. 2024 Mar 1;56(1):18. doi: 10.1007/s00726-023-03371-5

Table 2.

Torsion angles values of the peptides studied calculated on the basis of NMR parameters with the XPlor program and RMSDs (root-mean-square-deviations)

Peptide	Residue	RMSD^a [Å]
c-(Tyr-m-Phe-p)-L-NH₂	–	135.0° (± 10.0°)	126.4° (± 11.9°)	24.7° (± 4.1°)	−89.7° (± 5.5°)	−16.8° (± 14.2°)	−94.4° (± 20.1°)	3.8° (± 5.3°)	−48.9° (± 8.5°)	–	0.073
c-(Tyr-m-Phe-m)-L-NH₂	–	−101.5° (± 33.8°)	176.7° (± 42.5°)	−11.2° (± 5.6°)	−100.6° (± 7.4°)	−84.5° (± 5.0°)	−67.0° (± 3.6°)	−35.4° (± 32.6°)	−25.1° (± 59.9°)	–	0.064
c-(Tyr-m-Phe-p)-M-NH₂	–	−125.8° (± 44.2°)	94.6° (± 31.7°)	−20.3° (± 65.8°)	−13.1° (± 55.0°)	−11.8° (± 3.0°)	−157.0° (± 11.9°)	−62.6° (± 4.2°)	−43.5° (± 22.3°)	–	0.202
c-(Tyr-m-Phe-p)-L-OH	–	−31.7° (± 8.2°)	56.9° (± 5.9°)	62.7° (± 10.5°)	176.3° (± 26.2°)	148.3° (± 11.1°)	32.0° (± 2.5°)	−70.2° (± 49.9°)	−71.3° (± 51.5°)	–	0.068
c-(Tyr-m-Tyr-m)-L-NH₂	–	−56.3° (± 56.4°)	91.5° (± 66.3°)	5.1° (± 6.3°)	−99.1° (± 14.3°)	16.1° (± 40.0°)	−40.5° (± 39.5°)	137.3° (± 47.7°)	−65.2° (± 68.9°)	–	0.115
c-(Phe-p-Tyr-m)-L-NH₂	–	−53.2° (± 35.8°)	87.3° (± 87.8°)	−34.0° (± 75.3°)	−101.0° (± 51.9°)	−33.6° (± 43.1°)	−57.3° (± 21.9°)	−30.7° (± 17.6°)	−71.3° (± 64.7°)	–	0.398
c-(Phe-p-Phe-p)-L-NH₂	–	−25.9° (± 0.7°)	−164.0° (± 1.5°)	−46.3° (± 2.0°)	78.9° (± 1.4°)	−15.2° (± 3.6°)	−48.5° (± 4.3°)	−16.5° (± 0.8°)	36.9° (± 2.2°)	–	0.015
c-(Phe-m-Phe-p)-L-NH₂	–	133.5° (± 8.0°)	−173.4° (± 50.7°)	51.7° (± 70.6°)	−63.9° (± 37.3°)	40.1° (± 57.4°)	−148.3° (± 36.7°)	100.2° (± 67.5°)	−27.1° (± 71.6°)	–	0.532
c-(Phe-p-Phe-m)-L-NH₂	–	−139.7° (± 85.9°)	168.9° (± 96.3°)	27.9° (± 86.3°)	−168.3° (± 73.6°)	129.9° (± 79.3°)	−156.6° (± 99.0°)	57.4° (± 68.6°)	−32.9° (± 70.4°)	–	0.571
c-(Phe-m-Phe-m)-L-NH₂	–	−16.7° (± 76.4°)	−131.0° (± 67.2°)	−66.5° (± 39.9°)	−143.5° (± 53.2°)	20.7° (± 13.4°)	−130.0° (± 13.3°)	−17.9° (± 40.6°)	−155.9° (± 57.8°)	–	0.323

Peptide

Residue

RMSD^a
[Å]

c-(Tyr-m-Phe-p)-L-NH₂

–

135.0°

(± 10.0°)

126.4°

(± 11.9°)

24.7°

(± 4.1°)

−89.7°

(± 5.5°)

−16.8°

(± 14.2°)

−94.4°

(± 20.1°)

3.8°

(± 5.3°)

−48.9°

(± 8.5°)

–

0.073

c-(Tyr-m-Phe-m)-L-NH₂

–

−101.5°

(± 33.8°)

176.7°

(± 42.5°)

−11.2°

(± 5.6°)

−100.6°

(± 7.4°)

−84.5°

(± 5.0°)

−67.0°

(± 3.6°)

−35.4°

(± 32.6°)

−25.1°

(± 59.9°)

–

0.064

c-(Tyr-m-Phe-p)-M-NH₂

–

−125.8°

(± 44.2°)

94.6°

(± 31.7°)

−20.3°

(± 65.8°)

−13.1°

(± 55.0°)

−11.8°

(± 3.0°)

−157.0°

(± 11.9°)

−62.6°

(± 4.2°)

−43.5°

(± 22.3°)

–

0.202

c-(Tyr-m-Phe-p)-L-OH

–

−31.7°

(± 8.2°)

56.9°

(± 5.9°)

62.7°

(± 10.5°)

176.3°

(± 26.2°)

148.3°

(± 11.1°)

32.0°

(± 2.5°)

−70.2°

(± 49.9°)

−71.3°

(± 51.5°)

–

0.068

c-(Tyr-m-Tyr-m)-L-NH₂

–

−56.3°

(± 56.4°)

91.5°

(± 66.3°)

5.1°

(± 6.3°)

−99.1°

(± 14.3°)

16.1°

(± 40.0°)

−40.5°

(± 39.5°)

137.3°

(± 47.7°)

−65.2°

(± 68.9°)

–

0.115

c-(Phe-p-Tyr-m)-L-NH₂

–

−53.2°

(± 35.8°)

87.3°

(± 87.8°)

−34.0°

(± 75.3°)

−101.0°

(± 51.9°)

−33.6°

(± 43.1°)

−57.3°

(± 21.9°)

−30.7°

(± 17.6°)

−71.3°

(± 64.7°)

–

0.398

c-(Phe-p-Phe-p)-L-NH₂

–

−25.9°

(± 0.7°)

−164.0°

(± 1.5°)

−46.3°

(± 2.0°)

78.9°

(± 1.4°)

−15.2°

(± 3.6°)

−48.5°

(± 4.3°)

−16.5°

(± 0.8°)

36.9°

(± 2.2°)

–

0.015

c-(Phe-m-Phe-p)-L-NH₂

–

133.5°

(± 8.0°)

−173.4°

(± 50.7°)

51.7°

(± 70.6°)

−63.9°

(± 37.3°)

40.1°

(± 57.4°)

−148.3°

(± 36.7°)

100.2°

(± 67.5°)

−27.1°

(± 71.6°)

–

0.532

c-(Phe-p-Phe-m)-L-NH₂

–

−139.7°

(± 85.9°)

168.9°

(± 96.3°)

27.9°

(± 86.3°)

−168.3°

(± 73.6°)

129.9°

(± 79.3°)

−156.6°

(± 99.0°)

57.4°

(± 68.6°)

−32.9°

(± 70.4°)

–

0.571

c-(Phe-m-Phe-m)-L-NH₂

–

−16.7°

(± 76.4°)

−131.0°

(± 67.2°)

−66.5°

(± 39.9°)

−143.5°

(± 53.2°)

20.7°

(± 13.4°)

−130.0°

(± 13.3°)

−17.9°

(± 40.6°)

−155.9°

(± 57.8°)

–

0.323

^aRMSD of atomic positions of the ensemble, calculated using backbone atoms of residues 1–4