============================================================================= 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 2.011 5.711 1.754 -99.200 -91.000 PHE 4 1.000 4.061 0.954 -0.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA35 TYR 1 HA -0.01 -0.14 0.17 -0.75 4.56 3.83 1plwA35 TYR 1 HB2 -0.14 0.02 0.05 -0.04 3.06 2.95 1plwA35 TYR 1 HB3 -0.03 0.05 -0.01 -0.04 2.98 2.95 1plwA35 TYR 1 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.08 1plwA35 TYR 1 HE2 0.22 0.03 0.00 -0.04 6.85 7.06 1plwA35 GLY 2 H -1.02 0.06 0.09 -0.55 8.43 7.02 1plwA35 GLY 2 HA2 -0.60 0.00 0.34 -0.51 4.01 3.25 1plwA35 GLY 2 HA3 -0.23 0.26 0.77 -0.51 4.01 4.30 1plwA35 GLY 3 H 0.05 0.02 -0.30 -0.55 8.43 7.65 1plwA35 GLY 3 HA2 -0.07 0.04 0.32 -0.51 4.01 3.79 1plwA35 GLY 3 HA3 -0.02 0.15 0.35 -0.51 4.01 3.97 1plwA35 PHE 4 H 0.10 -0.04 0.11 -0.55 8.34 7.96 1plwA35 PHE 4 HA -0.00 0.30 0.93 -0.75 4.62 5.10 1plwA35 PHE 4 HB2 0.03 0.07 0.03 -0.04 3.15 3.24 1plwA35 PHE 4 HB3 0.03 0.05 -0.01 -0.04 3.06 3.10 1plwA35 PHE 4 HD2 0.03 -0.09 -0.01 -0.04 7.28 7.17 1plwA35 PHE 4 HE2 0.24 0.02 0.01 -0.04 7.38 7.60 1plwA35 PHE 4 HZ 0.14 0.04 0.01 -0.04 7.32 7.47 1plwA35 MET 5 H -1.23 -0.06 0.05 -0.55 8.47 6.67 1plwA35 MET 5 HA -0.35 0.16 0.26 -0.75 4.52 3.84 1plwA35 MET 5 HB2 -0.46 0.01 0.06 -0.04 2.15 1.72 1plwA35 MET 5 HB3 -0.31 0.06 0.06 -0.04 2.03 1.79 1plwA35 MET 5 HG2 -1.10 0.05 -0.00 -0.04 2.63 1.53 1plwA35 MET 5 HG3 -2.14 -0.10 0.07 -0.04 2.56 0.34 1plwA35 MET 5 HE3 -0.03 0.01 0.00 -0.04 2.10 2.04