: M-1

1,17180,69
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 69
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 25
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 6
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.006
binding result.val type: Ka1
binding result.val units: M-1

1,17180,70
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 70
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 15
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 6
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.004
binding result.val type: Ka2
binding result.val units: M-1

1,17180,71
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 71
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 23
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 6
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.005
binding result.val type: Ka2
binding result.val units: M-1

1,17180,72
type: binding result
of datablock: info:bmrb/17180
reference to entry: entry
binding result.binding value list id: 1
binding result.entry id: 17180
binding result.id: 72
binding result.assembly id: 1
binding result.atm obs assembly atom id: 0
binding result.atm obs atom id: na
binding result.atm obs atom isotope number: 25
binding result.atm obs atom type: H
binding result.atm obs comp id: na
binding result.atm obs comp index id: 0
binding result.atm obs entity assembly id: 1
binding result.atm obs entity id: 1
binding result.atm obs seq id: 0
binding result.experiment id: 6
binding result.expt observed param: chemical shifts
binding result.resonance id: 0
binding result.val: 0.005
binding result.val type: Ka2
binding result.val units: M-1

1,17180,1
type: binding software
of datablock: info:bmrb/17180
reference to entry: entry
binding software.binding value list id: 1
binding software.entry id: 17180
binding software.software id: 1
binding software.method id: 0
binding software.software label: ACDHNMR_Predictor

17180,1
type: binding value list
of datablock: info:bmrb/17180
reference to entry: entry
binding value list.entry id: 17180
binding value list.id: 1
binding value list.sample condition list id: 1
binding value list.sample condition list label: sample_conditions_1
binding value list.sf category: binding_data
binding value list.sf framecode: binding_data

17180,TEP
type: chem comp
of datablock: info:bmrb/17180
reference to entry: entry
chem comp.entry id: 17180
chem comp.id: TEP
chem comp.ambiguous flag: no
chem comp.aromatic: yes
chem comp.bmrb code: TEP
chem comp.formal charge: 0
chem comp.formula: C7 H8 N4 O2
chem comp.formula weight: 180.164
chem comp.ideal coordinates missing flag: no
chem comp.inchi code: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
chem comp.initial date: 2012-11-19Z
chem comp.model coordinates db code: 1EHT
chem comp.model coordinates missing flag: no
chem comp.modified date: 2012-11-19Z
chem comp.name: THEOPHYLLINE
chem comp.number atoms all: 21
chem comp.number atoms nh: 13
chem comp.pdb code: TEP
chem comp.processing site: PDBJ
chem comp.provenance: PDB
chem comp.release status: REL
chem comp.sf category: chem_comp
chem comp.sf framecode: chem_comp_TEP
chem comp.three letter code: TEP
chem comp.type: NON-POLYMER

info:pdb-ccd/TEP

pdb-ccd:TEP

info:pdb.ligand/TEP

pdb.ligand:TEP

C1,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: C1
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: C1
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: C1
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -4.880
chem comp atom.model cartn x ideal: 1.282
chem comp atom.model cartn y: -7.237
chem comp atom.model cartn y ideal: -0.003
chem comp atom.model cartn z: 9.725
chem comp atom.model cartn z ideal: 2.733
chem comp atom.pdb atom id: C1
chem comp atom.pdbx ordinal: 1
chem comp atom.stereo config: N
chem comp atom.type symbol: C

N1,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: N1
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: N1
chem comp atom.aromatic flag: yes
chem comp atom.bmrb code: N1
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.272
chem comp atom.model cartn x ideal: 0.625
chem comp atom.model cartn y: -6.678
chem comp atom.model cartn y ideal: -0.002
chem comp atom.model cartn z: 10.938
chem comp atom.model cartn z ideal: 1.423
chem comp atom.pdb atom id: N1
chem comp atom.pdbx ordinal: 2
chem comp atom.stereo config: N
chem comp atom.type symbol: N

C2,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: C2
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: C2
chem comp atom.aromatic flag: yes
chem comp atom.bmrb code: C2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.445
chem comp atom.model cartn x ideal: -0.717
chem comp atom.model cartn y: -7.515
chem comp atom.model cartn y ideal: 0.000
chem comp atom.model cartn z: 12.010
chem comp atom.model cartn z ideal: 1.356
chem comp atom.pdb atom id: C2
chem comp atom.pdbx ordinal: 3
chem comp atom.stereo config: N
chem comp atom.type symbol: C

O2,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: O2
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: O2
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: O2
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.242
chem comp atom.model cartn x ideal: -1.362
chem comp atom.model cartn y: -8.714
chem comp atom.model cartn y ideal: 0.000
chem comp atom.model cartn z: 11.809
chem comp atom.model cartn z ideal: 2.387
chem comp atom.pdb atom id: O2
chem comp atom.pdbx ordinal: 4
chem comp atom.stereo config: N
chem comp atom.type symbol: O

N3,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: N3
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: N3
chem comp atom.aromatic flag: yes
chem comp atom.bmrb code: N3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.828
chem comp atom.model cartn x ideal: -1.366
chem comp atom.model cartn y: -7.108
chem comp atom.model cartn y ideal: 0.000
chem comp atom.model cartn z: 13.263
chem comp atom.model cartn z ideal: 0.177
chem comp atom.pdb atom id: N3
chem comp atom.pdbx ordinal: 5
chem comp atom.stereo config: N
chem comp atom.type symbol: N

