============================================================================= 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 -1.150 4.029 1.492 -99.200 -91.000 PHE 4 1.000 3.688 1.324 -0.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA19 TYR 1 HA 0.31 -0.10 0.17 -0.75 4.56 4.18 1plwA19 TYR 1 HB2 0.20 0.01 0.06 -0.04 3.06 3.29 1plwA19 TYR 1 HB3 0.10 0.05 0.01 -0.04 2.98 3.09 1plwA19 TYR 1 HD2 0.16 0.07 -0.07 -0.04 7.15 7.27 1plwA19 TYR 1 HE2 -0.06 0.06 0.02 -0.04 6.85 6.83 1plwA19 GLY 2 H -0.97 -0.16 0.11 -0.55 8.43 6.86 1plwA19 GLY 2 HA2 -0.32 0.05 0.27 -0.51 4.01 3.50 1plwA19 GLY 2 HA3 -0.13 0.19 0.53 -0.51 4.01 4.08 1plwA19 GLY 3 H -1.36 -0.03 0.16 -0.55 8.43 6.65 1plwA19 GLY 3 HA2 -0.28 -0.04 0.36 -0.51 4.01 3.54 1plwA19 GLY 3 HA3 -0.16 0.17 0.46 -0.51 4.01 3.97 1plwA19 PHE 4 H -0.55 -0.10 0.07 -0.55 8.34 7.21 1plwA19 PHE 4 HA -0.07 0.31 0.86 -0.75 4.62 4.98 1plwA19 PHE 4 HB2 -0.04 0.06 -0.03 -0.04 3.15 3.10 1plwA19 PHE 4 HB3 -0.08 0.08 -0.13 -0.04 3.06 2.89 1plwA19 PHE 4 HD2 -0.12 -0.03 -0.13 -0.04 7.28 6.96 1plwA19 PHE 4 HE2 0.12 0.01 0.03 -0.04 7.38 7.49 1plwA19 PHE 4 HZ 0.12 0.05 0.02 -0.04 7.32 7.47 1plwA19 MET 5 H -1.18 -0.09 0.05 -0.55 8.47 6.70 1plwA19 MET 5 HA -0.09 0.17 0.27 -0.75 4.52 4.11 1plwA19 MET 5 HB2 -0.36 -0.02 0.09 -0.04 2.15 1.82 1plwA19 MET 5 HB3 -0.15 0.06 0.07 -0.04 2.03 1.97 1plwA19 MET 5 HG2 -0.18 0.05 -0.01 -0.04 2.63 2.44 1plwA19 MET 5 HG3 -1.38 -0.08 0.07 -0.04 2.56 1.13 1plwA19 MET 5 HE3 0.07 0.01 0.00 -0.04 2.10 2.15