============================================================================= 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 -1.467 2.345 0.563 -99.200 -91.000 PHE 4 1.000 4.251 1.091 -0.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA15 TYR 1 HA 0.28 -0.11 0.20 -0.75 4.56 4.18 1plwA15 TYR 1 HB2 0.09 -0.01 0.06 -0.04 3.06 3.16 1plwA15 TYR 1 HB3 0.05 0.05 0.01 -0.04 2.98 3.04 1plwA15 TYR 1 HD2 -0.11 0.01 -0.07 -0.04 7.15 6.94 1plwA15 TYR 1 HE2 -0.16 0.01 -0.07 -0.04 6.85 6.60 1plwA15 GLY 2 H -0.63 -0.19 0.15 -0.55 8.43 7.21 1plwA15 GLY 2 HA2 -0.36 0.24 0.80 -0.51 4.01 4.18 1plwA15 GLY 2 HA3 -0.21 0.03 0.25 -0.51 4.01 3.57 1plwA15 GLY 3 H -0.48 -0.21 0.19 -0.55 8.43 7.38 1plwA15 GLY 3 HA2 -0.05 0.06 0.26 -0.51 4.01 3.77 1plwA15 GLY 3 HA3 -0.13 0.26 0.86 -0.51 4.01 4.49 1plwA15 PHE 4 H -0.16 -0.13 0.21 -0.55 8.34 7.71 1plwA15 PHE 4 HA 0.01 0.28 0.93 -0.75 4.62 5.09 1plwA15 PHE 4 HB2 0.02 0.06 0.03 -0.04 3.15 3.21 1plwA15 PHE 4 HB3 -0.02 0.02 0.01 -0.04 3.06 3.03 1plwA15 PHE 4 HD2 -0.01 -0.07 -0.02 -0.04 7.28 7.14 1plwA15 PHE 4 HE2 0.10 0.03 0.04 -0.04 7.38 7.51 1plwA15 PHE 4 HZ 0.09 0.06 0.03 -0.04 7.32 7.47 1plwA15 MET 5 H -1.28 -0.12 0.09 -0.55 8.47 6.62 1plwA15 MET 5 HA -0.11 0.17 0.28 -0.75 4.52 4.10 1plwA15 MET 5 HB2 -0.21 0.07 0.07 -0.04 2.15 2.05 1plwA15 MET 5 HB3 -0.57 0.02 0.08 -0.04 2.03 1.51 1plwA15 MET 5 HG2 -0.64 -0.18 0.11 -0.04 2.63 1.88 1plwA15 MET 5 HG3 -0.27 0.06 0.02 -0.04 2.56 2.34 1plwA15 MET 5 HE3 -0.09 0.01 0.03 -0.04 2.10 2.01