============================================================================= 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 -0.068 3.006 2.584 -99.200 -91.000 PHE 4 1.000 3.630 1.458 -0.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA3 TYR 1 HA 0.04 -0.01 0.18 -0.75 4.56 4.01 1plwA3 TYR 1 HB2 -0.01 0.07 0.06 -0.04 3.06 3.14 1plwA3 TYR 1 HB3 -0.04 -0.06 -0.02 -0.04 2.98 2.82 1plwA3 TYR 1 HD2 -0.10 -0.06 0.05 -0.04 7.15 6.99 1plwA3 TYR 1 HE2 -0.33 0.01 0.04 -0.04 6.85 6.53 1plwA3 GLY 2 H -0.95 0.09 0.09 -0.55 8.43 7.12 1plwA3 GLY 2 HA2 -0.01 0.13 0.35 -0.51 4.01 3.97 1plwA3 GLY 2 HA3 0.13 -0.03 0.30 -0.51 4.01 3.90 1plwA3 GLY 3 H 0.18 -0.04 -0.44 -0.55 8.43 7.59 1plwA3 GLY 3 HA2 0.02 -0.05 0.21 -0.51 4.01 3.68 1plwA3 GLY 3 HA3 0.06 0.17 0.33 -0.51 4.01 4.06 1plwA3 PHE 4 H -0.43 -0.13 -0.11 -0.55 8.34 7.12 1plwA3 PHE 4 HA 0.02 0.30 0.85 -0.75 4.62 5.04 1plwA3 PHE 4 HB2 0.02 0.04 -0.04 -0.04 3.15 3.12 1plwA3 PHE 4 HB3 -0.00 0.10 -0.10 -0.04 3.06 3.01 1plwA3 PHE 4 HD2 -0.02 0.04 -0.20 -0.04 7.28 7.06 1plwA3 PHE 4 HE2 -0.24 -0.01 0.02 -0.04 7.38 7.11 1plwA3 PHE 4 HZ 0.20 0.03 0.01 -0.04 7.32 7.53 1plwA3 MET 5 H -0.93 -0.10 0.00 -0.55 8.47 6.90 1plwA3 MET 5 HA 0.00 0.16 0.25 -0.75 4.52 4.18 1plwA3 MET 5 HB2 -0.27 0.01 0.06 -0.04 2.15 1.90 1plwA3 MET 5 HB3 -0.10 0.06 0.05 -0.04 2.03 2.00 1plwA3 MET 5 HG2 -0.08 0.04 -0.02 -0.04 2.63 2.53 1plwA3 MET 5 HG3 -1.22 -0.10 0.06 -0.04 2.56 1.25 1plwA3 MET 5 HE3 0.15 0.01 -0.00 -0.04 2.10 2.22