============================================================================= 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 -0.255 3.119 2.552 -99.200 -91.000 PHE 4 1.000 3.522 2.521 -0.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA53 TYR 1 HA -0.05 -0.03 0.17 -0.75 4.56 3.89 1plwA53 TYR 1 HB2 -0.04 0.05 0.05 -0.04 3.06 3.07 1plwA53 TYR 1 HB3 -0.11 -0.01 -0.04 -0.04 2.98 2.78 1plwA53 TYR 1 HD2 -0.08 0.04 0.04 -0.04 7.15 7.11 1plwA53 TYR 1 HE2 0.15 0.02 0.04 -0.04 6.85 7.02 1plwA53 GLY 2 H -1.36 0.07 0.08 -0.55 8.43 6.68 1plwA53 GLY 2 HA2 -0.40 0.10 0.34 -0.51 4.01 3.54 1plwA53 GLY 2 HA3 -1.19 -0.05 0.29 -0.51 4.01 2.56 1plwA53 GLY 3 H -1.05 -0.06 -0.24 -0.55 8.43 6.54 1plwA53 GLY 3 HA2 -0.23 -0.09 0.25 -0.51 4.01 3.44 1plwA53 GLY 3 HA3 -0.26 0.22 0.40 -0.51 4.01 3.86 1plwA53 PHE 4 H -0.60 -0.10 0.05 -0.55 8.34 7.14 1plwA53 PHE 4 HA -0.02 0.30 0.84 -0.75 4.62 4.99 1plwA53 PHE 4 HB2 0.00 0.00 -0.08 -0.04 3.15 3.03 1plwA53 PHE 4 HB3 -0.03 0.07 0.01 -0.04 3.06 3.08 1plwA53 PHE 4 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.21 1plwA53 PHE 4 HE2 -0.09 0.05 -0.00 -0.04 7.38 7.29 1plwA53 PHE 4 HZ -0.46 0.01 0.04 -0.04 7.32 6.87 1plwA53 MET 5 H 0.23 -0.13 0.03 -0.55 8.47 8.05 1plwA53 MET 5 HA 0.10 0.30 0.70 -0.75 4.52 4.86 1plwA53 MET 5 HB2 0.09 0.05 0.05 -0.04 2.15 2.31 1plwA53 MET 5 HB3 0.15 0.03 -0.04 -0.04 2.03 2.13 1plwA53 MET 5 HG2 0.27 -0.14 0.10 -0.04 2.63 2.81 1plwA53 MET 5 HG3 0.13 0.05 0.04 -0.04 2.56 2.74 1plwA53 MET 5 HE3 0.23 -0.01 -0.04 -0.04 2.10 2.23