============================================================================= 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 -1.807 2.845 0.824 -99.200 -91.000 PHE 4 1.000 3.840 2.774 -1.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA13 TYR 1 HA 0.17 -0.11 0.19 -0.75 4.56 4.07 1plwA13 TYR 1 HB2 0.04 0.00 0.06 -0.04 3.06 3.12 1plwA13 TYR 1 HB3 -0.00 0.05 -0.00 -0.04 2.98 2.98 1plwA13 TYR 1 HD2 -0.02 0.05 -0.07 -0.04 7.15 7.07 1plwA13 TYR 1 HE2 -0.11 0.00 -0.04 -0.04 6.85 6.66 1plwA13 GLY 2 H -1.56 -0.18 0.14 -0.55 8.43 6.28 1plwA13 GLY 2 HA2 -0.53 0.22 0.73 -0.51 4.01 3.92 1plwA13 GLY 2 HA3 -0.64 0.03 0.24 -0.51 4.01 3.13 1plwA13 GLY 3 H -2.11 -0.17 0.17 -0.55 8.43 5.77 1plwA13 GLY 3 HA2 -0.34 -0.01 0.33 -0.51 4.01 3.47 1plwA13 GLY 3 HA3 -0.45 0.31 0.97 -0.51 4.01 4.33 1plwA13 PHE 4 H -0.58 -0.09 0.20 -0.55 8.34 7.32 1plwA13 PHE 4 HA -0.02 0.27 0.86 -0.75 4.62 4.98 1plwA13 PHE 4 HB2 0.01 0.01 -0.04 -0.04 3.15 3.09 1plwA13 PHE 4 HB3 -0.02 0.06 0.07 -0.04 3.06 3.13 1plwA13 PHE 4 HD2 -0.00 0.06 -0.01 -0.04 7.28 7.28 1plwA13 PHE 4 HE2 -0.02 0.08 -0.01 -0.04 7.38 7.39 1plwA13 PHE 4 HZ -0.08 0.14 -0.09 -0.04 7.32 7.25 1plwA13 MET 5 H 0.21 -0.16 0.06 -0.55 8.47 8.03 1plwA13 MET 5 HA 0.12 0.16 0.27 -0.75 4.52 4.32 1plwA13 MET 5 HB2 0.12 0.02 0.07 -0.04 2.15 2.32 1plwA13 MET 5 HB3 0.09 0.07 0.07 -0.04 2.03 2.21 1plwA13 MET 5 HG2 0.28 -0.09 0.05 -0.04 2.63 2.84 1plwA13 MET 5 HG3 0.24 -0.02 0.08 -0.04 2.56 2.82 1plwA13 MET 5 HE3 0.12 0.01 -0.00 -0.04 2.10 2.18