============================================================================= 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 -0.431 3.047 2.329 -99.200 -91.000 PHE 4 1.000 4.101 0.899 -0.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA71 TYR 1 HA 0.04 -0.02 0.18 -0.75 4.56 4.01 1plwA71 TYR 1 HB2 0.02 0.06 0.07 -0.04 3.06 3.17 1plwA71 TYR 1 HB3 0.03 -0.04 -0.01 -0.04 2.98 2.92 1plwA71 TYR 1 HD2 0.05 -0.03 0.05 -0.04 7.15 7.17 1plwA71 TYR 1 HE2 0.13 0.00 0.04 -0.04 6.85 6.98 1plwA71 GLY 2 H -1.12 0.10 0.09 -0.55 8.43 6.95 1plwA71 GLY 2 HA2 -0.11 0.12 0.35 -0.51 4.01 3.85 1plwA71 GLY 2 HA3 -0.22 -0.03 0.30 -0.51 4.01 3.55 1plwA71 GLY 3 H 0.25 -0.04 -0.49 -0.55 8.43 7.60 1plwA71 GLY 3 HA2 0.14 -0.00 0.21 -0.51 4.01 3.84 1plwA71 GLY 3 HA3 0.09 0.16 0.35 -0.51 4.01 4.09 1plwA71 PHE 4 H 0.21 -0.11 -0.08 -0.55 8.34 7.81 1plwA71 PHE 4 HA 0.02 0.29 0.87 -0.75 4.62 5.05 1plwA71 PHE 4 HB2 0.01 0.03 0.00 -0.04 3.15 3.16 1plwA71 PHE 4 HB3 -0.01 0.04 -0.14 -0.04 3.06 2.90 1plwA71 PHE 4 HD2 0.01 -0.03 -0.12 -0.04 7.28 7.10 1plwA71 PHE 4 HE2 0.20 0.01 -0.03 -0.04 7.38 7.52 1plwA71 PHE 4 HZ 0.11 0.02 -0.01 -0.04 7.32 7.40 1plwA71 MET 5 H -0.95 -0.08 0.01 -0.55 8.47 6.90 1plwA71 MET 5 HA -0.43 0.16 0.25 -0.75 4.52 3.74 1plwA71 MET 5 HB2 -0.42 -0.02 0.07 -0.04 2.15 1.73 1plwA71 MET 5 HB3 -0.31 0.06 0.05 -0.04 2.03 1.80 1plwA71 MET 5 HG2 -1.12 0.05 -0.02 -0.04 2.63 1.49 1plwA71 MET 5 HG3 -1.52 -0.07 0.04 -0.04 2.56 0.97 1plwA71 MET 5 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08