Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

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)

ATP

Simulation outputs:

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.02956
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Note 1 NMR low resolution, can't be fitted perfectly.
Note 2 Oscar Li
Additional coupling constants
Spin Coupling constant
32 8.758
33 8.758

Sample description:

Compound Type Concentration
ATP Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 1%
Show/Hide Spin System Matrix

Spin System Matrix

32 33 34 35 36 37 38 39
32 4.261 0.468 0 0 4.4 0 0 0
33 0 4.316 0 0 5.168 0 0 0
34 0 0 8.122 0 0 0 0 0
35 0 0 0 8.493 0 0 0 0
36 0 0 0 0 4.424 5.561 0 0
37 0 0 0 0 0 4.639 4.432 0
38 0 0 0 0 0 0 4.795 5.114
39 0 0 0 0 0 0 0 6.104

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
4.25049 0.27059 standard
4.25771 0.293787 standard
4.26495 0.304684 standard
4.27216 0.2832 standard
4.3041 0.256467 standard
4.31285 0.295443 standard
4.31858 0.303814 standard
4.32717 0.274852 standard
4.41203 0.160636 standard
4.42038 0.360769 standard
4.42846 0.357366 standard
4.43679 0.15016 standard
4.63073 0.286867 standard
4.63872 0.460216 standard
4.64704 0.287927 standard
4.78726 0.30695 standard
4.79509 0.505934 standard
4.80283 0.285263 standard
6.09951 0.539759 standard
6.10793 0.539758 standard
8.12196 1.0 standard
8.49322 0.999999 standard
-0.989937 2.0125e-05 standard
4.19443 0.446468 standard
4.39992 0.749338 standard
4.69235 0.570445 standard
4.81286 0.416676 standard
6.05004 0.496955 standard
6.16222 0.431957 standard
8.122 1.0 standard
8.49318 0.999844 standard
-0.970893 8.125e-06 standard
4.21303 0.357766 standard
4.28678 0.434275 standard
4.34616 0.637534 standard
4.4012 0.56711 standard
4.46948 0.332141 standard
4.56374 0.304176 standard
4.63924 0.416882 standard
4.72242 0.520586 standard
4.80564 0.435903 standard
4.87441 0.215415 standard
6.06564 0.531162 standard
6.14431 0.484781 standard
8.12197 1.0 standard
8.49321 0.999928 standard
-0.942427 4.125e-06 standard
4.18164 0.211525 standard
4.22757 0.369179 standard
4.28678 0.493612 standard
4.33842 0.630081 standard
4.3982 0.499986 standard
4.45967 0.298922 standard
4.51706 0.163267 standard
4.58485 0.249832 standard
4.63711 0.42078 standard
4.69746 0.317144 standard
4.74174 0.380821 standard
4.80112 0.449557 standard
4.85527 0.22579 standard
6.07405 0.540971 standard
6.13483 0.504186 standard
8.12197 1.0 standard
8.49322 0.999958 standard
-0.926061 3.125e-06 standard
4.18925 0.217718 standard
4.23385 0.375864 standard
4.28689 0.478687 standard
4.33158 0.581427 standard
4.39489 0.43092 standard
4.45569 0.293035 standard
4.50764 0.147976 standard
4.58938 0.254442 standard
4.63699 0.424698 standard
4.69072 0.295945 standard
4.74723 0.358548 standard
4.79985 0.452928 standard
4.8486 0.229584 standard
6.07707 0.542539 standard
6.13156 0.508826 standard
8.12197 1.0 standard
8.49322 0.999967 standard
-0.976943 3.125e-06 standard
4.19595 0.221737 standard
4.2389 0.373649 standard
4.28733 0.452331 standard
4.32619 0.54922 standard
4.37559 0.394385 standard
4.40408 0.370587 standard
4.45242 0.291523 standard
4.49966 0.138081 standard
4.59348 0.255123 standard
4.63699 0.426987 standard
4.68583 0.285088 standard
4.75159 0.344801 standard
4.79893 0.457164 standard
4.84324 0.232758 standard
6.07953 0.543289 standard
6.12886 0.512529 standard
8.12197 1.0 standard
8.49322 0.999973 standard
-0.967124 1.125e-06 standard
4.22842 0.249178 standard
4.24979 0.284362 standard
4.27512 0.415694 standard
4.29323 0.383003 standard
4.30422 0.345369 standard
