============================================================================= 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 -2.552 2.976 0.500 -99.200 -91.000 PHE 4 1.000 4.418 1.211 -0.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA29 TYR 1 HA 0.08 -0.11 0.20 -0.75 4.56 3.97 1plwA29 TYR 1 HB2 0.00 0.00 0.05 -0.04 3.06 3.08 1plwA29 TYR 1 HB3 0.01 0.05 -0.01 -0.04 2.98 2.99 1plwA29 TYR 1 HD2 -0.04 0.05 -0.08 -0.04 7.15 7.04 1plwA29 TYR 1 HE2 -0.09 0.04 -0.06 -0.04 6.85 6.69 1plwA29 GLY 2 H -1.02 -0.17 0.14 -0.55 8.43 6.84 1plwA29 GLY 2 HA2 -0.29 0.24 0.76 -0.51 4.01 4.21 1plwA29 GLY 2 HA3 -0.17 0.02 0.24 -0.51 4.01 3.59 1plwA29 GLY 3 H -0.93 -0.17 0.19 -0.55 8.43 6.98 1plwA29 GLY 3 HA2 -0.13 -0.01 0.31 -0.51 4.01 3.67 1plwA29 GLY 3 HA3 -0.18 0.27 0.85 -0.51 4.01 4.44 1plwA29 PHE 4 H -0.51 -0.17 0.17 -0.55 8.34 7.27 1plwA29 PHE 4 HA -0.03 0.28 0.90 -0.75 4.62 5.02 1plwA29 PHE 4 HB2 -0.03 0.05 0.00 -0.04 3.15 3.14 1plwA29 PHE 4 HB3 -0.06 0.03 -0.05 -0.04 3.06 2.93 1plwA29 PHE 4 HD2 -0.06 0.02 -0.12 -0.04 7.28 7.07 1plwA29 PHE 4 HE2 -0.01 0.03 0.01 -0.04 7.38 7.37 1plwA29 PHE 4 HZ 0.02 0.04 0.02 -0.04 7.32 7.36 1plwA29 MET 5 H -1.35 -0.16 0.08 -0.55 8.47 6.49 1plwA29 MET 5 HA -0.01 0.17 0.28 -0.75 4.52 4.21 1plwA29 MET 5 HB2 -0.14 0.07 0.07 -0.04 2.15 2.11 1plwA29 MET 5 HB3 -0.26 0.03 0.07 -0.04 2.03 1.83 1plwA29 MET 5 HG2 -0.31 0.07 0.06 -0.04 2.63 2.41 1plwA29 MET 5 HG3 -1.15 -0.16 0.14 -0.04 2.56 1.34 1plwA29 MET 5 HE3 -0.11 -0.05 -0.09 -0.04 2.10 1.81