============================================================================= 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 3 1.000 -3.811 1.400 -3.990 -99.200 -91.000 PHE 6 1.000 -9.167 -1.242 -1.137 -99.200 -91.000 TYR 7 0.840 -2.255 -8.299 1.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nouA4 ALA 1 HA 0.07 -0.06 0.27 -0.75 4.34 3.87 2nouA4 ALA 1 HB3 0.10 0.00 0.07 -0.04 1.41 1.54 2nouA4 LYS 2 H 0.00 0.18 0.15 -0.55 8.42 8.20 2nouA4 LYS 2 HA -0.09 0.20 0.69 -0.75 4.32 4.36 2nouA4 LYS 2 HB2 -0.16 0.01 0.12 -0.04 1.87 1.80 2nouA4 LYS 2 HB3 -0.33 0.02 0.08 -0.04 1.79 1.52 2nouA4 LYS 2 HG2 -0.16 0.03 0.03 -0.04 1.46 1.32 2nouA4 LYS 2 HG3 -0.09 0.06 -0.05 -0.04 1.46 1.34 2nouA4 LYS 2 HD2 -0.05 0.00 0.01 -0.04 1.69 1.61 2nouA4 LYS 2 HD3 -0.09 -0.00 0.03 -0.04 1.68 1.57 2nouA4 LYS 2 HE2 -0.07 0.00 0.00 -0.04 2.99 2.89 2nouA4 LYS 2 HE3 -0.07 0.02 -0.01 -0.04 2.99 2.89 2nouA4 PHE 3 H 0.20 0.10 -0.09 -0.55 8.34 7.99 2nouA4 PHE 3 HA 0.36 0.13 0.44 -0.75 4.62 4.79 2nouA4 PHE 3 HB2 0.08 -0.03 0.08 -0.04 3.15 3.24 2nouA4 PHE 3 HB3 0.12 0.08 -0.06 -0.04 3.06 3.15 2nouA4 PHE 3 HD2 0.11 -0.01 0.06 -0.04 7.28 7.40 2nouA4 PHE 3 HE2 0.04 0.02 0.01 -0.04 7.38 7.41 2nouA4 PHE 3 HZ 0.04 0.02 0.00 -0.04 7.32 7.35 2nouA4 ASP 4 H 0.17 0.20 -0.47 -0.55 8.40 7.75 2nouA4 ASP 4 HA 0.21 0.15 0.57 -0.75 4.63 4.80 2nouA4 ASP 4 HB2 0.07 0.02 0.06 -0.04 2.71 2.82 2nouA4 ASP 4 HB3 0.10 -0.03 0.03 -0.04 2.70 2.76 2nouA4 LYS 5 H 0.04 0.13 -0.38 -0.55 8.42 7.65 2nouA4 LYS 5 HA 0.03 0.12 0.53 -0.75 4.32 4.24 2nouA4 LYS 5 HB2 -0.06 0.05 0.17 -0.04 1.87 1.99 2nouA4 LYS 5 HB3 -0.19 0.09 0.09 -0.04 1.79 1.73 2nouA4 LYS 5 HG2 -0.06 -0.01 0.04 -0.04 1.46 1.39 2nouA4 LYS 5 HG3 -0.03 0.01 0.06 -0.04 1.46 1.47 2nouA4 LYS 5 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 2nouA4 LYS 5 HD3 -0.12 -0.01 0.02 -0.04 1.68 1.52 2nouA4 LYS 5 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 2nouA4 LYS 5 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.91 2nouA4 PHE 6 H 0.14 0.28 -0.30 -0.55 8.34 7.90 2nouA4 PHE 6 HA 0.02 0.07 0.38 -0.75 4.62 4.34 2nouA4 PHE 6 HB2 0.09 0.16 0.11 -0.04 3.15 3.48 2nouA4 PHE 6 HB3 0.04 0.01 -0.06 -0.04 3.06 3.00 2nouA4 PHE 6 HD2 -0.06 -0.03 0.03 -0.04 7.28 7.19 2nouA4 PHE 6 HE2 -0.17 -0.02 -0.03 -0.04 7.38 7.12 2nouA4 PHE 6 HZ -0.09 -0.01 -0.02 -0.04 7.32 7.17 2nouA4 TYR 7 H 0.33 0.21 -0.47 -0.55 8.29 7.81 2nouA4 TYR 7 HA 0.09 0.06 0.48 -0.75 4.56 4.44 2nouA4 TYR 7 HB2 0.11 0.02 0.11 -0.04 3.06 3.25 2nouA4 TYR 7 HB3 0.06 0.12 -0.03 -0.04 2.98 3.09 2nouA4 TYR 7 HD2 0.05 0.02 0.04 -0.04 7.15 7.23 2nouA4 TYR 7 HE2 0.02 -0.01 0.01 -0.04 6.85 6.83 2nouA4 GLY 8 H 0.17 0.19 -0.41 -0.55 8.43 7.84 2nouA4 GLY 8 HA2 0.11 0.07 0.47 -0.51 4.01 4.15 2nouA4 GLY 8 HA3 0.08 0.01 0.30 -0.51 4.01 3.89 2nouA4 LEU 9 H 0.11 0.22 -0.29 -0.55 8.37 7.86 2nouA4 LEU 9 HA 0.05 0.11 0.61 -0.75 4.35 4.36 2nouA4 LEU 9 HB2 0.05 0.06 0.10 -0.04 1.64 1.81 2nouA4 LEU 9 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.66 2nouA4 LEU 9 HG 0.02 0.03 0.06 -0.04 1.64 1.71 2nouA4 LEU 9 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2nouA4 LEU 9 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2nouA4 MET 10 H 0.10 0.07 -0.52 -0.55 8.47 7.57 2nouA4 MET 10 HA 0.02 0.08 0.32 -0.75 4.52 4.20 2nouA4 MET 10 HB2 -0.02 0.08 0.15 -0.04 2.15 2.32 2nouA4 MET 10 HB3 -0.06 -0.05 0.07 -0.04 2.03 1.95 2nouA4 MET 10 HG2 0.02 0.04 -0.01 -0.04 2.63 2.64 2nouA4 MET 10 HG3 -0.12 -0.07 -0.02 -0.04 2.56 2.32 2nouA4 MET 10 HE3 -0.03 -0.01 -0.03 -0.04 2.10 2.00