Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

BMRB entry

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Ala-Ala

Simulation outputs:

InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00850
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
Note 1 18?19
Note 2 12,13,14?15,16,17

Sample description:

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

Spin System Matrix

12 13 14 18 19 15 16 17
12 1.348 -12.5 -12.5 7.233 0 0 0 0
13 0 1.348 -12.5 7.233 0 0 0 0
14 0 0 1.348 7.233 0 0 0 0
18 0 0 0 4.007 0 0 0 0
19 0 0 0 0 4.133 7.1 7.1 7.1
15 0 0 0 0 0 1.519 -12.5 -12.5
16 0 0 0 0 0 0 1.519 -12.5
17 0 0 0 0 0 0 0 1.519

Spectra

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PPM Amplitude Peak Type
0.998285 standard
0.99842 standard
0.999852 standard
1.00004 standard
0.0893098 standard
0.25159 standard
0.2521 standard
0.0896982 standard
0.0900497 standard
0.251774 standard
0.251962 standard
0.089844 standard
0.489694 standard
1.0 standard
0.560712 standard
0.060133 standard
0.148957 standard
0.16482 standard
0.158521 standard
0.128671 standard
0.0423251 standard
0.828497 standard
1.0 standard
0.939786 standard
0.900591 standard
0.0903485 standard
0.287825 standard
0.405168 standard
0.267644 standard
0.0724805 standard
0.923608 standard
1.0 standard
0.951768 standard
0.974621 standard
0.0938866 standard
0.250728 standard
0.141542 standard
0.271214 standard
0.275878 standard
0.133255 standard
0.244591 standard
0.0823191 standard
0.941557 standard
1.0 standard
0.959055 standard
0.984429 standard
0.092803 standard
0.248788 standard
0.142941 standard
0.26562 standard
0.269218 standard
0.133042 standard
0.244418 standard
0.0841617 standard
0.960274 standard
1.0 standard
0.971847 standard
0.991669 standard
0.0922122 standard
0.246984 standard
0.282948 standard
0.278011 standard
0.248602 standard
0.086839 standard
0.997189 standard
0.999663 standard
0.99969 standard
1.0 standard
0.0899254 standard
0.251093 standard
0.253246 standard
0.100689 standard
0.100847 standard
0.251868 standard
0.252386 standard
0.0903262 standard
0.99826 standard
0.998692 standard
0.999728 standard
1.0 standard
0.0893014 standard
0.250756 standard
0.251956 standard
0.0908714 standard
0.0906719 standard
0.251617 standard
0.251759 standard
0.0898622 standard
0.999362 standard
0.999986 standard
1.00002 standard
0.999807 standard
0.0894603 standard
0.252101 standard
0.251238 standard
0.0898726 standard
0.0902629 standard
0.252033 standard
0.252296 standard
0.089964 standard
0.99866 standard
0.998894 standard
0.998892 standard
1.00004 standard
0.0895976 standard
0.250792 standard
0.251665 standard
0.0897592 standard
0.0899997 standard
0.250721 standard
0.252173 standard
0.089723 standard
0.998856 standard
0.999173 standard
1.00002 standard
0.99957 standard
0.0895405 standard
0.251019 standard
0.251409 standard
0.089604 standard
0.089893 standard
0.251382 standard
0.251887 standard
0.0897949 standard
0.998571 standard
1.0 standard
0.999651 standard
1.00002 standard
0.0890194 standard
0.25115 standard
0.252055 standard
0.0895729 standard
0.0899461 standard
0.252572 standard
0.25143 standard
0.0899064 standard
0.999054 standard
0.999131 standard
0.999704 standard
1.00012 standard
0.0890711 standard
0.250414 standard
0.251631 standard
0.0891366 standard
0.0897585 standard
0.25133 standard
0.251058 standard
0.0896129 standard
0.998986 standard
0.998815 standard
1.00002 standard
0.999282 standard
0.0893762 standard
0.251149 standard
0.251258 standard
0.0895153 standard
0.0896884 standard
0.251138 standard
0.250873 standard
0.0896639 standard
0.99897 standard
0.998987 standard
1.00002 standard
0.999144 standard
0.0893794 standard
0.251702 standard
0.251685 standard
0.0895033 standard
0.0897276 standard
0.251939 standard
0.251858 standard
0.0895292 standard
0.998019 standard
0.998473 standard
0.999254 standard
1.00002 standard
0.0894211 standard
0.251849 standard
0.251417 standard
0.0895065 standard
0.0896273 standard
0.250992 standard
0.251971 standard
0.0896484 standard
0.999352 standard
0.999781 standard
1.00002 standard
0.99804 standard
0.0892194 standard
0.251833 standard
0.2508 standard
0.0891075 standard
0.0897026 standard
0.251377 standard
0.251461 standard
0.0896677 standard
0.997001 standard
0.999498 standard
0.999828 standard
1.00002 standard
0.0893028 standard
0.250573 standard
0.25097 standard
0.0891444 standard
0.0898134 standard
0.25216 standard
0.251839 standard
0.0897914 standard
0.998315 standard
0.99897 standard
1.00002 standard
0.999785 standard
0.0893366 standard
0.251451 standard
0.251458 standard
0.0890467 standard
0.0896815 standard
0.252193 standard
0.252389 standard
0.0897765 standard
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