============================================================================= 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 -2.193 2.911 0.336 -99.200 -91.000 PHE 4 1.000 3.379 1.646 -0.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA45 TYR 1 HA 0.24 -0.10 0.19 -0.75 4.56 4.13 1plwA45 TYR 1 HB2 -0.00 0.04 0.07 -0.04 3.06 3.12 1plwA45 TYR 1 HB3 0.01 0.05 -0.01 -0.04 2.98 3.00 1plwA45 TYR 1 HD2 -0.19 0.10 -0.01 -0.04 7.15 7.01 1plwA45 TYR 1 HE2 -0.22 0.07 0.04 -0.04 6.85 6.70 1plwA45 GLY 2 H -1.41 -0.14 0.13 -0.55 8.43 6.47 1plwA45 GLY 2 HA2 -0.21 0.13 0.36 -0.51 4.01 3.78 1plwA45 GLY 2 HA3 0.01 0.12 0.36 -0.51 4.01 3.98 1plwA45 GLY 3 H -2.31 0.03 0.15 -0.55 8.43 5.75 1plwA45 GLY 3 HA2 -0.40 -0.01 0.33 -0.51 4.01 3.41 1plwA45 GLY 3 HA3 -0.23 0.13 0.38 -0.51 4.01 3.79 1plwA45 PHE 4 H -1.04 -0.16 -0.11 -0.55 8.34 6.49 1plwA45 PHE 4 HA -0.07 0.30 0.88 -0.75 4.62 4.97 1plwA45 PHE 4 HB2 -0.05 0.04 -0.04 -0.04 3.15 3.06 1plwA45 PHE 4 HB3 -0.10 0.12 -0.11 -0.04 3.06 2.92 1plwA45 PHE 4 HD2 -0.10 0.10 -0.24 -0.04 7.28 7.00 1plwA45 PHE 4 HE2 -0.02 0.06 -0.08 -0.04 7.38 7.31 1plwA45 PHE 4 HZ 0.07 0.08 0.00 -0.04 7.32 7.43 1plwA45 MET 5 H -0.94 -0.11 0.02 -0.55 8.47 6.90 1plwA45 MET 5 HA 0.14 0.17 0.26 -0.75 4.52 4.34 1plwA45 MET 5 HB2 -0.23 -0.07 0.10 -0.04 2.15 1.90 1plwA45 MET 5 HB3 0.00 0.06 0.06 -0.04 2.03 2.11 1plwA45 MET 5 HG2 0.48 0.00 -0.03 -0.04 2.63 3.04 1plwA45 MET 5 HG3 0.18 0.01 0.03 -0.04 2.56 2.73 1plwA45 MET 5 HE3 0.16 0.01 -0.02 -0.04 2.10 2.21