C3,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: C3
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: C3
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: C3
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.995
chem comp atom.model cartn x ideal: -2.831
chem comp atom.model cartn y: -7.973
chem comp atom.model cartn y ideal: 0.002
chem comp atom.model cartn z: 14.332
chem comp atom.model cartn z ideal: 0.147
chem comp atom.pdb atom id: C3
chem comp atom.pdbx ordinal: 6
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C4,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: C4
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: C4
chem comp atom.aromatic flag: yes
chem comp atom.bmrb code: C4
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.029
chem comp atom.model cartn x ideal: -0.650
chem comp atom.model cartn y: -5.762
chem comp atom.model cartn y ideal: 0.000
chem comp atom.model cartn z: 13.349
chem comp atom.model cartn z ideal: -1.009
chem comp atom.pdb atom id: C4
chem comp atom.pdbx ordinal: 7
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C5,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: C5
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: C5
chem comp atom.aromatic flag: yes
chem comp atom.bmrb code: C5
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.855
chem comp atom.model cartn x ideal: 0.737
chem comp atom.model cartn y: -4.938
chem comp atom.model cartn y ideal: -0.002
chem comp atom.model cartn z: 12.275
chem comp atom.model cartn z ideal: -0.955
chem comp atom.pdb atom id: C5
chem comp atom.pdbx ordinal: 8
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C6,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: C6
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: C6
chem comp atom.aromatic flag: yes
chem comp atom.bmrb code: C6
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.462
chem comp atom.model cartn x ideal: 1.376
chem comp atom.model cartn y: -5.335
chem comp atom.model cartn y ideal: 0.001
chem comp atom.model cartn z: 10.984
chem comp atom.model cartn z ideal: 0.303
chem comp atom.pdb atom id: C6
chem comp atom.pdbx ordinal: 9
chem comp atom.stereo config: N
chem comp atom.type symbol: C

O6,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: O6
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: O6
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: O6
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.291
chem comp atom.model cartn x ideal: 2.592
chem comp atom.model cartn y: -4.635
chem comp atom.model cartn y ideal: 0.005
chem comp atom.model cartn z: 9.987
chem comp atom.model cartn z ideal: 0.376
chem comp atom.pdb atom id: O6
chem comp atom.pdbx ordinal: 10
chem comp atom.stereo config: N
chem comp atom.type symbol: O

N7,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: N7
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: N7
chem comp atom.aromatic flag: yes
chem comp atom.bmrb code: N7
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.144
chem comp atom.model cartn x ideal: 1.175
chem comp atom.model cartn y: -3.659
chem comp atom.model cartn y ideal: -0.002
chem comp atom.model cartn z: 12.731
chem comp atom.model cartn z ideal: -2.264
chem comp atom.pdb atom id: N7
chem comp atom.pdbx ordinal: 11
chem comp atom.stereo config: N
chem comp atom.type symbol: N

C8,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: C8
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: C8
chem comp atom.aromatic flag: yes
chem comp atom.bmrb code: C8
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.471
chem comp atom.model cartn x ideal: 0.077
chem comp atom.model cartn y: -3.795
chem comp atom.model cartn y ideal: 0.000
chem comp atom.model cartn z: 14.038
chem comp atom.model cartn z ideal: -3.046
chem comp atom.pdb atom id: C8
chem comp atom.pdbx ordinal: 12
chem comp atom.stereo config: N
chem comp atom.type symbol: C

N9,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: N9
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: N9
chem comp atom.aromatic flag: yes
chem comp atom.bmrb code: N9
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.419
chem comp atom.model cartn x ideal: -0.996
chem comp atom.model cartn y: -5.027
chem comp atom.model cartn y ideal: 0.000
chem comp atom.model cartn z: 14.463
chem comp atom.model cartn z ideal: -2.299
chem comp atom.pdb atom id: N9
chem comp atom.pdbx ordinal: 13
chem comp atom.stereo config: N
chem comp atom.type symbol: N

H11,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: H11
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: 1H1
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H11
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -4.319
chem comp atom.model cartn x ideal: 0.984
chem comp atom.model cartn y: -6.504
chem comp atom.model cartn y ideal: -0.892
chem comp atom.model cartn z: 9.148
chem comp atom.model cartn z ideal: 3.288
chem comp atom.pdb atom id: H11
chem comp atom.pdbx ordinal: 14
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H12,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: H12
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: 2H1
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H12
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.762
chem comp atom.model cartn x ideal: 2.363
chem comp atom.model cartn y: -7.543
chem comp atom.model cartn y ideal: -0.004
chem comp atom.model cartn z: 9.163
chem comp atom.model cartn z ideal: 2.597
chem comp atom.pdb atom id: H12
chem comp atom.pdbx ordinal: 15
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H13,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: H13
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: 3H1
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H13
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -4.248
chem comp atom.model cartn x ideal: 0.987
chem comp atom.model cartn y: -8.107
chem comp atom.model cartn y ideal: 0.887
chem comp atom.model cartn z: 9.908
chem comp atom.model cartn z ideal: 3.288
chem comp atom.pdb atom id: H13
chem comp atom.pdbx ordinal: 16
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H31,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: H31
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: 1H3
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H31
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -5.027
chem comp atom.model cartn x ideal: -3.214
chem comp atom.model cartn y: -8.375
chem comp atom.model cartn y ideal: 0.002
chem comp atom.model cartn z: 14.628
chem comp atom.model cartn z ideal: 1.168
chem comp atom.pdb atom id: H31
chem comp atom.pdbx ordinal: 17
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H32,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: H32
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: 2H3
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H32
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.653
chem comp atom.model cartn x ideal: -3.182
chem comp atom.model cartn y: -8.791
chem comp atom.model cartn y ideal: 0.892
chem comp atom.model cartn z: 14.038
chem comp atom.model cartn z ideal: -0.373
chem comp atom.pdb atom id: H32
chem comp atom.pdbx ordinal: 18
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H33,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: H33
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: 3H3
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H33
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.437
chem comp atom.model cartn x ideal: -3.185
chem comp atom.model cartn y: -7.437
chem comp atom.model cartn y ideal: -0.887
chem comp atom.model cartn z: 15.172
chem comp atom.model cartn z ideal: -0.373
chem comp atom.pdb atom id: H33
chem comp atom.pdbx ordinal: 19
chem comp atom.stereo config: N
chem comp atom.type symbol: H

