Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

L-threitol

Simulation outputs:

InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01341
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
Note 1 None

Sample description:

Compound Type Concentration
l-(-) threitol Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

9 10 13 14 12 11
9 3.608 -12.877 7.934 0 0 0
10 0 3.68 4.534 0 0 0
13 0 0 3.701 6.627 0 0
14 0 0 0 3.701 4.534 7.934
12 0 0 0 0 3.68 -12.877
11 0 0 0 0 0 3.608

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
3.57596 0.108316 standard
3.58599 0.10837 standard
3.59719 0.234861 standard
3.60911 0.351293 standard
3.62639 0.399207 standard
3.64039 0.129124 standard
3.64735 0.0752403 standard
3.66157 0.464976 standard
3.67094 0.691982 standard
3.69645 1.00001 standard
3.6632 1.0 standard
3.6631 1.0 standard
3.44379 0.00761112 standard
3.522 0.026061 standard
3.66234 1.0 standard
3.77398 0.0463261 standard
3.46254 0.00883712 standard
3.53881 0.0305961 standard
3.6618 1.00001 standard
3.76307 0.0587441 standard
3.47861 0.0103931 standard
3.66111 1.00001 standard
3.75415 0.0746132 standard
3.53673 0.0537707 standard
3.54701 0.050375 standard
3.5815 0.143087 standard
3.60055 0.233498 standard
3.60846 0.209442 standard
3.6473 0.898028 standard
3.66562 1.0 standard
3.68801 0.577931 standard
3.71324 0.450454 standard
3.5633 0.11437 standard
3.5922 0.252567 standard
3.60738 0.39567 standard
3.63515 0.543604 standard
3.65699 0.649689 standard
3.6694 1.0 standard
3.69024 0.664457 standard
3.70139 0.954228 standard
3.57596 0.108342 standard
3.58587 0.108299 standard
3.59719 0.234885 standard
3.60911 0.351356 standard
3.62639 0.399336 standard
3.64039 0.129234 standard
3.64735 0.0753282 standard
3.66156 0.464895 standard
3.67094 0.691109 standard
3.69645 1.00001 standard
3.58297 0.109039 standard
3.58897 0.111493 standard
3.59992 0.224874 standard
3.60969 0.314865 standard
3.62437 0.356005 standard
3.66466 0.403664 standard
3.6723 0.567713 standard
3.68161 0.139157 standard
3.6951 1.00002 standard
3.70644 0.309039 standard
3.72322 0.0435193 standard
3.58818 0.122134 standard
3.59246 0.159716 standard
3.60158 0.281136 standard
3.60992 0.364699 standard
3.62224 0.406787 standard
3.63122 0.0888341 standard
3.66687 0.456873 standard
3.67336 0.612278 standard
3.69413 1.00012 standard
3.70166 0.428421 standard
3.70525 0.349957 standard
3.70757 0.359395 standard
3.59414 0.264743 standard
3.5973 0.21243 standard
3.60265 0.419142 standard
3.60999 0.517594 standard
3.62061 0.577226 standard
3.62909 0.0934943 standard
3.66852 0.637408 standard
3.67411 0.830259 standard
3.68159 0.141343 standard
3.6904 0.819149 standard
3.69272 1.00004 standard
3.69624 0.894052 standard
3.70169 0.592182 standard
3.70442 0.554431 standard
3.7068 0.470497 standard
3.59405 0.324449 standard
3.59807 0.24752 standard
3.60306 0.494445 standard
3.60991 0.601859 standard
3.6199 0.653726 standard
3.62824 0.0893908 standard
3.66921 0.731807 standard
3.67442 0.947963 standard
3.68156 0.159227 standard
3.69007 1.00023 standard
3.69121 0.994827 standard
3.69417 0.825376 standard
3.69653 0.947728 standard
3.70172 0.704223 standard
3.70359 0.662821 standard
3.70658 0.545366 standard
3.58931 0.0916996 standard
3.59461 0.334705 standard
3.5989 0.237633 standard
3.60344 0.47991 standard
3.60982 0.581469 standard
3.61924 0.620602 standard
3.62715 0.0692471 standard
3.66981 0.692242 standard
3.67472 0.889496 standard
3.6814 0.150097 standard
3.69022 1.0 standard
3.69687 0.852584 standard
3.70176 0.703102 standard
3.70628 0.531804 standard
3.71382 0.103666 standard
3.59115 0.0917923 standard
3.59592 0.432113 standard
3.59993 0.283243 standard
3.60404 0.570555 standard
3.60964 0.680193 standard
3.61365 0.399313 standard
3.6181 0.710439 standard
3.67083 0.796564 standard
3.6752 1.00076 standard
3.68961 0.988941 standard
3.69522 0.718653 standard
3.69732 0.913504 standard
3.70167 0.835763 standard
3.70596 0.641262 standard
3.71286 0.123133 standard
3.59203 0.0874602 standard
3.59649 0.446438 standard
3.60043 0.289094 standard
3.60426 0.582607 standard
3.6096 0.692694 standard
3.61336 0.404195 standard
3.6176 0.710098 standard
3.67129 0.804502 standard
3.6754 1.00055 standard
3.68511 0.45101 standard
3.68894 0.873206 standard
3.69755 0.903444 standard
3.70158 0.841755 standard
3.7057 0.663176 standard
3.71241 0.125502 standard
3.59293 0.087302 standard
3.59703 0.457211 standard
3.60071 0.292653 standard
3.60446 0.589425 standard
3.60951 0.691142 standard
3.6132 0.404134 standard
3.61712 0.718998 standard
3.6208 0.156997 standard
3.67168 0.800651 standard
3.67557 1.00036 standard
3.68475 0.471762 standard
3.68839 0.83684 standard
3.69131 0.438373 standard
3.6978 0.902212 standard
3.70163 0.865553 standard
3.70553 0.67513 standard
3.71181 0.126751 standard
3.59441 0.091152 standard
3.59799 0.479693 standard
3.60148 0.301933 standard
3.60485 0.603309 standard
3.60941 0.703742 standard
3.6128 0.410189 standard
3.61639 0.717134 standard
3.61978 0.155257 standard
3.67238 0.816119 standard
3.67593 1.00007 standard
3.68412 0.517768 standard
3.68754 0.824584 standard
3.69219 0.386263 standard
3.69807 0.906064 standard
3.70164 0.909913 standard
3.705 0.708877 standard
3.71092 0.131684 standard
3.59645 0.0981426 standard
3.5995 0.508688 standard
3.60245 0.323594 standard
3.60536 0.632687 standard
3.60923 0.721026 standard
3.61213 0.413177 standard
3.61514 0.725022 standard
3.61812 0.150963 standard
3.67342 0.825085 standard
3.67642 1.00005 standard
3.68328 0.582711 standard
3.68632 0.814464 standard
3.69024 0.13567 standard
3.69354 0.276648 standard
3.69859 0.918967 standard
3.70152 0.930903 standard
3.70443 0.74619 standard
3.70951 0.138089 standard
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