============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 4 1.000 24.305 10.167 32.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a8kF1 ARG 1 HA 0.01 -0.02 0.21 -0.75 4.34 3.78 1a8kF1 ARG 1 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1a8kF1 ARG 1 HB3 0.01 -0.00 -0.04 -0.04 1.80 1.73 1a8kF1 ARG 1 HG2 0.01 0.00 0.04 -0.04 1.67 1.68 1a8kF1 ARG 1 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 1a8kF1 ARG 1 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1a8kF1 ARG 1 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 1a8kF1 VAL 2 H 0.03 0.23 0.01 -0.55 8.24 7.96 1a8kF1 VAL 2 HA 0.04 0.12 0.87 -0.75 4.13 4.41 1a8kF1 VAL 2 HB 0.04 0.02 0.18 -0.04 2.12 2.31 1a8kF1 VAL 2 HG13 0.06 -0.02 0.02 -0.04 0.97 0.98 1a8kF1 VAL 2 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.73 1a8kF1 LEU 3 H 0.04 0.21 -0.04 -0.55 8.37 8.04 1a8kF1 LEU 3 HA 0.05 0.27 0.63 -0.75 4.35 4.54 1a8kF1 LEU 3 HB2 0.02 -0.00 0.08 -0.04 1.64 1.69 1a8kF1 LEU 3 HB3 0.00 0.01 0.12 -0.04 1.64 1.74 1a8kF1 LEU 3 HG 0.03 -0.10 -0.34 -0.04 1.64 1.18 1a8kF1 LEU 3 HD13 0.01 0.03 -0.09 -0.04 0.93 0.84 1a8kF1 LEU 3 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1a8kF1 PHE 4 H 0.20 0.16 -0.54 -0.55 8.34 7.59 1a8kF1 PHE 4 HA 0.00 0.00 0.38 -0.75 4.62 4.25 1a8kF1 PHE 4 HB2 0.00 -0.01 0.04 -0.04 3.15 3.14 1a8kF1 PHE 4 HB3 0.00 0.05 0.09 -0.04 3.06 3.16 1a8kF1 PHE 4 HD2 0.00 0.02 -0.03 -0.04 7.28 7.23 1a8kF1 PHE 4 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.26 1a8kF1 PHE 4 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 1a8kF1 GLU 5 H -0.44 0.20 0.17 -0.55 8.60 7.98 1a8kF1 GLU 5 HA -0.45 0.07 0.80 -0.75 4.29 3.96 1a8kF1 GLU 5 HB2 -0.14 -0.02 0.06 -0.04 2.09 1.95 1a8kF1 GLU 5 HB3 -0.13 0.12 -0.30 -0.04 1.99 1.64 1a8kF1 GLU 5 HG2 -0.09 0.00 0.02 -0.04 2.34 2.23 1a8kF1 GLU 5 HG3 -0.15 -0.05 0.18 -0.04 2.34 2.28 1a8kF1 ALA 6 H -0.42 0.14 -0.00 -0.55 8.40 7.57 1a8kF1 ALA 6 HA -0.20 0.25 0.74 -0.75 4.34 4.37 1a8kF1 ALA 6 HB3 -0.14 0.02 -0.02 -0.04 1.41 1.23