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Add experiment back sm18 #350

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41634fc
Added README.yaml for SM18 T=30
tfmFerreira Mar 3, 2026
1fe01b2
added file with exp OPs using SM18 atom names based on current conven…
tfmFerreira Mar 3, 2026
a8ba7a4
Clean up comments in SSM_Order_Parameters.dat
tfmFerreira Mar 3, 2026
886142d
added outdated
tfmFerreira Mar 5, 2026
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21 changes: 21 additions & 0 deletions experiments/OrderParameters/10.1021/bi3009399/1/README.yaml
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@tfmFerreira tfmFerreira Mar 3, 2026

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this was a failed commit

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ARTICLE_DOI: 10.1021/bi3009399
TEMPERATURE: 303.15
MEMBRANE_COMPOSITION:
SM18: 0.5
CHOL: 0.5
SOLUTION_COMPOSITION:
# empty
PH: UNKNOWN
REAGENT_SOURCES:
SM18: SSM purified from bovine brain SM, site specific labeling
water: deuterium depleted water (Isotec Inc.)
TOTAL_HYDRATION: 41
SAMPLE_PROTOCOL: lyophilized power is hydrated

NMR:
T_RF_HEATING: UNKNOWN
INSTRUMENT: CMX300 300 MHz (Chemagnetics, Varian), 5 mm 2H static probe
METHOD: 2H Quadrupole Echo
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SIGN_MEASURED: NONE
DETAILS: 90 pulse 2 us, interpulse 30 us, recycle 0.5 s, SW 200 kHz, NS 100000

49 changes: 49 additions & 0 deletions experiments/OrderParameters/10.1021/bi3009399/1/SSM_Order_Parameters.dat
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@comcon1 comcon1 Mar 3, 2026

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The project currently doesn't support absolute values. We must guess the sign.

@tfmFerreira tfmFerreira Mar 5, 2026

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OK

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#SSM order parameters calculated from the SI tables in Matsumori et al., Biochemistry (2012) DOI: 10.1021/bi3009399
# The order parameters were calculated by dividing the quadrupolar couplings by 126 kHz
# T = 30 C
# SSM:CHOL SSM mole fraction 0.5

# 1' - 18' -> sphingosine chain = M_G3_M, M_N1_M, MG1_M, M_G1C1_M - M_G1C15_M
# 2 - 18 -> fatty acid chain = M_N1C2_M - M_N1C18_M

#sphingosine chain
M_C3_M M_C3H1_M 0.3167
M_C5_M M_C5H1_M 0.2770
M_C6_M M_C6H1_M 0.3706
M_C6_M M_C6H2_M 0.3706
M_C8_M M_C8H1_M 0.4103
M_C8_M M_C8H2_M 0.4103
M_C10_M M_C10H1_M 0.4333
M_C10_M M_C10H2_M 0.4333
M_C12_M M_C12H1_M 0.4254
M_C12_M M_C12H2_M 0.4254
M_C14_M M_C14H1_M 0.3897
M_C14_M M_C14H2_M 0.3897
M_C16_M M_C16H1_M 0.3127
M_C16_M M_C16H2_M 0.3127
M_C18_M M_C18H1_M 0.0778
M_C18_M M_C18H2_M 0.0778
M_C18_M M_C18H3_M 0.0778

# fatty acid chain
M_N1C2_M M_N1C2H1_M 0.2310
M_N1C2_M M_N1C2H2_M 0.0683
M_N1C3_M M_N1C3H1_M 0.3317
M_N1C3_M M_N1C3H2_M 0.3317
M_N1C4_M M_N1C4H1_M 0.3429
M_N1C4_M M_N1C4H2_M 0.3429
M_N1C6_M M_N1C6H1_M 0.3976
M_N1C6_M M_N1C6H2_M 0.3976
M_N1C8_M M_N1C8H1_M 0.4310
M_N1C8_M M_N1C8H2_M 0.4310
M_N1C10_M M_N1C10H1_M 0.4310
M_N1C10_M M_N1C10H2_M 0.4310
M_N1C12_M M_N1C12H1_M 0.4024
M_N1C12_M M_N1C12H2_M 0.4024
M_N1C14_M M_N1C14H1_M 0.3254
M_N1C14_M M_N1C14H2_M 0.3254
M_N1C16_M M_N1C16H1_M 0.2325
M_N1C16_M M_N1C16H2_M 0.2325
M_N1C18_M M_N1C18H1_M 0.0317
M_N1C18_M M_N1C18H2_M 0.0317
M_N1C18_M M_N1C18H3_M 0.0317