4.32362 0.308329 standard
4.34867 0.280702 standard
4.38912 0.171418 standard
4.41389 0.329215 standard
4.43772 0.317672 standard
4.46227 0.13348 standard
4.61485 0.26974 standard
4.63788 0.44159 standard
4.66321 0.27572 standard
4.77227 0.318446 standard
4.79592 0.483652 standard
4.8189 0.255621 standard
6.09129 0.539988 standard
6.1164 0.540057 standard
8.12196 1.0 standard
8.49322 0.999993 standard
4.23945 0.258608 standard
4.25379 0.28528 standard
4.26844 0.311014 standard
4.28331 0.338613 standard
4.29109 0.306075 standard
4.30952 0.287618 standard
4.32122 0.299149 standard
4.33809 0.273102 standard
4.40033 0.160876 standard
4.41694 0.34028 standard
4.43298 0.334149 standard
4.44949 0.139707 standard
4.62267 0.277132 standard
4.63832 0.449087 standard
4.65521 0.279979 standard
4.7797 0.311952 standard
4.79542 0.495444 standard
4.81084 0.269579 standard
6.0954 0.539964 standard
6.11219 0.539912 standard
8.12196 1.0 standard
8.49322 0.999997 standard
4.24497 0.262673 standard
4.25578 0.288133 standard
4.26668 0.303722 standard
4.27749 0.289492 standard
4.29813 0.254023 standard
4.31124 0.287872 standard
4.31995 0.299669 standard
4.33268 0.272803 standard
4.4061 0.159818 standard
4.4186 0.349422 standard
4.4307 0.34461 standard
4.44314 0.144358 standard
4.62667 0.281595 standard
4.63854 0.454274 standard
4.65114 0.283396 standard
4.78346 0.309181 standard
4.79525 0.501014 standard
4.80681 0.2774 standard
6.09745 0.539765 standard
6.11009 0.539765 standard
8.12196 1.0 standard
8.49322 0.999998 standard
4.24826 0.266011 standard
4.25693 0.291463 standard
4.26562 0.302554 standard
4.27429 0.284497 standard
4.30174 0.252678 standard
4.31222 0.289879 standard
4.31914 0.300558 standard
4.32939 0.272075 standard
4.4097 0.160503 standard
4.41967 0.355985 standard
4.42936 0.351107 standard
4.43933 0.147768 standard
4.62909 0.284632 standard
4.63864 0.457511 standard
4.6487 0.28579 standard
4.7857 0.30733 standard
4.79515 0.507631 standard
4.80449 0.281355 standard
6.09873 0.539916 standard
6.10881 0.539916 standard
8.12196 1.0 standard
8.49322 0.999999 standard
4.25049 0.270602 standard
4.25771 0.293787 standard
4.26495 0.304688 standard
4.27216 0.283216 standard
4.3041 0.256475 standard
4.31285 0.295422 standard
4.31858 0.303811 standard
4.32717 0.274863 standard
4.41203 0.160652 standard
4.42038 0.360792 standard
4.42846 0.357387 standard
4.43679 0.150172 standard
4.63073 0.286884 standard
4.63872 0.46025 standard
4.64704 0.287945 standard
4.78726 0.306972 standard
4.79509 0.505959 standard
4.80283 0.28528 standard
6.09951 0.539775 standard
6.10793 0.539775 standard
8.12196 1.0 standard
8.49322 0.999999 standard
4.25206 0.271833 standard
4.25822 0.295346 standard
4.26446 0.303949 standard
4.27061 0.282827 standard
4.30578 0.257608 standard
4.31331 0.297063 standard
4.31817 0.304102 standard
4.32559 0.274059 standard
4.41378 0.161385 standard
4.42091 0.362262 standard
4.42784 0.360928 standard
4.43493 0.15257 standard
4.63188 0.288501 standard
4.63873 0.461264 standard
4.64587 0.289172 standard
4.78833 0.305688 standard
4.79508 0.508592 standard
4.80177 0.28698 standard
6.1001 0.539479 standard
6.10734 0.539478 standard
8.12196 1.0 standard
8.49322 0.999999 standard
4.25267 0.271354 standard
4.25844 0.294949 standard
4.26424 0.302942 standard
4.27 0.281439 standard
4.30649 0.257778 standard
4.31346 0.29799 standard
4.31806 0.303165 standard
4.32493 0.275184 standard
4.41446 0.161426 standard
4.42113 0.363223 standard
4.42761 0.360871 standard
4.43425 0.153199 standard
4.6323 0.288329 standard
4.63878 0.464667 standard
