============================================================================= 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. TYR 1 0.840 0.283 2.973 2.716 -99.200 -91.000 PHE 4 1.000 4.068 1.246 -0.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA46 TYR 1 HA 0.03 -0.02 0.18 -0.75 4.56 4.00 1plwA46 TYR 1 HB2 -0.01 0.07 0.06 -0.04 3.06 3.14 1plwA46 TYR 1 HB3 -0.03 -0.05 -0.02 -0.04 2.98 2.84 1plwA46 TYR 1 HD2 -0.07 -0.04 0.04 -0.04 7.15 7.05 1plwA46 TYR 1 HE2 -0.19 0.01 0.04 -0.04 6.85 6.66 1plwA46 GLY 2 H -1.09 0.09 0.09 -0.55 8.43 6.97 1plwA46 GLY 2 HA2 -0.07 0.12 0.34 -0.51 4.01 3.89 1plwA46 GLY 2 HA3 -0.09 -0.03 0.30 -0.51 4.01 3.67 1plwA46 GLY 3 H 0.14 -0.04 -0.45 -0.55 8.43 7.53 1plwA46 GLY 3 HA2 0.03 -0.05 0.21 -0.51 4.01 3.69 1plwA46 GLY 3 HA3 0.05 0.18 0.33 -0.51 4.01 4.06 1plwA46 PHE 4 H -0.33 -0.11 -0.08 -0.55 8.34 7.26 1plwA46 PHE 4 HA 0.02 0.30 0.87 -0.75 4.62 5.06 1plwA46 PHE 4 HB2 0.01 0.04 -0.03 -0.04 3.15 3.14 1plwA46 PHE 4 HB3 -0.01 0.08 -0.12 -0.04 3.06 2.97 1plwA46 PHE 4 HD2 -0.03 0.03 -0.19 -0.04 7.28 7.05 1plwA46 PHE 4 HE2 -0.02 0.01 -0.00 -0.04 7.38 7.33 1plwA46 PHE 4 HZ 0.18 0.03 0.01 -0.04 7.32 7.50 1plwA46 MET 5 H -1.28 -0.07 0.01 -0.55 8.47 6.59 1plwA46 MET 5 HA 0.01 0.17 0.27 -0.75 4.52 4.22 1plwA46 MET 5 HB2 -0.12 0.06 0.06 -0.04 2.15 2.10 1plwA46 MET 5 HB3 -0.31 0.01 0.05 -0.04 2.03 1.74 1plwA46 MET 5 HG2 -0.78 -0.14 0.07 -0.04 2.63 1.74 1plwA46 MET 5 HG3 -0.27 0.06 0.01 -0.04 2.56 2.32 1plwA46 MET 5 HE3 0.02 0.01 0.01 -0.04 2.10 2.10