HN7,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: HN7
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: HN7
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: HN7
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.111
chem comp atom.model cartn x ideal: 2.097
chem comp atom.model cartn y: -2.825
chem comp atom.model cartn y ideal: -0.003
chem comp atom.model cartn z: 12.166
chem comp atom.model cartn z ideal: -2.564
chem comp atom.pdb atom id: HN7
chem comp atom.pdbx ordinal: 20
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H8,TEP,17180
type: chem comp atom
of datablock: info:bmrb/17180
reference to entry: entry
chem comp atom.atom id: H8
chem comp atom.comp id: TEP
chem comp atom.entry id: 17180
chem comp atom.align: 1
chem comp atom.alt atom id: H8
chem comp atom.aromatic flag: no
chem comp atom.bmrb code: H8
chem comp atom.charge: 0
chem comp atom.leaving atom flag: no
chem comp atom.model cartn x: -6.746
chem comp atom.model cartn x ideal: 0.084
chem comp atom.model cartn y: -2.954
chem comp atom.model cartn y ideal: -0.001
chem comp atom.model cartn z: 14.674
chem comp atom.model cartn z ideal: -4.126
chem comp atom.pdb atom id: H8
chem comp atom.pdbx ordinal: 21
chem comp atom.stereo config: N
chem comp atom.type symbol: H

TEP,17180,1
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 1
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: N1
chem comp bond.ordinal: 1
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,2
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 2
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H11
chem comp bond.ordinal: 2
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,3
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 3
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H12
chem comp bond.ordinal: 3
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,4
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 4
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H13
chem comp bond.ordinal: 4
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,5
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 5
chem comp bond.aromatic flag: yes
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C2
chem comp bond.ordinal: 5
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,6
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 6
chem comp bond.aromatic flag: yes
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C6
chem comp bond.ordinal: 6
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,7
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 7
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: O2
chem comp bond.ordinal: 7
chem comp bond.stereo config: N
chem comp bond.value order: DOUB

TEP,17180,8
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 8
chem comp bond.aromatic flag: yes
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: N3
chem comp bond.ordinal: 8
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,9
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 9
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N3
chem comp bond.atom id 2: C3
chem comp bond.ordinal: 9
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,10
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 10
chem comp bond.aromatic flag: yes
chem comp bond.atom id 1: N3
chem comp bond.atom id 2: C4
chem comp bond.ordinal: 10
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,11
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 11
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H31
chem comp bond.ordinal: 11
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,12
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 12
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H32
chem comp bond.ordinal: 12
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,13
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 13
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H33
chem comp bond.ordinal: 13
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,14
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 14
chem comp bond.aromatic flag: yes
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C5
chem comp bond.ordinal: 14
chem comp bond.stereo config: N
chem comp bond.value order: DOUB

TEP,17180,15
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 15
chem comp bond.aromatic flag: yes
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: N9
chem comp bond.ordinal: 15
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,16
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 16
chem comp bond.aromatic flag: yes
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C6
chem comp bond.ordinal: 16
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,17
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 17
chem comp bond.aromatic flag: yes
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: N7
chem comp bond.ordinal: 17
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,18
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 18
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: O6
chem comp bond.ordinal: 18
chem comp bond.stereo config: N
chem comp bond.value order: DOUB

TEP,17180,19
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 19
chem comp bond.aromatic flag: yes
chem comp bond.atom id 1: N7
chem comp bond.atom id 2: C8
chem comp bond.ordinal: 19
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,20
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 20
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N7
chem comp bond.atom id 2: HN7
chem comp bond.ordinal: 20
chem comp bond.stereo config: N
chem comp bond.value order: SING

TEP,17180,21
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 21
chem comp bond.aromatic flag: yes
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: N9
chem comp bond.ordinal: 21
chem comp bond.stereo config: N
chem comp bond.value order: DOUB

TEP,17180,22
type: chem comp bond
of datablock: info:bmrb/17180
chem comp bond.comp id: TEP
chem comp bond.entry id: 17180
chem comp bond.id: 22
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H8
chem comp bond.ordinal: 22
chem comp bond.stereo config: N
chem comp bond.value order: SING

http://bmrbpub.pdbj.org/rdf/bmr17180/chem_comp_descriptor/TEP,CN1C(%3DO)N(C)c2nc%5BnH%5Dc2C1%3DO,17180,CACTVS,3.341,SMILES
type: chem comp descriptor
of datablock: info:bmrb/17180
chem comp descriptor.comp id: TEP
chem comp descriptor.descriptor: CN1C(=O)N(C)c2nc[nH]c2C1=O
chem comp descriptor.entry id: 17180
chem comp descriptor.program: CACTVS
chem comp descriptor.program version: 3.341
chem comp descriptor.type: SMILES

http://bmrbpub.pdbj.org/rdf/bmr17180/chem_comp_descriptor/TEP,CN1C(%3DO)N(C)c2nc%5BnH%5Dc2C1%3DO,17180,CACTVS,3.341,SMILES_CANONICAL
type: chem comp descriptor
of datablock: info:bmrb/17180
chem comp descriptor.comp id: TEP
chem comp descriptor.descriptor: CN1C(=O)N(C)c2nc[nH]c2C1=O
chem comp descriptor.entry id: 17180
chem comp descriptor.program: CACTVS
chem comp descriptor.program version: 3.341
chem comp descriptor.type: SMILES_CANONICAL

