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)

L-tryptophan

Simulation outputs:

InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01856
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
pKa 2.46
pKa 9.41
Note 1 16,18 assigned by qm

Sample description:

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

Spin System Matrix

17 16 19 18 22 20 21 23
17 7.273 7.286 7.923 0 0 0 0 0
16 0 7.19 0 7.65 0 0 0 0
19 0 0 7.528 0 0 0 0 0
18 0 0 0 7.721 0 0 0 0
22 0 0 0 0 7.304 0 0 0
20 0 0 0 0 0 3.294 -15.588 8.05
21 0 0 0 0 0 0 3.47 5.008
23 0 0 0 0 0 0 0 4.036

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
0.204841 standard
0.211691 standard
0.29164 standard
0.302466 standard
0.300105 standard
0.302604 standard
0.214605 standard
0.211691 standard
0.264851 standard
0.276167 standard
0.270184 standard
0.254037 standard
0.209553 standard
0.476383 standard
0.310373 standard
0.28948 standard
0.451784 standard
0.242785 standard
1.0 standard
0.531619 standard
0.47037 standard
0.517953 standard
0.489952 standard
1.125e-06 standard
0.0141981 standard
0.0179851 standard
0.207791 standard
0.243362 standard
0.606541 standard
0.0253221 standard
0.223906 standard
0.159638 standard
0.133107 standard
0.090351 standard
0.032457 standard
0.175268 standard
0.14963 standard
0.213989 standard
1.0 standard
0.244913 standard
0.343521 standard
0.191449 standard
0.262054 standard
0.197243 standard
0.117726 standard
0.118311 standard
0.0194451 standard
1.125e-06 standard
0.0313592 standard
0.0366885 standard
0.268152 standard
0.313509 standard
0.450303 standard
0.424248 standard
0.038527 standard
0.032814 standard
0.242272 standard
0.198057 standard
0.180602 standard
0.131354 standard
0.0458172 standard
0.284362 standard
0.272476 standard
1.0 standard
0.166178 standard
0.15936 standard
0.310161 standard
0.152518 standard
0.140921 standard
0.14536 standard
0.28204 standard
0.149367 standard
0.175094 standard
0.0245671 standard
0.0553607 standard
0.063212 standard
0.323958 standard
0.610691 standard
0.439371 standard
0.0624243 standard
0.0582106 standard
0.275393 standard
0.240878 standard
0.226816 standard
0.173378 standard
0.0661963 standard
0.286457 standard
0.244453 standard
0.418326 standard
0.378144 standard
1.0 standard
0.169817 standard
0.082507 standard
0.363781 standard
0.148373 standard
0.124845 standard
0.184972 standard
0.072409 standard
0.333458 standard
0.151547 standard
0.132788 standard
0.238756 standard
0.0283 standard
0.0666486 standard
0.0757337 standard
0.336902 standard
0.758062 standard
0.439974 standard
0.0738551 standard
0.0706184 standard
0.282219 standard
0.252658 standard
0.239701 standard
0.187217 standard
0.0760656 standard
0.30024 standard
0.242256 standard
0.461753 standard
0.347301 standard
1.00001 standard
0.174173 standard
0.070968 standard
0.38347 standard
0.169629 standard
0.130838 standard
0.212031 standard
0.0644502 standard
0.354838 standard
0.16912 standard
0.143933 standard
0.263236 standard
0.027436 standard
0.0774496 standard
0.0875386 standard
0.344997 standard
0.52105 standard
0.461166 standard
0.438278 standard
0.084471 standard
0.0824993 standard
0.286508 standard
0.2612 standard
0.249539 standard
0.198194 standard
0.0862142 standard
0.318538 standard
0.256089 standard
0.492909 standard
0.338433 standard
0.551857 standard
1.0 standard
0.185164 standard
0.033555 standard
0.060896 standard
0.402114 standard
0.143541 standard
0.231773 standard
0.050699 standard
0.374909 standard
0.287281 standard
0.0256315 standard
0.139651 standard
0.152855 standard
0.319709 standard
0.359106 standard
0.327915 standard
0.361066 standard
0.145576 standard
0.150064 standard
0.270704 standard
0.266572 standard
0.261078 standard
0.225539 standard
0.146933 standard
0.408031 standard
0.362904 standard
0.328364 standard
0.453956 standard
1.00008 standard
0.0104843 standard
0.502424 standard
0.376629 standard
0.00849938 standard
0.48116 standard
0.418771 standard
0.167821 standard
0.180461 standard
0.296847 standard
0.319129 standard
0.30224 standard
0.322785 standard
0.173517 standard
0.178802 standard
0.261646 standard
0.264084 standard
0.260636 standard
0.231156 standard
0.172941 standard
0.439864 standard
0.327939 standard
0.298638 standard
0.443406 standard
1.00011 standard
0.511007 standard
0.421787 standard
0.493835 standard
0.451124 standard
0.193055 standard
0.205127 standard
0.2984 standard
0.313967 standard
0.302995 standard
