============================================================================= 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 -1.314 2.250 0.219 -99.200 -91.000 PHE 4 1.000 3.716 1.451 -0.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA36 TYR 1 HA 0.33 -0.11 0.20 -0.75 4.56 4.23 1plwA36 TYR 1 HB2 0.02 0.02 0.06 -0.04 3.06 3.11 1plwA36 TYR 1 HB3 0.01 0.06 -0.03 -0.04 2.98 2.97 1plwA36 TYR 1 HD2 -0.26 0.08 -0.08 -0.04 7.15 6.85 1plwA36 TYR 1 HE2 -0.41 0.04 -0.04 -0.04 6.85 6.40 1plwA36 GLY 2 H -1.24 -0.22 0.16 -0.55 8.43 6.58 1plwA36 GLY 2 HA2 -0.13 0.21 0.67 -0.51 4.01 4.25 1plwA36 GLY 2 HA3 -0.12 0.04 0.25 -0.51 4.01 3.68 1plwA36 GLY 3 H -1.14 -0.23 0.21 -0.55 8.43 6.72 1plwA36 GLY 3 HA2 -0.34 0.05 0.28 -0.51 4.01 3.49 1plwA36 GLY 3 HA3 -0.18 0.29 0.92 -0.51 4.01 4.52 1plwA36 PHE 4 H -0.94 -0.14 0.22 -0.55 8.34 6.92 1plwA36 PHE 4 HA -0.05 0.29 0.92 -0.75 4.62 5.03 1plwA36 PHE 4 HB2 -0.03 0.06 0.01 -0.04 3.15 3.15 1plwA36 PHE 4 HB3 -0.08 0.05 -0.00 -0.04 3.06 2.98 1plwA36 PHE 4 HD2 -0.11 0.01 -0.07 -0.04 7.28 7.08 1plwA36 PHE 4 HE2 -0.01 0.05 0.03 -0.04 7.38 7.41 1plwA36 PHE 4 HZ 0.13 0.09 0.04 -0.04 7.32 7.54 1plwA36 MET 5 H -0.94 -0.10 0.09 -0.55 8.47 6.97 1plwA36 MET 5 HA 0.08 0.17 0.28 -0.75 4.52 4.30 1plwA36 MET 5 HB2 -0.12 -0.04 0.10 -0.04 2.15 2.05 1plwA36 MET 5 HB3 -0.03 0.07 0.07 -0.04 2.03 2.10 1plwA36 MET 5 HG2 0.25 0.01 -0.00 -0.04 2.63 2.85 1plwA36 MET 5 HG3 -0.25 -0.02 0.06 -0.04 2.56 2.30 1plwA36 MET 5 HE3 0.13 0.01 0.00 -0.04 2.10 2.20