http://bmrbpub.pdbj.org/rdf/bmr17180/chem_comp_descriptor/TEP,CN1c2c(%5BnH%5Dcn2)C(%3DO)N(C1%3DO)C,17180,OECHEM,1.5.0,SMILES
type: chem comp descriptor
of datablock: info:bmrb/17180
chem comp descriptor.comp id: TEP
chem comp descriptor.descriptor: CN1c2c([nH]cn2)C(=O)N(C1=O)C
chem comp descriptor.entry id: 17180
chem comp descriptor.program: OECHEM
chem comp descriptor.program version: 1.5.0
chem comp descriptor.type: SMILES

http://bmrbpub.pdbj.org/rdf/bmr17180/chem_comp_descriptor/TEP,CN1c2c(%5BnH%5Dcn2)C(%3DO)N(C1%3DO)C,17180,OECHEM,1.5.0,SMILES_CANONICAL
type: chem comp descriptor
of datablock: info:bmrb/17180
chem comp descriptor.comp id: TEP
chem comp descriptor.descriptor: CN1c2c([nH]cn2)C(=O)N(C1=O)C
chem comp descriptor.entry id: 17180
chem comp descriptor.program: OECHEM
chem comp descriptor.program version: 1.5.0
chem comp descriptor.type: SMILES_CANONICAL

http://bmrbpub.pdbj.org/rdf/bmr17180/chem_comp_descriptor/TEP,InChI%3D1S%2FC7H8N4O2%2Fc1-10-5-4(8-3-9-5)6(12)11(2)7(10)13%2Fh3H,1-2H3,17180,na,1.03,INCHI
type: chem comp descriptor
of datablock: info:bmrb/17180
chem comp descriptor.comp id: TEP
chem comp descriptor.descriptor: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
chem comp descriptor.entry id: 17180
chem comp descriptor.program: na
chem comp descriptor.program version: 1.03
chem comp descriptor.type: INCHI

http://bmrbpub.pdbj.org/rdf/bmr17180/chem_comp_descriptor/TEP,O%3DC2N(c1ncnc1C(%3DO)N2C)C,17180,ACD,10.04,SMILES
type: chem comp descriptor
of datablock: info:bmrb/17180
chem comp descriptor.comp id: TEP
chem comp descriptor.descriptor: O=C2N(c1ncnc1C(=O)N2C)C
chem comp descriptor.entry id: 17180
chem comp descriptor.program: ACD
chem comp descriptor.program version: 10.04
chem comp descriptor.type: SMILES

TEP,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,17180,na,1.03,INCHI
type: chem comp descriptor
of datablock: info:bmrb/17180
chem comp descriptor.comp id: TEP
chem comp descriptor.descriptor: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
chem comp descriptor.entry id: 17180
chem comp descriptor.program: na
chem comp descriptor.program version: 1.03
chem comp descriptor.type: INCHI

TEP,17180,1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione,ACD,10.04,systematic name
type: chem comp identifier
of datablock: info:bmrb/17180
chem comp identifier.comp id: TEP
chem comp identifier.entry id: 17180
chem comp identifier.identifier: 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
chem comp identifier.program: ACD
chem comp identifier.program version: 10.04
chem comp identifier.type: systematic name

TEP,17180,1,3-dimethyl-7H-purine-2,6-dione,OECHEM,1.5.0,systematic name
type: chem comp identifier
of datablock: info:bmrb/17180
chem comp identifier.comp id: TEP
chem comp identifier.entry id: 17180
chem comp identifier.identifier: 1,3-dimethyl-7H-purine-2,6-dione
chem comp identifier.program: OECHEM
chem comp identifier.program version: 1.5.0
chem comp identifier.type: systematic name

17180,1
type: citation
of datablock: info:bmrb/17180
reference to entry: entry
citation.entry id: 17180
citation.id: 1
citation.class: entry citation
citation.doi: 10.1016/j.jpba.2009.09.004
citation.journal abbrev: J. Pharm. Biomed. Anal.
citation.journal issn: 0731-7085
citation.journal issue: 3
citation.journal name full: Journal of pharmaceutical and biomedical analysis
citation.journal volume: 52
citation.page first: 384
citation.page last: 390
citation.pubmed id: 19800191
citation.sf category: citations
citation.sf framecode: entry_citation
citation.status: published
citation.title: The influence of dietary habits and pathological conditions on the binding of theophylline to serum albumin.
citation.type: journal
citation.year: 2010

info:doi/10.1016/j.jpba.2009.09.004

doi:10.1016/j.jpba.2009.09.004

urn:ISSN:0731-7085

issn:0731-7085

info:pmid/19800191

pubmed:19800191

1,17180,1
type: citation author
of datablock: info:bmrb/17180
citation author.citation id: 1
citation author.entry id: 17180
citation author.ordinal: 1
citation author.family name: Bojko
citation author.given name: B.
citation author.pdbx name: Bojko, B.

1,17180,2
type: citation author
of datablock: info:bmrb/17180
citation author.citation id: 1
citation author.entry id: 17180
citation author.ordinal: 2
citation author.family name: Sulkowska
citation author.given name: A.
citation author.pdbx name: Sulkowska, A.

1,17180,3
type: citation author
of datablock: info:bmrb/17180
citation author.citation id: 1
citation author.entry id: 17180
citation author.ordinal: 3
citation author.family name: Maciazek-Jurczyk
citation author.given name: M.
citation author.pdbx name: Maciazek-Jurczyk, M.

1,17180,4
type: citation author
of datablock: info:bmrb/17180
citation author.citation id: 1
citation author.entry id: 17180
citation author.ordinal: 4
citation author.family name: Rownicka
citation author.given name: J.
citation author.pdbx name: Rownicka, J.

1,17180,5
type: citation author
of datablock: info:bmrb/17180
citation author.citation id: 1
citation author.entry id: 17180
citation author.ordinal: 5
citation author.family name: Sulkowski
citation author.given name: W.
citation author.middle initials: W.
citation author.pdbx name: Sulkowski, W.W.

