============================================================================= 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 3 1.000 10.746 8.942 27.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vslB1 LYS 2 HA 0.03 -0.05 0.21 -0.75 4.32 3.76 2vslB1 LYS 2 HB2 0.03 -0.06 0.05 -0.04 1.87 1.85 2vslB1 LYS 2 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.76 2vslB1 LYS 2 HG2 0.06 0.27 -0.06 -0.04 1.46 1.69 2vslB1 LYS 2 HG3 0.03 -0.06 0.05 -0.04 1.46 1.45 2vslB1 LYS 2 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 2vslB1 LYS 2 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 2vslB1 LYS 2 HE2 0.02 -0.03 0.01 -0.04 2.99 2.96 2vslB1 LYS 2 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.93 2vslB1 PRO 3 HA -0.03 0.11 0.61 -0.51 4.44 4.61 2vslB1 PRO 3 HB2 -0.05 0.01 0.02 -0.04 2.28 2.22 2vslB1 PRO 3 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 2vslB1 PRO 3 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 2vslB1 PRO 3 HG3 -0.00 0.01 0.04 -0.04 2.03 2.04 2vslB1 PRO 3 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 2vslB1 PRO 3 HD3 0.01 0.11 0.11 -0.04 3.65 3.84 2vslB1 PHE 4 H -0.34 0.32 0.06 -0.55 8.34 7.83 2vslB1 PHE 4 HA 0.00 0.17 0.40 -0.75 4.62 4.44 2vslB1 PHE 4 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 2vslB1 PHE 4 HB3 0.00 0.14 -0.25 -0.04 3.06 2.91 2vslB1 PHE 4 HD2 0.00 0.07 -0.03 -0.04 7.28 7.27 2vslB1 PHE 4 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 2vslB1 PHE 4 HZ 0.00 -0.01 0.01 -0.04 7.32 7.27