============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 1 1.000 18.737 -19.526 -26.260 -99.200 -91.000 PHE 3 1.000 23.494 -18.695 -29.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zbgI1 PHE 203 HA 0.06 -0.10 0.24 -0.75 4.62 4.06 1zbgI1 PHE 203 HB2 0.04 -0.02 0.04 -0.04 3.15 3.18 1zbgI1 PHE 203 HB3 0.05 -0.02 0.08 -0.04 3.06 3.13 1zbgI1 PHE 203 HD2 0.09 -0.00 -0.04 -0.04 7.28 7.28 1zbgI1 PHE 203 HE2 0.14 -0.00 -0.07 -0.04 7.38 7.40 1zbgI1 PHE 203 HZ -0.08 -0.01 -0.08 -0.04 7.32 7.11 1zbgI1 GLU 204 H -0.19 0.25 0.13 -0.55 8.60 8.25 1zbgI1 GLU 204 HA -0.44 0.09 0.67 -0.75 4.29 3.86 1zbgI1 GLU 204 HB2 -0.13 0.12 -0.20 -0.04 2.09 1.84 1zbgI1 GLU 204 HB3 -0.10 -0.03 -0.03 -0.04 1.99 1.79 1zbgI1 GLU 204 HG2 -0.24 0.01 0.09 -0.04 2.34 2.15 1zbgI1 GLU 204 HG3 -0.12 -0.01 -0.01 -0.04 2.34 2.15 1zbgI1 PHE 205 H -0.59 0.33 0.04 -0.55 8.34 7.57 1zbgI1 PHE 205 HA -0.12 0.18 0.38 -0.75 4.62 4.31 1zbgI1 PHE 205 HB2 -0.07 0.01 0.07 -0.04 3.15 3.12 1zbgI1 PHE 205 HB3 -0.20 0.11 -0.16 -0.04 3.06 2.77 1zbgI1 PHE 205 HD2 -0.45 -0.00 -0.12 -0.04 7.28 6.67 1zbgI1 PHE 205 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1zbgI1 PHE 205 HZ 0.02 0.00 -0.02 -0.04 7.32 7.29