============================================================================= 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 -2.139 3.100 1.591 -99.200 -91.000 PHE 4 1.000 3.775 1.617 -0.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA37 TYR 1 HA 0.13 -0.13 0.20 -0.75 4.56 4.00 1plwA37 TYR 1 HB2 0.04 0.03 0.06 -0.04 3.06 3.15 1plwA37 TYR 1 HB3 0.03 0.05 -0.05 -0.04 2.98 2.97 1plwA37 TYR 1 HD2 -0.08 0.07 -0.01 -0.04 7.15 7.09 1plwA37 TYR 1 HE2 -0.11 0.06 -0.01 -0.04 6.85 6.75 1plwA37 GLY 2 H -1.23 -0.01 0.13 -0.55 8.43 6.76 1plwA37 GLY 2 HA2 -0.02 0.06 0.32 -0.51 4.01 3.85 1plwA37 GLY 2 HA3 0.02 0.19 0.58 -0.51 4.01 4.29 1plwA37 GLY 3 H -0.82 -0.12 0.15 -0.55 8.43 7.09 1plwA37 GLY 3 HA2 -0.47 0.04 0.30 -0.51 4.01 3.36 1plwA37 GLY 3 HA3 -0.21 0.28 0.96 -0.51 4.01 4.54 1plwA37 PHE 4 H -0.95 -0.14 0.15 -0.55 8.34 6.85 1plwA37 PHE 4 HA -0.07 0.27 0.88 -0.75 4.62 4.95 1plwA37 PHE 4 HB2 -0.05 0.04 -0.02 -0.04 3.15 3.08 1plwA37 PHE 4 HB3 -0.07 0.06 -0.07 -0.04 3.06 2.94 1plwA37 PHE 4 HD2 -0.07 0.04 -0.20 -0.04 7.28 7.00 1plwA37 PHE 4 HE2 -0.02 0.11 -0.04 -0.04 7.38 7.39 1plwA37 PHE 4 HZ 0.04 0.08 0.02 -0.04 7.32 7.42 1plwA37 MET 5 H -1.04 -0.12 0.07 -0.55 8.47 6.83 1plwA37 MET 5 HA 0.07 0.17 0.27 -0.75 4.52 4.27 1plwA37 MET 5 HB2 -0.39 -0.07 0.11 -0.04 2.15 1.76 1plwA37 MET 5 HB3 -0.07 0.06 0.07 -0.04 2.03 2.05 1plwA37 MET 5 HG2 0.28 0.03 -0.01 -0.04 2.63 2.89 1plwA37 MET 5 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 1plwA37 MET 5 HE3 0.06 0.01 0.02 -0.04 2.10 2.14