4.64543 0.289457 standard
4.78882 0.306394 standard
4.79505 0.508873 standard
4.80128 0.288274 standard
6.10039 0.54011 standard
6.1071 0.539798 standard
8.12196 1.0 standard
8.49322 0.999999 standard
4.25317 0.272275 standard
4.25866 0.296456 standard
4.26402 0.303948 standard
4.2695 0.281686 standard
4.3071 0.259684 standard
4.31362 0.297531 standard
4.31794 0.304409 standard
4.32437 0.274433 standard
4.41505 0.161572 standard
4.4213 0.36586 standard
4.42739 0.36485 standard
4.43367 0.153311 standard
4.63273 0.289537 standard
4.63875 0.464456 standard
4.64499 0.290114 standard
4.78921 0.305729 standard
4.79507 0.514356 standard
4.80089 0.289302 standard
6.10059 0.540362 standard
6.10685 0.540362 standard
8.12196 1.0 standard
8.49322 1.0 standard
4.25412 0.274576 standard
4.25891 0.297736 standard
4.26376 0.304466 standard
4.26855 0.282785 standard
4.30805 0.261474 standard
4.31386 0.299477 standard
4.31768 0.305463 standard
4.32343 0.274842 standard
4.41612 0.162494 standard
4.42162 0.367845 standard
4.42704 0.364989 standard
4.43259 0.15512 standard
4.63337 0.289655 standard
4.63881 0.462991 standard
4.6443 0.291585 standard
4.78979 0.304371 standard
4.79507 0.509849 standard
4.80021 0.291392 standard
6.10088 0.538934 standard
6.10656 0.538934 standard
8.12196 1.0 standard
8.49322 1.0 standard
4.25447 0.273723 standard
4.25907 0.297522 standard
4.2636 0.303865 standard
4.2682 0.28146 standard
4.3085 0.26217 standard
4.3139 0.297934 standard
4.31763 0.304545 standard
4.32297 0.274844 standard
4.4165 0.161979 standard
4.42179 0.370263 standard
4.42686 0.363879 standard
4.4321 0.15612 standard
4.63367 0.290811 standard
4.63877 0.466497 standard
4.64401 0.291269 standard
4.79009 0.305285 standard
4.79502 0.514282 standard
4.79992 0.291416 standard
6.10108 0.540217 standard
6.10636 0.540217 standard
8.12196 1.0 standard
8.49322 1.0 standard
4.25484 0.275879 standard
4.2592 0.297005 standard
4.26352 0.305514 standard
4.26788 0.280845 standard
4.30883 0.261565 standard
4.31404 0.298862 standard
4.31749 0.304527 standard
4.32265 0.273671 standard
4.4169 0.16261 standard
4.4219 0.368264 standard
4.42672 0.366238 standard
4.43171 0.156312 standard
4.63396 0.290798 standard
4.63883 0.470514 standard
4.64382 0.291265 standard
4.79039 0.306061 standard
4.79502 0.512338 standard
4.79973 0.291072 standard
6.10117 0.539214 standard
6.10627 0.539214 standard
8.12196 1.0 standard
8.49322 1.0 standard
4.25543 0.275577 standard
4.2594 0.296218 standard
4.26332 0.304658 standard
4.26728 0.279318 standard
4.30947 0.263723 standard
4.31423 0.298536 standard
4.31735 0.306446 standard
4.32205 0.272044 standard
4.41758 0.162992 standard
4.42211 0.369474 standard
4.4265 0.367756 standard
4.43102 0.157299 standard
4.63445 0.292774 standard
4.63881 0.464531 standard
4.64333 0.292637 standard
4.79077 0.30417 standard
4.79507 0.515892 standard
4.79923 0.294179 standard
6.10147 0.53964 standard
6.10607 0.53964 standard
8.12196 1.0 standard
8.49322 1.0 standard
4.25634 0.274439 standard
4.25971 0.304621 standard
4.26301 0.302397 standard
4.26639 0.282754 standard
4.31047 0.26349 standard
4.31448 0.300158 standard
4.31713 0.30475 standard
4.3211 0.272973 standard
4.41855 0.167281 standard
4.42239 0.377913 standard
4.42611 0.373116 standard
4.42995 0.158579 standard
4.63514 0.290375 standard
4.63886 0.466262 standard
4.64264 0.29798 standard
4.79146 0.305444 standard
4.79501 0.517204 standard
4.79866 0.292903 standard
6.10176 0.539227 standard
6.10568 0.539205 standard
8.12196 1.0 standard
8.49322 1.0 standard
View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks