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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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)

5-Hydroxy-L-tryptophan

Simulation outputs:

InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02063
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
Note 1 17?18

Sample description:

Compound Type Concentration
5-Hydroxy-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 18 21 22 19 20 23
17 6.848 9.211 2.364 0 0 0 0
18 0 7.391 0 0 0 0 0
21 0 0 7.129 0.5 0 0 0
22 0 0 0 7.264 0 0 0
19 0 0 0 0 3.223 -15.557 8.464
20 0 0 0 0 0 3.395 4.623
23 0 0 0 0 0 0 4.011

Spectra

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

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PPM Amplitude Peak Type
0.216899 standard
0.228409 standard
0.313073 standard
0.321187 standard
0.328034 standard
0.33198 standard
0.234972 standard
0.23011 standard
0.291127 standard
0.308237 standard
0.301626 standard
0.279363 standard
0.318425 standard
0.32327 standard
0.341959 standard
0.337306 standard
0.627005 standard
0.627026 standard
1.0 standard
0.546269 standard
0.511703 standard
0.0234551 standard
0.0324421 standard
0.312862 standard
0.376762 standard
0.883044 standard
0.051519 standard
0.299986 standard
0.238833 standard
0.201776 standard
0.135237 standard
0.144883 standard
0.174111 standard
0.304681 standard
0.413304 standard
0.58276 standard
0.498658 standard
1.0 standard
0.250811 standard
0.048069 standard
0.058897 standard
0.3937 standard
0.498742 standard
0.734778 standard
0.696676 standard
0.068289 standard
0.0462374 standard
0.337123 standard
0.299446 standard
0.27145 standard
0.196254 standard
0.213574 standard
0.247288 standard
0.356654 standard
0.429907 standard
0.652769 standard
0.568922 standard
1.0 standard
0.719195 standard
0.365432 standard
0.0703825 standard
0.0825575 standard
0.401435 standard
0.80751 standard
0.565672 standard
0.0877273 standard
0.0694611 standard
0.333267 standard
0.31175 standard
0.29023 standard
0.22153 standard
0.243543 standard
0.274995 standard
0.36126 standard
0.411997 standard
0.654199 standard
0.586569 standard
1.0 standard
0.653483 standard
0.413915 standard
0.0805552 standard
0.093562 standard
0.399112 standard
0.911231 standard
0.535492 standard
0.09708 standard
0.0810717 standard
0.329816 standard
0.313474 standard
0.294115 standard
0.229148 standard
0.253171 standard
0.282872 standard
0.360515 standard
0.40377 standard
0.657065 standard
0.595794 standard
1.0 standard
0.640009 standard
0.432051 standard
0.090133 standard
0.103988 standard
0.395706 standard
0.712808 standard
0.513894 standard
0.106059 standard
0.0921911 standard
0.326707 standard
0.314474 standard
0.296812 standard
0.23519 standard
0.260365 standard
0.28876 standard
0.359299 standard
0.396922 standard
0.655102 standard
0.598344 standard
1.0 standard
0.626832 standard
0.442519 standard
0.155379 standard
0.173757 standard
0.357487 standard
0.400875 standard
0.377077 standard
0.411495 standard
0.169928 standard
0.167952 standard
0.308033 standard
0.313095 standard
0.303681 standard
0.261093 standard
0.295097 standard
0.313697 standard
0.347991 standard
0.361826 standard
0.63989 standard
0.610212 standard
1.00005 standard
0.573005 standard
0.487097 standard
0.187689 standard
0.205925 standard
0.3356 standard
0.358024 standard
0.349957 standard
0.371562 standard
0.206888 standard
0.203743 standard
0.301689 standard
0.3164 standard
0.306109 standard
0.270005 standard
0.305991 standard
0.320703 standard
0.34315 standard
0.350414 standard
0.636019 standard
0.615147 standard
1.00011 standard
0.559058 standard
0.501526 standard
0.205882 standard
0.223439 standard
0.322862 standard
0.335559 standard
0.339893 standard
0.350633 standard
0.224555 standard
0.218508 standard
0.293294 standard
0.315336 standard
0.307897 standard
0.279438 standard
0.312337 standard
0.324292 standard
0.342934 standard
0.347038 standard
0.630243 standard
0.615706 standard
1.0002 standard
0.552376 standard
0.509237 standard
0.216915 standard
0.22842 standard
0.313061 standard
0.321172 standard
0.328013 standard
0.331958 standard
0.234979 standard
0.230121 standard
0.291117 standard
0.308216 standard
0.301607 standard
0.279356 standard
0.3184 standard
0.323241 standard
0.341924 standard
0.337273 standard
0.626939 standard
0.62696 standard
1.0 standard
0.546271 standard
0.511715 standard
0.228584 standard
0.235759 standard
0.311451 standard
0.306471 standard
0.320106 standard
0.323204 standard
0.242028 standard
0.238184 standard
0.284656 standard
0.307721 standard
0.307712 standard
0.284655 standard
0.319692 standard
0.324486 standard
0.339275 standard
0.334592 standard
0.620308 standard
0.624982 standard
1.0 standard
0.541779 standard
0.513053 standard
0.234362 standard
0.241691 standard
0.306897 standard
0.301447 standard
0.314601 standard
0.317511 standard
0.248025 standard
0.244493 standard
0.285805 standard
0.308682 standard
0.308271 standard
0.285202 standard
0.319823 standard
0.32467 standard
0.3395 standard
0.334886 standard
0.624174 standard
0.624182 standard
1.00062 standard
0.540954 standard
0.516281 standard
0.237776 standard
0.245226 standard
0.306467 standard
0.300788 standard
0.314362 standard
0.31718 standard
0.251833 standard
0.248439 standard
0.287014 standard
0.309532 standard
0.309528 standard
0.287014 standard
0.324554 standard
0.329333 standard
0.340133 standard
0.335366 standard
0.623697 standard
0.623704 standard
1.0007 standard
0.542915 standard
0.519754 standard
0.237982 standard
0.245226 standard
0.302321 standard
0.296685 standard
0.310135 standard
0.312855 standard
0.251974 standard
0.248721 standard
0.284382 standard
0.307564 standard
0.308015 standard
0.28506 standard
0.322763 standard
0.327427 standard
0.340498 standard
0.33603 standard
0.619827 standard
0.626136 standard
1.0 standard
0.538203 standard
0.51665 standard
0.243271 standard
0.250845 standard
0.302074 standard
0.295982 standard
0.309319 standard
0.311997 standard
0.257376 standard
0.254212 standard
0.287294 standard
0.310224 standard
0.310221 standard
0.287293 standard
0.331502 standard
0.336253 standard
0.336254 standard
0.331505 standard
0.624316 standard
0.631225 standard
1.0 standard
0.532285 standard
0.532262 standard
0.242504 standard
0.249991 standard
0.298137 standard
0.292035 standard
0.305436 standard
0.308019 standard
0.256067 standard
0.252988 standard
0.28501 standard
0.307434 standard
0.307432 standard
0.28501 standard
0.327067 standard
0.331803 standard
0.331805 standard
0.327069 standard
0.62445 standard
0.624453 standard
1.00116 standard
0.527797 standard
0.527778 standard
0.24468 standard
0.252027 standard
0.298 standard
0.291943 standard
0.304959 standard
0.307548 standard
0.258606 standard
0.255585 standard
0.286561 standard
0.30887 standard
0.308282 standard
0.285698 standard
0.327241 standard
0.332096 standard
0.332097 standard
0.327243 standard
0.623139 standard
0.623141 standard
1.00126 standard
0.529601 standard
0.529585 standard
0.248818 standard
0.256329 standard
0.298345 standard
0.291986 standard
0.305835 standard
0.308326 standard
0.263335 standard
0.26046 standard
0.288764 standard
0.311842 standard
0.311205 standard
0.287817 standard
0.333954 standard
0.338578 standard
0.333938 standard
0.329014 standard
0.627316 standard
0.63568 standard
1.00146 standard
0.533754 standard
0.533742 standard
0.25055 standard
0.258015 standard
0.293341 standard
0.286828 standard
0.300055 standard
0.302502 standard
0.264701 standard
0.261924 standard
0.286592 standard
0.310654 standard
0.310654 standard
0.286592 standard
0.330508 standard
0.335209 standard
0.329978 standard
0.324925 standard
0.628586 standard
0.628587 standard
1.0 standard
0.530669 standard
0.530661 standard
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