0.318421 standard
0.2032 standard
0.204239 standard
0.270353 standard
0.280807 standard
0.274221 standard
0.246153 standard
0.19805 standard
0.471221 standard
0.323624 standard
0.29715 standard
0.452719 standard
0.256804 standard
1.0 standard
0.533473 standard
0.45969 standard
0.517261 standard
0.482803 standard
0.204827 standard
0.211726 standard
0.291659 standard
0.302453 standard
0.300091 standard
0.302597 standard
0.214528 standard
0.211593 standard
0.264843 standard
0.276151 standard
0.270171 standard
0.254033 standard
0.20909 standard
0.476393 standard
0.310352 standard
0.289463 standard
0.451753 standard
0.24278 standard
1.0 standard
0.531642 standard
0.471607 standard
0.517946 standard
0.489953 standard
0.216952 standard
0.219372 standard
0.291608 standard
0.290004 standard
0.294142 standard
0.295931 standard
0.222027 standard
0.219898 standard
0.260013 standard
0.276984 standard
0.276975 standard
0.260014 standard
0.21721 standard
0.482795 standard
0.301723 standard
0.283516 standard
0.45197 standard
0.240952 standard
1.0 standard
0.527921 standard
0.477735 standard
0.516209 standard
0.49276 standard
0.222189 standard
0.224731 standard
0.286896 standard
0.285039 standard
0.28931 standard
0.290912 standard
0.227272 standard
0.225382 standard
0.260235 standard
0.277009 standard
0.277003 standard
0.260235 standard
0.22228 standard
0.480498 standard
0.295467 standard
0.279728 standard
0.452178 standard
0.241371 standard
1.0 standard
0.524859 standard
0.482389 standard
0.51465 standard
0.494498 standard
0.224244 standard
0.226885 standard
0.284977 standard
0.282985 standard
0.287385 standard
0.288916 standard
0.229411 standard
0.22761 standard
0.260161 standard
0.277848 standard
0.277843 standard
0.260161 standard
0.229239 standard
0.48293 standard
0.287196 standard
0.277917 standard
0.451477 standard
0.242117 standard
1.0 standard
0.524556 standard
0.484034 standard
0.505239 standard
0.504508 standard
0.226087 standard
0.228748 standard
0.283333 standard
0.281287 standard
0.285599 standard
0.287095 standard
0.231073 standard
0.229303 standard
0.260405 standard
0.277624 standard
0.27762 standard
0.260405 standard
0.230376 standard
0.480857 standard
0.285179 standard
0.276467 standard
0.445215 standard
0.242158 standard
1.0 standard
0.523427 standard
0.485394 standard
0.504536 standard
0.504243 standard
0.229067 standard
0.231831 standard
0.280483 standard
0.278289 standard
0.282654 standard
0.284058 standard
0.234318 standard
0.232689 standard
0.260475 standard
0.277482 standard
0.277479 standard
0.260475 standard
0.233795 standard
0.482146 standard
0.28243 standard
0.274127 standard
0.446622 standard
0.243061 standard
1.0 standard
0.520194 standard
0.487806 standard
0.504117 standard
0.505534 standard
0.230432 standard
0.233162 standard
0.279194 standard
0.276966 standard
0.281425 standard
0.28281 standard
0.235437 standard
0.233817 standard
0.260214 standard
0.277521 standard
0.277703 standard
0.260527 standard
0.234877 standard
0.484687 standard
0.280238 standard
0.27324 standard
0.440972 standard
0.244253 standard
1.0 standard
0.52086 standard
0.488767 standard
0.505596 standard
0.505594 standard
0.231504 standard
0.234272 standard
0.278136 standard
0.27588 standard
0.280108 standard
0.281484 standard
0.236691 standard
0.235105 standard
0.260649 standard
0.277218 standard
0.277216 standard
0.260649 standard
0.235905 standard
0.48886 standard
0.279835 standard
0.27245 standard
0.451372 standard
0.24464 standard
1.0 standard
0.520193 standard
0.487988 standard
0.50564 standard
0.505638 standard
0.233556 standard
0.236348 standard
0.276212 standard
0.273871 standard
0.278258 standard
0.279574 standard
0.238791 standard
0.237288 standard
0.260578 standard
0.278621 standard
0.27862 standard
0.260578 standard
0.236874 standard
0.479553 standard
0.277791 standard
0.270798 standard
0.441595 standard
0.245527 standard
1.0 standard
0.518844 standard
0.491089 standard
0.505719 standard
0.505717 standard
0.23662 standard
0.239488 standard
0.273256 standard
0.270775 standard
0.275193 standard
0.276463 standard
0.242232 standard
0.240828 standard
0.26058 standard
0.278395 standard
0.278395 standard
0.26058 standard
0.239287 standard
0.480176 standard
0.2746 standard
0.268698 standard
0.443109 standard
0.246952 standard
1.0 standard
0.517038 standard
0.493535 standard
0.502751 standard
0.505768 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