============================================================================= 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 -1.862 3.186 1.228 -99.200 -91.000 PHE 4 1.000 4.128 1.179 -0.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA41 TYR 1 HA 0.39 -0.11 0.21 -0.75 4.56 4.29 1plwA41 TYR 1 HB2 0.09 -0.01 0.08 -0.04 3.06 3.18 1plwA41 TYR 1 HB3 0.06 0.05 0.04 -0.04 2.98 3.09 1plwA41 TYR 1 HD2 -0.11 0.02 -0.03 -0.04 7.15 6.99 1plwA41 TYR 1 HE2 -0.09 0.06 -0.02 -0.04 6.85 6.75 1plwA41 GLY 2 H -0.44 -0.17 0.15 -0.55 8.43 7.43 1plwA41 GLY 2 HA2 -0.52 0.15 0.46 -0.51 4.01 3.59 1plwA41 GLY 2 HA3 -0.18 0.08 0.30 -0.51 4.01 3.70 1plwA41 GLY 3 H -1.15 -0.12 0.16 -0.55 8.43 6.78 1plwA41 GLY 3 HA2 -0.12 0.03 0.32 -0.51 4.01 3.73 1plwA41 GLY 3 HA3 -0.16 0.20 0.62 -0.51 4.01 4.16 1plwA41 PHE 4 H -0.54 -0.16 0.12 -0.55 8.34 7.21 1plwA41 PHE 4 HA -0.02 0.28 0.88 -0.75 4.62 5.00 1plwA41 PHE 4 HB2 -0.01 0.04 -0.01 -0.04 3.15 3.13 1plwA41 PHE 4 HB3 -0.04 0.04 -0.08 -0.04 3.06 2.94 1plwA41 PHE 4 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.08 1plwA41 PHE 4 HE2 0.07 0.04 0.03 -0.04 7.38 7.47 1plwA41 PHE 4 HZ 0.07 0.06 0.03 -0.04 7.32 7.44 1plwA41 MET 5 H -1.23 -0.16 0.07 -0.55 8.47 6.61 1plwA41 MET 5 HA 0.02 0.27 0.59 -0.75 4.52 4.65 1plwA41 MET 5 HB2 -0.05 0.06 0.07 -0.04 2.15 2.18 1plwA41 MET 5 HB3 0.13 0.04 0.01 -0.04 2.03 2.17 1plwA41 MET 5 HG2 -0.23 0.07 0.05 -0.04 2.63 2.47 1plwA41 MET 5 HG3 -1.65 -0.17 0.13 -0.04 2.56 0.83 1plwA41 MET 5 HE3 -0.15 -0.04 0.03 -0.04 2.10 1.90