17180,1
type: entity
of datablock: info:bmrb/17180
reference to entry: entry
entity.entry id: 17180
entity.id: 1
entity.ambiguous chem comp sites: no
entity.ambiguous conformational states: no
entity.formula weight: 69365.89
entity.name: HSA
entity.nstd chirality: no
entity.nstd linkage: no
entity.nstd monomer: no
entity.number of monomers: 609
entity.paramagnetic: no
entity.parent entity id: 0
entity.polymer seq one letter code: MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALGL
entity.polymer seq one letter code can: MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALGL
entity.polymer type: polypeptide(L)
entity.sf category: entity
entity.sf framecode: HSA
entity.thiol state: not reported
entity.type: polymer

17180,2
type: entity
of datablock: info:bmrb/17180
reference to entry: entry
entity.entry id: 17180
entity.id: 2
entity.bmrb code: TEP
entity.formula weight: 180.164
entity.name: THEOPHYLLINE
entity.nonpolymer comp id: TEP
entity.nonpolymer comp label: chem_comp_TEP
entity.number of nonpolymer components: 1
entity.parent entity id: 0
entity.polymer seq one letter code can: (TEP)
entity.sf category: entity
entity.sf framecode: entity_TEP
entity.type: non-polymer

1,17180,1
type: entity assembly
of datablock: info:bmrb/17180
entity assembly.assembly id: 1
entity assembly.entry id: 17180
entity assembly.id: 1
entity assembly.asym id: A
entity assembly.chemical exchange state: no
entity assembly.conformational isomer: no
entity assembly.entity assembly name: HSA
entity assembly.entity id: 1
entity assembly.entity label: HSA
entity assembly.experimental data reported: yes
entity assembly.physical state: native

1,17180,2
type: entity assembly
of datablock: info:bmrb/17180
entity assembly.assembly id: 1
entity assembly.entry id: 17180
entity assembly.id: 2
entity assembly.asym id: B
entity assembly.chemical exchange state: no
entity assembly.conformational isomer: no
entity assembly.entity assembly name: TEP
entity assembly.entity id: 2
entity assembly.entity label: entity_TEP
entity assembly.experimental data reported: yes
entity assembly.physical state: native

2,17180,1
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 1
entity atom list.atom id: C1
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,2
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 2
entity atom list.atom id: C2
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,3
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 3
entity atom list.atom id: C3
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,4
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 4
entity atom list.atom id: C4
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,5
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 5
entity atom list.atom id: C5
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,6
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 6
entity atom list.atom id: C6
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,7
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 7
entity atom list.atom id: C8
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,8
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 8
entity atom list.atom id: H11
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,9
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 9
entity atom list.atom id: H12
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,10
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 10
entity atom list.atom id: H13
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,11
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 11
entity atom list.atom id: H31
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,12
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 12
entity atom list.atom id: H32
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,13
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 13
entity atom list.atom id: H33
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,14
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 14
entity atom list.atom id: H8
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,15
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 15
entity atom list.atom id: HN7
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,16
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 16
entity atom list.atom id: N1
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,17
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 17
entity atom list.atom id: N3
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,18
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 18
entity atom list.atom id: N7
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,19
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 19
entity atom list.atom id: N9
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,20
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 20
entity atom list.atom id: O2
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,21
type: entity atom list
of datablock: info:bmrb/17180
entity atom list.entity id: 2
entity atom list.entry id: 17180
entity atom list.id: 21
entity atom list.atom id: O6
entity atom list.comp id: TEP
entity atom list.comp index id: 1
entity atom list.sf id: 62902

2,17180,THEOPHYLLINE,BMRB
type: entity common name
of datablock: info:bmrb/17180
entity common name.entity id: 2
entity common name.entry id: 17180
entity common name.name: THEOPHYLLINE
entity common name.type: BMRB

1,17180,1
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 1
entity comp index.comp id: MET

1,17180,2
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 2
entity comp index.comp id: LYS

1,17180,3
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 3
entity comp index.comp id: TRP

1,17180,4
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 4
entity comp index.comp id: VAL

1,17180,5
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 5
entity comp index.comp id: THR

1,17180,6
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 6
entity comp index.comp id: PHE

1,17180,7
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 7
entity comp index.comp id: ILE

1,17180,8
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 8
entity comp index.comp id: SER

1,17180,9
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 9
entity comp index.comp id: LEU

1,17180,10
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 10
entity comp index.comp id: LEU

1,17180,11
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 11
entity comp index.comp id: PHE

1,17180,12
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 12
entity comp index.comp id: LEU

1,17180,13
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 13
entity comp index.comp id: PHE

1,17180,14
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 14
entity comp index.comp id: SER

1,17180,15
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 15
entity comp index.comp id: SER

1,17180,16
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 16
entity comp index.comp id: ALA

1,17180,17
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 17
entity comp index.comp id: TYR

1,17180,18
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 18
entity comp index.comp id: SER

1,17180,19
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 19
entity comp index.comp id: ARG

1,17180,20
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 20
entity comp index.comp id: GLY

1,17180,21
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 21
entity comp index.comp id: VAL

1,17180,22
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 22
entity comp index.comp id: PHE

1,17180,23
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 23
entity comp index.comp id: ARG

1,17180,24
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 24
entity comp index.comp id: ARG

1,17180,25
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 25
entity comp index.comp id: ASP

1,17180,26
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 26
entity comp index.comp id: ALA

1,17180,27
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 27
entity comp index.comp id: HIS

1,17180,28
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 28
entity comp index.comp id: LYS

1,17180,29
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 29
entity comp index.comp id: SER

1,17180,30
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 30
entity comp index.comp id: GLU

1,17180,31
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 31
entity comp index.comp id: VAL

