============================================================================= 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 -2.257 2.958 0.504 -99.200 -91.000 PHE 4 1.000 3.797 2.659 -1.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA7 TYR 1 HA 0.08 -0.11 0.20 -0.75 4.56 3.98 1plwA7 TYR 1 HB2 -0.01 -0.00 0.06 -0.04 3.06 3.06 1plwA7 TYR 1 HB3 -0.03 0.05 0.01 -0.04 2.98 2.97 1plwA7 TYR 1 HD2 -0.11 0.03 -0.08 -0.04 7.15 6.95 1plwA7 TYR 1 HE2 -0.14 -0.00 -0.07 -0.04 6.85 6.59 1plwA7 GLY 2 H -1.51 -0.18 0.15 -0.55 8.43 6.34 1plwA7 GLY 2 HA2 -0.58 0.25 0.79 -0.51 4.01 3.96 1plwA7 GLY 2 HA3 -0.64 0.03 0.25 -0.51 4.01 3.14 1plwA7 GLY 3 H -2.00 -0.18 0.21 -0.55 8.43 5.91 1plwA7 GLY 3 HA2 -0.23 -0.00 0.31 -0.51 4.01 3.57 1plwA7 GLY 3 HA3 -0.40 0.32 0.97 -0.51 4.01 4.40 1plwA7 PHE 4 H -0.91 -0.08 0.21 -0.55 8.34 7.00 1plwA7 PHE 4 HA -0.02 0.29 0.84 -0.75 4.62 4.97 1plwA7 PHE 4 HB2 -0.00 0.04 -0.05 -0.04 3.15 3.10 1plwA7 PHE 4 HB3 -0.02 0.08 0.07 -0.04 3.06 3.14 1plwA7 PHE 4 HD2 -0.03 0.08 -0.04 -0.04 7.28 7.25 1plwA7 PHE 4 HE2 -0.05 0.10 -0.02 -0.04 7.38 7.37 1plwA7 PHE 4 HZ -0.09 0.15 -0.10 -0.04 7.32 7.23 1plwA7 MET 5 H 0.10 -0.09 0.03 -0.55 8.47 7.97 1plwA7 MET 5 HA 0.12 0.16 0.27 -0.75 4.52 4.31 1plwA7 MET 5 HB2 0.09 0.03 0.06 -0.04 2.15 2.29 1plwA7 MET 5 HB3 0.09 0.07 0.06 -0.04 2.03 2.21 1plwA7 MET 5 HG2 0.19 -0.13 0.11 -0.04 2.63 2.76 1plwA7 MET 5 HG3 0.14 0.07 0.04 -0.04 2.56 2.78 1plwA7 MET 5 HE3 0.13 0.02 0.00 -0.04 2.10 2.21