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)

N-acetyl-histidine

Simulation outputs:

InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00914
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
Note 1 None

Sample description:

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

Spin System Matrix

15 16 17 22 18 19 20 21
15 1.968 -14.9 -14.9 0 0 0 0 0
16 0 1.968 -14.9 0 0 0 0 0
17 0 0 1.968 0 0 0 0 0
22 0 0 0 4.441 8.657 4.632 0 0
18 0 0 0 0 3.0 -15.147 0 0
19 0 0 0 0 0 3.157 0 0
20 0 0 0 0 0 0 7.053 0.981
21 0 0 0 0 0 0 0 8.046

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
1.0 standard
0.0693903 standard
0.070772 standard
0.102018 standard
0.101333 standard
0.103738 standard
0.104866 standard
0.0721966 standard
0.0708535 standard
0.0885871 standard
0.0930858 standard
0.0930898 standard
0.0885871 standard
0.267564 standard
0.272813 standard
1.0 standard
0.0116911 standard
0.0108061 standard
0.159251 standard
0.170594 standard
0.361507 standard
0.0155881 standard
0.109296 standard
0.101477 standard
0.0952632 standard
0.0697484 standard
0.268765 standard
0.268312 standard
1.0 standard
0.0167932 standard
0.0157712 standard
0.148919 standard
0.164392 standard
0.234748 standard
0.228956 standard
0.021262 standard
0.011269 standard
0.101899 standard
0.0993978 standard
0.094803 standard
0.0753908 standard
0.268558 standard
0.269161 standard
1.0 standard
0.0228212 standard
0.0217362 standard
0.141547 standard
0.180287 standard
0.2058 standard
0.180078 standard
0.027191 standard
0.01787 standard
0.098117 standard
0.0979134 standard
0.0939151 standard
0.0787773 standard
0.268402 standard
0.268395 standard
1.0 standard
0.0257882 standard
0.0250544 standard
0.13846 standard
0.246251 standard
0.169848 standard
0.0300605 standard
0.0214255 standard
0.096963 standard
0.0973369 standard
0.0935481 standard
0.079809 standard
0.268564 standard
0.268558 standard
1.0 standard
0.0286203 standard
0.028014 standard
0.135757 standard
0.291629 standard
0.162497 standard
0.0328232 standard
0.0247572 standard
0.0961432 standard
0.0969101 standard
0.0933065 standard
0.080641 standard
0.268582 standard
0.268574 standard
1.0 standard
0.0490993 standard
0.0496996 standard
0.1191 standard
0.1263 standard
0.123973 standard
0.128207 standard
0.0525711 standard
0.04797 standard
0.0899289 standard
0.0939386 standard
0.0919387 standard
0.086738 standard
0.269552 standard
0.269552 standard
1.0 standard
0.0601913 standard
0.0606696 standard
0.11071 standard
0.112421 standard
0.113442 standard
0.115529 standard
0.0627265 standard
0.0601696 standard
0.0889154 standard
0.0932998 standard
0.0927951 standard
0.0884784 standard
0.268596 standard
0.268596 standard
1.0 standard
0.0658273 standard
0.0669203 standard
0.105595 standard
0.105382 standard
0.10756 standard
0.109011 standard
0.0685181 standard
0.06678 standard
0.088572 standard
0.0931684 standard
0.0931654 standard
0.088572 standard
0.267572 standard
0.267572 standard
1.0 standard
0.0693963 standard
0.070775 standard
0.102011 standard
0.101327 standard
0.10373 standard
0.104858 standard
0.0722016 standard
0.0708565 standard
0.0885842 standard
0.0930838 standard
0.0930847 standard
0.0885841 standard
0.267534 standard
0.272784 standard
1.0 standard
0.0718693 standard
0.0734399 standard
0.0995971 standard
0.0985543 standard
0.10118 standard
0.102121 standard
0.074752 standard
0.0735937 standard
0.0884566 standard
0.0929778 standard
0.0930524 standard
0.0886112 standard
0.26538 standard
0.26538 standard
1.0 standard
0.0736553 standard
0.0753359 standard
0.0978212 standard
0.0966453 standard
0.0992835 standard
0.10011 standard
0.0765802 standard
0.0756028 standard
0.0885831 standard
0.0929491 standard
0.0929501 standard
0.0885832 standard
0.269642 standard
0.269641 standard
1.0 standard
0.0743793 standard
0.0760839 standard
0.0971142 standard
0.0958853 standard
0.0984701 standard
0.0992591 standard
0.0773805 standard
0.0764582 standard
0.0886687 standard
0.093051 standard
0.0930509 standard
0.0886677 standard
0.270186 standard
0.270186 standard
1.0 standard
0.0748993 standard
0.0767268 standard
0.0964202 standard
0.0951863 standard
0.0979089 standard
0.0986858 standard
0.0779076 standard
0.0771583 standard
0.0885389 standard
0.0929039 standard
0.0930109 standard
0.0885429 standard
0.263157 standard
0.263157 standard
1.0 standard
0.0760323 standard
0.0778247 standard
0.0952702 standard
0.0940393 standard
0.0966434 standard
0.0974633 standard
0.0790374 standard
0.0782761 standard
0.0886003 standard
0.0929141 standard
0.0928801 standard
0.0885993 standard
0.26845 standard
0.268449 standard
1.0 standard
0.0765753 standard
0.0783247 standard
0.0949512 standard
0.0935583 standard
0.0963286 standard
0.0970025 standard
0.0795787 standard
0.0787983 standard
0.0886416 standard
0.0929477 standard
0.0929487 standard
0.0886426 standard
0.262767 standard
0.262767 standard
1.0 standard
0.0769463 standard
0.0787508 standard
0.0945832 standard
0.0931403 standard
0.0958322 standard
0.096507 standard
0.0799655 standard
0.079185 standard
0.0885832 standard
0.0930858 standard
0.0930858 standard
0.0885832 standard
0.267535 standard
0.267535 standard
1.0 standard
0.0776823 standard
0.0794356 standard
0.0938332 standard
0.0923903 standard
0.0950389 standard
0.0956817 standard
0.0806393 standard
0.0799008 standard
0.088707 standard
0.0930226 standard
0.0928822 standard
0.0885128 standard
0.268599 standard
0.268599 standard
1.0 standard
0.0787833 standard
0.0806167 standard
0.0928013 standard
0.0912393 standard
0.0939773 standard
0.0945721 standard
0.0818159 standard
0.0811433 standard
0.0886105 standard
0.0930434 standard
0.0930434 standard
0.0886115 standard
0.276947 standard
0.276947 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