1,17180,32
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 32
entity comp index.comp id: ALA

1,17180,33
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 33
entity comp index.comp id: HIS

1,17180,34
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 34
entity comp index.comp id: ARG

1,17180,35
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 35
entity comp index.comp id: PHE

1,17180,36
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 36
entity comp index.comp id: LYS

1,17180,37
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 37
entity comp index.comp id: ASP

1,17180,38
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 38
entity comp index.comp id: LEU

1,17180,39
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 39
entity comp index.comp id: GLY

1,17180,40
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 40
entity comp index.comp id: GLU

1,17180,41
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 41
entity comp index.comp id: GLU

1,17180,42
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 42
entity comp index.comp id: ASN

1,17180,43
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 43
entity comp index.comp id: PHE

1,17180,44
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 44
entity comp index.comp id: LYS

1,17180,45
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 45
entity comp index.comp id: ALA

1,17180,46
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 46
entity comp index.comp id: LEU

1,17180,47
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 47
entity comp index.comp id: VAL

1,17180,48
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 48
entity comp index.comp id: LEU

1,17180,49
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 49
entity comp index.comp id: ILE

1,17180,50
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 50
entity comp index.comp id: ALA

1,17180,51
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 51
entity comp index.comp id: PHE

1,17180,52
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 52
entity comp index.comp id: ALA

1,17180,53
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 53
entity comp index.comp id: GLN

1,17180,54
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 54
entity comp index.comp id: TYR

1,17180,55
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 55
entity comp index.comp id: LEU

1,17180,56
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 56
entity comp index.comp id: GLN

1,17180,57
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 57
entity comp index.comp id: GLN

1,17180,58
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 58
entity comp index.comp id: CYS

1,17180,59
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 59
entity comp index.comp id: PRO

1,17180,60
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 60
entity comp index.comp id: PHE

1,17180,61
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 61
entity comp index.comp id: GLU

1,17180,62
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 62
entity comp index.comp id: ASP

1,17180,63
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 63
entity comp index.comp id: HIS

1,17180,64
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 64
entity comp index.comp id: VAL

1,17180,65
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 65
entity comp index.comp id: LYS

1,17180,66
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 66
entity comp index.comp id: LEU

1,17180,67
type: entity comp index
of datablock: info:bmrb/17180
entity comp index.entity id: 1
entity comp index.entry id: 17180
entity comp index.id: 67
entity comp index.comp id: VAL

1,17180,68
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info:ddbj-embl-genbank/AAA98797

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http://bmrbpub.pdbj.org/rdf/bmr17180/entry/17180
type: entry
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entry.id: 17180
entry.accession date: 2010-09-09Z
entry.experimental method: NMR
entry.experimental method subtype: solution
entry.last release date: 2015-07-23Z
entry.nmr star version: 3.1.2.6
entry.original nmr star version: 3.0.9.13
entry.original release date: 2015-07-23Z
entry.origination: author
entry.sf category: entry_information
entry.sf framecode: entry_information
entry.submission date: 2010-09-09Z
entry.title: The influence of dietary habits and pathological conditions on the binding of theophylline to serum albumin
entry.type: macromolecule
entry.version type: original

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17180,1,6
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of datablock: info:bmrb/17180
experiment.entry id: 17180
experiment.experiment list id: 1
experiment.id: 6
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 1H NMR
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: spectrometer_1
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: no
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 6
experiment.sample label: sample_6
experiment.sample state: isotropic

17180,1
type: experiment list
of datablock: info:bmrb/17180
reference to entry: entry
experiment list.entry id: 17180
experiment list.id: 1
experiment list.sf category: experiment_list
experiment list.sf framecode: experiment_list

17180,1
type: nmr spectrometer
of datablock: info:bmrb/17180
reference to entry: entry
nmr spectrometer.entry id: 17180
nmr spectrometer.id: 1
nmr spectrometer.field strength: 400
nmr spectrometer.manufacturer: Bruker
nmr spectrometer.model: Avance
nmr spectrometer.sf category: NMR_spectrometer
nmr spectrometer.sf framecode: spectrometer_1

17180,1
type: nmr spectrometer list
of datablock: info:bmrb/17180
reference to entry: entry
nmr spectrometer list.entry id: 17180
nmr spectrometer list.id: 1
nmr spectrometer list.sf category: NMR_spectrometer_list
nmr spectrometer list.sf framecode: NMR_spectrometer_list

17180,1,spectrometer 1,1
type: nmr spectrometer view
of datablock: info:bmrb/17180
nmr spectrometer view.entry id: 17180
nmr spectrometer view.id: 1
nmr spectrometer view.name: spectrometer_1
nmr spectrometer view.nmr spectrometer list id: 1
nmr spectrometer view.citation id: 0
nmr spectrometer view.field strength: 400
nmr spectrometer view.manufacturer: Bruker
nmr spectrometer view.model: Avance

17180,1
type: release
of datablock: info:bmrb/17180
reference to entry: entry
release.entry id: 17180
release.release number: 1
release.author: BMRB
release.date: 2015-07-23Z
release.type: original

17180,1
type: sample
of datablock: info:bmrb/17180
reference to entry: entry
sample.entry id: 17180
sample.id: 1
sample.crystal grow method cit id: 0
sample.crystal grow seeding cit id: 0
sample.sf category: sample
sample.sf framecode: sample_1
sample.solvent system: 100% D2O
sample.type: solution

17180,2
type: sample
of datablock: info:bmrb/17180
reference to entry: entry
sample.entry id: 17180
sample.id: 2
sample.crystal grow method cit id: 0
sample.crystal grow seeding cit id: 0
sample.details: total concentration was 0.01 M to obtain a molar ratio of [FA]/[HSA] 4:1; FAs were titrated into solution
sample.sf category: sample
sample.sf framecode: sample_2
sample.solvent system: 100% D2O
sample.type: solution

17180,3
type: sample
of datablock: info:bmrb/17180
reference to entry: entry
sample.entry id: 17180
sample.id: 3
sample.crystal grow method cit id: 0
sample.crystal grow seeding cit id: 0
sample.details: total concentration was 0.01 M to obtain a molar ratio of [FA]/[HSA] 4:1; FAs were titrated into solution
sample.sf category: sample
sample.sf framecode: sample_3
sample.solvent system: 100% D2O
sample.type: solution

17180,4
type: sample
of datablock: info:bmrb/17180
reference to entry: entry
sample.entry id: 17180
sample.id: 4
sample.crystal grow method cit id: 0
sample.crystal grow seeding cit id: 0
sample.details: total concentration was 0.01 M to obtain a molar ratio of [FA]/[HSA] 4:1; FAs were titrated into solution
sample.sf category: sample
sample.sf framecode: sample_4
sample.solvent system: 100% D2O
sample.type: solution

17180,5
type: sample
of datablock: info:bmrb/17180
reference to entry: entry
sample.entry id: 17180
sample.id: 5
sample.crystal grow method cit id: 0
sample.crystal grow seeding cit id: 0
sample.details: total concentration was 0.01 M to obtain a molar ratio of [FA]/[HSA] 4:1; FAs were titrated into solution
sample.sf category: sample
sample.sf framecode: sample_5
sample.solvent system: 100% D2O
sample.type: solution

17180,6
type: sample
of datablock: info:bmrb/17180
reference to entry: entry
sample.entry id: 17180
sample.id: 6
sample.crystal grow method cit id: 0
sample.crystal grow seeding cit id: 0
sample.details: total concentration was 0.01 M to obtain a molar ratio of [FA]/[HSA] 4:1; FAs were titrated into solution
sample.sf category: sample
sample.sf framecode: sample_6
sample.solvent system: 100% D2O
sample.type: solution

17180,1,1
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 1
sample component.sample id: 1
sample component.assembly id: 1
sample component.concentration val: 0.05
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: sodium phosphate buffer

17180,2,1
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 2
sample component.sample id: 1
sample component.assembly id: 1
sample component.concentration val: 0.002
sample component.concentration val units: M
sample component.entity id: 2
sample component.entity label: entity_TEP
sample component.isotopic labeling: natural abundance
sample component.mol common name: TEP

17180,3,1
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 3
sample component.sample id: 1
sample component.assembly id: 1
sample component.concentration val: 0.00025
sample component.concentration val units: M
sample component.entity id: 1
sample component.entity label: HSA
sample component.isotopic labeling: natural abundance
sample component.mol common name: HSA

17180,4,1
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 4
sample component.sample id: 1
sample component.assembly id: 1
sample component.concentration val: 100
sample component.concentration val units: %
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: D2O

17180,5,2
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 5
sample component.sample id: 2
sample component.assembly id: 1
sample component.concentration val: 0.05
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: sodium phosphate buffer

17180,6,2
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 6
sample component.sample id: 2
sample component.assembly id: 1
sample component.concentration val: 0.002
sample component.concentration val units: M
sample component.entity id: 2
sample component.entity label: entity_TEP
sample component.isotopic labeling: natural abundance
sample component.mol common name: TEP

17180,7,2
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 7
sample component.sample id: 2
sample component.assembly id: 1
sample component.concentration val: 0.00025
sample component.concentration val units: M
sample component.entity id: 1
sample component.entity label: HSA
sample component.isotopic labeling: natural abundance
sample component.mol common name: HSA

17180,8,2
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 8
sample component.sample id: 2
sample component.assembly id: 1
sample component.concentration val: 0.01
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: NaOD

17180,9,2
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 9
sample component.sample id: 2
sample component.assembly id: 1
sample component.concentration val: 0.1
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: HCl

17180,10,2
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 10
sample component.sample id: 2
sample component.assembly id: 1
sample component.concentration val max: 2.40
sample component.concentration val min: 0
sample component.concentration val units: mM
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: FAphys

17180,11,2
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 11
sample component.sample id: 2
sample component.assembly id: 1
sample component.concentration val: 100
sample component.concentration val units: %
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: D2O

17180,12,3
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 12
sample component.sample id: 3
sample component.assembly id: 1
sample component.concentration val: 0.05
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: sodium phosphate buffer

17180,13,3
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 13
sample component.sample id: 3
sample component.assembly id: 1
sample component.concentration val: 0.002
sample component.concentration val units: M
sample component.entity id: 2
sample component.entity label: entity_TEP
sample component.isotopic labeling: natural abundance
sample component.mol common name: TEP

17180,14,3
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 14
sample component.sample id: 3
sample component.assembly id: 1
sample component.concentration val: 0.00025
sample component.concentration val units: M
sample component.entity id: 1
sample component.entity label: HSA
sample component.isotopic labeling: natural abundance
sample component.mol common name: HSA

17180,15,3
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 15
sample component.sample id: 3
sample component.assembly id: 1
sample component.concentration val: 0.01
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: NaOD

17180,16,3
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 16
sample component.sample id: 3
sample component.assembly id: 1
sample component.concentration val: 0.1
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: HCl

17180,17,3
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 17
sample component.sample id: 3
sample component.assembly id: 1
sample component.concentration val max: 2.40
sample component.concentration val min: 0
sample component.concentration val units: mM
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: FA4s

17180,18,3
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 18
sample component.sample id: 3
sample component.assembly id: 1
sample component.concentration val: 100
sample component.concentration val units: %
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: D2O

17180,19,4
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 19
sample component.sample id: 4
sample component.assembly id: 1
sample component.concentration val: 0.05
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: sodium phosphate buffer

17180,20,4
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 20
sample component.sample id: 4
sample component.assembly id: 1
sample component.concentration val: 0.002
sample component.concentration val units: M
sample component.entity id: 2
sample component.entity label: entity_TEP
sample component.isotopic labeling: natural abundance
sample component.mol common name: TEP

17180,21,4
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 21
sample component.sample id: 4
sample component.assembly id: 1
sample component.concentration val: 0.00025
sample component.concentration val units: M
sample component.entity id: 1
sample component.entity label: HSA
sample component.isotopic labeling: natural abundance
sample component.mol common name: HSA

17180,22,4
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 22
sample component.sample id: 4
sample component.assembly id: 1
sample component.concentration val: 0.01
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: NaOD

17180,23,4
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 23
sample component.sample id: 4
sample component.assembly id: 1
sample component.concentration val: 0.1
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: HCl

17180,24,4
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 24
sample component.sample id: 4
sample component.assembly id: 1
sample component.concentration val max: 2.40
sample component.concentration val min: 0
sample component.concentration val units: mM
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: FA8s

17180,25,4
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 25
sample component.sample id: 4
sample component.assembly id: 1
sample component.concentration val: 100
sample component.concentration val units: %
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: D2O

17180,26,5
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 26
sample component.sample id: 5
sample component.assembly id: 1
sample component.concentration val: 0.05
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: sodium phosphate buffer

17180,27,5
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 27
sample component.sample id: 5
sample component.assembly id: 1
sample component.concentration val: 0.002
sample component.concentration val units: M
sample component.entity id: 2
sample component.entity label: entity_TEP
sample component.isotopic labeling: natural abundance
sample component.mol common name: TEP

17180,28,5
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 28
sample component.sample id: 5
sample component.assembly id: 1
sample component.concentration val: 0.00025
sample component.concentration val units: M
sample component.entity id: 1
sample component.entity label: HSA
sample component.isotopic labeling: natural abundance
sample component.mol common name: HSA

17180,29,5
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 29
sample component.sample id: 5
sample component.assembly id: 1
sample component.concentration val: 0.01
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: NaOD

17180,30,5
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 30
sample component.sample id: 5
sample component.assembly id: 1
sample component.concentration val: 0.1
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: HCl

17180,31,5
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 31
sample component.sample id: 5
sample component.assembly id: 1
sample component.concentration val max: 2.40
sample component.concentration val min: 0
sample component.concentration val units: mM
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: FA4us

17180,32,5
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 32
sample component.sample id: 5
sample component.assembly id: 1
sample component.concentration val: 100
sample component.concentration val units: %
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: D2O

17180,33,6
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 33
sample component.sample id: 6
sample component.assembly id: 1
sample component.concentration val: 0.05
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: sodium phosphate buffer

17180,34,6
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 34
sample component.sample id: 6
sample component.assembly id: 1
sample component.concentration val: 0.002
sample component.concentration val units: M
sample component.entity id: 2
sample component.entity label: entity_TEP
sample component.isotopic labeling: natural abundance
sample component.mol common name: TEP

17180,35,6
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 35
sample component.sample id: 6
sample component.assembly id: 1
sample component.concentration val: 0.00025
sample component.concentration val units: M
sample component.entity id: 1
sample component.entity label: HSA
sample component.isotopic labeling: natural abundance
sample component.mol common name: HSA

17180,36,6
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 36
sample component.sample id: 6
sample component.assembly id: 1
sample component.concentration val: 0.01
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: NaOD

17180,37,6
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 37
sample component.sample id: 6
sample component.assembly id: 1
sample component.concentration val: 0.1
sample component.concentration val units: M
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: HCl

17180,38,6
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 38
sample component.sample id: 6
sample component.assembly id: 1
sample component.concentration val max: 2.40
sample component.concentration val min: 0
sample component.concentration val units: mM
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: FA8us

17180,39,6
type: sample component
of datablock: info:bmrb/17180
sample component.entry id: 17180
sample component.id: 39
sample component.sample id: 6
sample component.assembly id: 1
sample component.concentration val: 100
sample component.concentration val units: %
sample component.entity id: 0
sample component.isotopic labeling: natural abundance
sample component.mol common name: D2O

17180,1
type: sample condition list
of datablock: info:bmrb/17180
reference to entry: entry
sample condition list.entry id: 17180
sample condition list.id: 1
sample condition list.sf category: sample_conditions
sample condition list.sf framecode: sample_conditions_1

17180,1,pH
type: sample condition variable
of datablock: info:bmrb/17180
sample condition variable.entry id: 17180
sample condition variable.sample condition list id: 1
sample condition variable.type: pH
sample condition variable.val: 7.47
sample condition variable.val err: 0.1
sample condition variable.val units: pH

17180,1,pressure
type: sample condition variable
of datablock: info:bmrb/17180
sample condition variable.entry id: 17180
sample condition variable.sample condition list id: 1
sample condition variable.type: pressure
sample condition variable.val: 1
sample condition variable.val units: atm

17180,1,temperature
type: sample condition variable
of datablock: info:bmrb/17180
sample condition variable.entry id: 17180
sample condition variable.sample condition list id: 1
sample condition variable.type: temperature
sample condition variable.val: 310
sample condition variable.val units: K

17180,1
type: software
of datablock: info:bmrb/17180
reference to entry: entry
software.entry id: 17180
software.id: 1
software.name: ACDHNMR_Predictor
software.sf category: software
software.sf framecode: ACDHNMR_Predictor
software.version: 7.07

17180,1,chemical shift assignment
type: task
of datablock: info:bmrb/17180
task.entry id: 17180
task.software id: 1
task.task: chemical shift assignment

17180,na,1
type: vendor
of datablock: info:bmrb/17180
vendor.entry id: 17180
vendor.name: na
vendor.software id: 1