============================================================================= 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 0.347 4.075 3.270 -99.200 -91.000 PHE 4 1.000 4.106 0.979 -0.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA64 TYR 1 HA 0.05 -0.00 0.17 -0.75 4.56 4.02 1plwA64 TYR 1 HB2 0.04 0.07 0.06 -0.04 3.06 3.19 1plwA64 TYR 1 HB3 0.06 -0.15 -0.02 -0.04 2.98 2.83 1plwA64 TYR 1 HD2 0.16 -0.06 0.05 -0.04 7.15 7.26 1plwA64 TYR 1 HE2 0.18 0.03 0.03 -0.04 6.85 7.05 1plwA64 GLY 2 H -0.45 0.10 0.08 -0.55 8.43 7.61 1plwA64 GLY 2 HA2 -0.01 0.10 0.32 -0.51 4.01 3.91 1plwA64 GLY 2 HA3 0.06 -0.03 0.29 -0.51 4.01 3.82 1plwA64 GLY 3 H 0.37 -0.08 -0.58 -0.55 8.43 7.59 1plwA64 GLY 3 HA2 0.09 -0.06 0.21 -0.51 4.01 3.74 1plwA64 GLY 3 HA3 0.10 0.19 0.42 -0.51 4.01 4.20 1plwA64 PHE 4 H 0.18 -0.11 -0.01 -0.55 8.34 7.85 1plwA64 PHE 4 HA 0.03 0.31 0.87 -0.75 4.62 5.08 1plwA64 PHE 4 HB2 0.03 0.05 -0.02 -0.04 3.15 3.18 1plwA64 PHE 4 HB3 0.05 0.03 -0.12 -0.04 3.06 2.98 1plwA64 PHE 4 HD2 0.11 -0.01 -0.09 -0.04 7.28 7.24 1plwA64 PHE 4 HE2 0.15 0.02 -0.01 -0.04 7.38 7.50 1plwA64 PHE 4 HZ 0.03 0.03 0.00 -0.04 7.32 7.35 1plwA64 MET 5 H -1.45 -0.07 0.03 -0.55 8.47 6.43 1plwA64 MET 5 HA -0.29 0.22 0.44 -0.75 4.52 4.14 1plwA64 MET 5 HB2 -0.34 0.06 0.06 -0.04 2.15 1.88 1plwA64 MET 5 HB3 -1.09 0.00 0.03 -0.04 2.03 0.93 1plwA64 MET 5 HG2 -0.92 -0.12 0.07 -0.04 2.63 1.63 1plwA64 MET 5 HG3 -0.37 0.05 0.03 -0.04 2.56 2.23 1plwA64 MET 5 HE3 -0.13 0.01 0.01 -0.04 2.10 1.95