============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 2 1.000 7.828 20.304 11.155 -99.200 -91.000 TYR 4 0.840 6.424 24.081 15.382 -99.200 -91.000 TYR 7 0.840 1.413 28.184 4.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1duyC1 LEU 2 HA 0.06 -0.11 0.21 -0.75 4.35 3.75 1duyC1 LEU 2 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 1duyC1 LEU 2 HB3 0.02 0.14 -0.13 -0.04 1.64 1.62 1duyC1 LEU 2 HG 0.01 -0.03 0.02 -0.04 1.64 1.61 1duyC1 LEU 2 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1duyC1 LEU 2 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 1duyC1 PHE 3 H 0.20 0.05 0.09 -0.55 8.34 8.13 1duyC1 PHE 3 HA 0.04 0.03 0.49 -0.75 4.62 4.42 1duyC1 PHE 3 HB2 0.02 0.00 0.14 -0.04 3.15 3.27 1duyC1 PHE 3 HB3 0.01 0.03 0.09 -0.04 3.06 3.15 1duyC1 PHE 3 HD2 0.06 0.07 0.04 -0.04 7.28 7.41 1duyC1 PHE 3 HE2 0.07 0.05 -0.03 -0.04 7.38 7.43 1duyC1 PHE 3 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1duyC1 GLY 4 H -0.32 0.08 0.18 -0.55 8.43 7.83 1duyC1 GLY 4 HA2 -0.27 0.21 0.68 -0.51 4.01 4.11 1duyC1 GLY 4 HA3 -0.40 0.00 0.34 -0.51 4.01 3.45 1duyC1 TYR 5 H -1.26 0.06 -0.18 -0.55 8.29 6.36 1duyC1 TYR 5 HA -0.27 0.31 1.14 -0.75 4.56 4.98 1duyC1 TYR 5 HB2 -0.90 -0.06 0.03 -0.04 3.06 2.08 1duyC1 TYR 5 HB3 -0.19 0.10 -0.00 -0.04 2.98 2.85 1duyC1 TYR 5 HD2 -0.43 -0.05 -0.02 -0.04 7.15 6.61 1duyC1 TYR 5 HE2 -0.10 -0.01 -0.02 -0.04 6.85 6.68 1duyC1 PRO 6 HA -0.13 0.02 0.34 -0.51 4.44 4.16 1duyC1 PRO 6 HB2 0.11 -0.00 0.03 -0.04 2.28 2.37 1duyC1 PRO 6 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1duyC1 PRO 6 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 1duyC1 PRO 6 HG3 -0.05 0.06 0.07 -0.04 2.03 2.08 1duyC1 PRO 6 HD2 0.12 0.08 0.18 -0.04 3.68 4.02 1duyC1 PRO 6 HD3 -0.14 0.22 0.31 -0.04 3.65 4.00 1duyC1 VAL 7 H -0.24 0.22 0.14 -0.55 8.24 7.81 1duyC1 VAL 7 HA 0.06 0.12 0.73 -0.75 4.13 4.28 1duyC1 VAL 7 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 1duyC1 VAL 7 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1duyC1 VAL 7 HG23 0.25 0.08 -0.22 -0.04 0.95 1.01 1duyC1 TYR 8 H 0.18 0.23 0.10 -0.55 8.29 8.25 1duyC1 TYR 8 HA 0.03 0.15 0.94 -0.75 4.56 4.92 1duyC1 TYR 8 HB2 0.02 -0.01 0.06 -0.04 3.06 3.09 1duyC1 TYR 8 HB3 0.02 0.10 0.01 -0.04 2.98 3.07 1duyC1 TYR 8 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 1duyC1 TYR 8 HE2 0.02 0.01 -0.06 -0.04 6.85 6.77 1duyC1 VAL 9 H 0.11 0.10 0.04 -0.55 8.24 7.94 1duyC1 VAL 9 HA 0.06 0.17 0.37 -0.75 4.13 3.98 1duyC1 VAL 9 HB 0.04 0.03 0.06 -0.04 2.12 2.21 1duyC1 VAL 9 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 1duyC1 VAL 9 HG23 0.05 0.00 0.05 -0.04 0.95 1.02