============================================================================= 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 -1.955 1.931 2.192 -99.200 -91.000 PHE 4 1.000 3.873 2.929 -1.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA9 TYR 1 HA 0.23 -0.14 0.20 -0.75 4.56 4.10 1plwA9 TYR 1 HB2 0.05 0.03 0.06 -0.04 3.06 3.16 1plwA9 TYR 1 HB3 0.03 0.06 -0.05 -0.04 2.98 2.98 1plwA9 TYR 1 HD2 -0.01 0.06 -0.01 -0.04 7.15 7.15 1plwA9 TYR 1 HE2 -0.05 0.05 -0.01 -0.04 6.85 6.81 1plwA9 GLY 2 H -1.56 -0.03 0.13 -0.55 8.43 6.42 1plwA9 GLY 2 HA2 -0.31 0.06 0.31 -0.51 4.01 3.57 1plwA9 GLY 2 HA3 -0.56 0.19 0.55 -0.51 4.01 3.68 1plwA9 GLY 3 H -1.52 -0.13 0.16 -0.55 8.43 6.39 1plwA9 GLY 3 HA2 -0.58 0.01 0.30 -0.51 4.01 3.23 1plwA9 GLY 3 HA3 -0.49 0.28 0.93 -0.51 4.01 4.21 1plwA9 PHE 4 H -0.73 -0.18 0.14 -0.55 8.34 7.03 1plwA9 PHE 4 HA -0.06 0.27 0.88 -0.75 4.62 4.96 1plwA9 PHE 4 HB2 -0.05 -0.00 -0.06 -0.04 3.15 3.00 1plwA9 PHE 4 HB3 -0.05 0.06 0.02 -0.04 3.06 3.05 1plwA9 PHE 4 HD2 -0.07 0.02 -0.09 -0.04 7.28 7.10 1plwA9 PHE 4 HE2 -0.05 0.08 -0.19 -0.04 7.38 7.18 1plwA9 PHE 4 HZ -0.05 0.37 -0.21 -0.04 7.32 7.39 1plwA9 MET 5 H 0.08 -0.17 0.07 -0.55 8.47 7.91 1plwA9 MET 5 HA 0.07 0.23 0.45 -0.75 4.52 4.51 1plwA9 MET 5 HB2 0.07 0.06 0.07 -0.04 2.15 2.31 1plwA9 MET 5 HB3 0.10 0.05 0.04 -0.04 2.03 2.18 1plwA9 MET 5 HG2 0.14 0.08 0.05 -0.04 2.63 2.86 1plwA9 MET 5 HG3 0.15 -0.14 0.12 -0.04 2.56 2.66 1plwA9 MET 5 HE3 -0.21 -0.04 0.01 -0.04 2.10 1.82