============================================================================= 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 -0.428 4.017 2.639 -99.200 -91.000 PHE 4 1.000 3.567 1.389 -0.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA56 TYR 1 HA 0.04 -0.02 0.17 -0.75 4.56 3.99 1plwA56 TYR 1 HB2 -0.00 0.06 0.06 -0.04 3.06 3.14 1plwA56 TYR 1 HB3 -0.02 -0.07 -0.02 -0.04 2.98 2.82 1plwA56 TYR 1 HD2 -0.05 -0.07 0.05 -0.04 7.15 7.04 1plwA56 TYR 1 HE2 0.04 0.02 0.04 -0.04 6.85 6.91 1plwA56 GLY 2 H -0.81 0.09 0.09 -0.55 8.43 7.25 1plwA56 GLY 2 HA2 0.00 0.12 0.36 -0.51 4.01 3.98 1plwA56 GLY 2 HA3 0.12 -0.04 0.30 -0.51 4.01 3.88 1plwA56 GLY 3 H 0.24 -0.03 -0.36 -0.55 8.43 7.74 1plwA56 GLY 3 HA2 0.00 -0.01 0.22 -0.51 4.01 3.71 1plwA56 GLY 3 HA3 0.06 0.16 0.32 -0.51 4.01 4.05 1plwA56 PHE 4 H -0.41 -0.10 -0.07 -0.55 8.34 7.20 1plwA56 PHE 4 HA 0.03 0.28 0.85 -0.75 4.62 5.03 1plwA56 PHE 4 HB2 0.02 0.02 -0.04 -0.04 3.15 3.11 1plwA56 PHE 4 HB3 0.01 0.09 -0.11 -0.04 3.06 3.02 1plwA56 PHE 4 HD2 0.02 0.01 -0.19 -0.04 7.28 7.09 1plwA56 PHE 4 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 1plwA56 PHE 4 HZ 0.21 0.03 0.01 -0.04 7.32 7.53 1plwA56 MET 5 H -1.04 -0.08 0.01 -0.55 8.47 6.82 1plwA56 MET 5 HA -0.01 0.16 0.25 -0.75 4.52 4.17 1plwA56 MET 5 HB2 -0.37 -0.02 0.07 -0.04 2.15 1.78 1plwA56 MET 5 HB3 -0.13 0.06 0.05 -0.04 2.03 1.98 1plwA56 MET 5 HG2 0.02 0.02 -0.03 -0.04 2.63 2.60 1plwA56 MET 5 HG3 -0.76 -0.04 0.04 -0.04 2.56 1.75 1plwA56 MET 5 HE3 0.21 0.01 -0.01 -0.04 2.10 2.27