============================================================================= 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 -2.209 2.226 1.931 -99.200 -91.000 PHE 4 1.000 3.820 2.761 -1.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA10 TYR 1 HA 0.22 -0.14 0.20 -0.75 4.56 4.09 1plwA10 TYR 1 HB2 0.05 0.02 0.06 -0.04 3.06 3.16 1plwA10 TYR 1 HB3 0.03 0.06 -0.04 -0.04 2.98 2.99 1plwA10 TYR 1 HD2 -0.01 0.05 -0.01 -0.04 7.15 7.14 1plwA10 TYR 1 HE2 -0.05 0.05 -0.01 -0.04 6.85 6.79 1plwA10 GLY 2 H -1.70 -0.06 0.14 -0.55 8.43 6.27 1plwA10 GLY 2 HA2 -0.43 0.07 0.32 -0.51 4.01 3.45 1plwA10 GLY 2 HA3 -0.62 0.18 0.51 -0.51 4.01 3.57 1plwA10 GLY 3 H -1.52 -0.14 0.17 -0.55 8.43 6.40 1plwA10 GLY 3 HA2 -0.54 0.00 0.31 -0.51 4.01 3.27 1plwA10 GLY 3 HA3 -0.50 0.28 0.92 -0.51 4.01 4.19 1plwA10 PHE 4 H -0.71 -0.18 0.15 -0.55 8.34 7.04 1plwA10 PHE 4 HA -0.05 0.27 0.88 -0.75 4.62 4.97 1plwA10 PHE 4 HB2 -0.03 0.00 -0.08 -0.04 3.15 3.00 1plwA10 PHE 4 HB3 -0.04 0.06 0.02 -0.04 3.06 3.06 1plwA10 PHE 4 HD2 -0.05 0.02 -0.09 -0.04 7.28 7.12 1plwA10 PHE 4 HE2 -0.05 0.08 -0.18 -0.04 7.38 7.19 1plwA10 PHE 4 HZ -0.06 0.39 -0.28 -0.04 7.32 7.34 1plwA10 MET 5 H 0.10 -0.19 0.06 -0.55 8.47 7.90 1plwA10 MET 5 HA 0.09 0.21 0.37 -0.75 4.52 4.43 1plwA10 MET 5 HB2 0.10 0.02 0.08 -0.04 2.15 2.30 1plwA10 MET 5 HB3 0.09 0.07 0.06 -0.04 2.03 2.21 1plwA10 MET 5 HG2 0.14 0.08 0.02 -0.04 2.63 2.83 1plwA10 MET 5 HG3 0.27 -0.11 0.04 -0.04 2.56 2.72 1plwA10 MET 5 HE3 0.07 -0.06 0.10 -0.04 2.10 2.17