============================================================================= 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 -2.559 2.305 1.402 -99.200 -91.000 PHE 4 1.000 3.645 2.816 -1.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA1 TYR 1 HA 0.29 -0.13 0.20 -0.75 4.56 4.16 1plwA1 TYR 1 HB2 0.06 0.03 0.06 -0.04 3.06 3.17 1plwA1 TYR 1 HB3 0.03 0.06 -0.05 -0.04 2.98 2.97 1plwA1 TYR 1 HD2 -0.01 0.07 -0.01 -0.04 7.15 7.16 1plwA1 TYR 1 HE2 -0.04 0.06 -0.01 -0.04 6.85 6.81 1plwA1 GLY 2 H -1.47 -0.04 0.13 -0.55 8.43 6.50 1plwA1 GLY 2 HA2 -0.23 0.06 0.32 -0.51 4.01 3.65 1plwA1 GLY 2 HA3 -0.48 0.18 0.53 -0.51 4.01 3.74 1plwA1 GLY 3 H -1.63 -0.13 0.16 -0.55 8.43 6.28 1plwA1 GLY 3 HA2 -0.59 0.01 0.30 -0.51 4.01 3.22 1plwA1 GLY 3 HA3 -0.46 0.29 0.97 -0.51 4.01 4.30 1plwA1 PHE 4 H -0.80 -0.17 0.17 -0.55 8.34 6.98 1plwA1 PHE 4 HA -0.07 0.27 0.89 -0.75 4.62 4.95 1plwA1 PHE 4 HB2 -0.06 0.00 -0.06 -0.04 3.15 2.99 1plwA1 PHE 4 HB3 -0.05 0.06 0.03 -0.04 3.06 3.05 1plwA1 PHE 4 HD2 -0.09 0.03 -0.08 -0.04 7.28 7.10 1plwA1 PHE 4 HE2 -0.06 0.09 -0.15 -0.04 7.38 7.22 1plwA1 PHE 4 HZ -0.05 0.40 -0.32 -0.04 7.32 7.31 1plwA1 MET 5 H 0.00 -0.19 0.07 -0.55 8.47 7.81 1plwA1 MET 5 HA 0.06 0.19 0.32 -0.75 4.52 4.34 1plwA1 MET 5 HB2 0.06 -0.00 0.09 -0.04 2.15 2.25 1plwA1 MET 5 HB3 0.06 0.07 0.07 -0.04 2.03 2.19 1plwA1 MET 5 HG2 0.19 -0.14 0.06 -0.04 2.63 2.70 1plwA1 MET 5 HG3 0.15 0.03 0.05 -0.04 2.56 2.75 1plwA1 MET 5 HE3 0.08 -0.00 -0.04 -0.04 2.10 2.09