============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 1 1.000 21.716 8.423 84.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nh0I1 PHE 2 HA 0.00 -0.08 0.22 -0.75 4.62 4.01 1nh0I1 PHE 2 HB2 0.00 -0.01 0.03 -0.04 3.15 3.13 1nh0I1 PHE 2 HB3 0.00 -0.02 0.02 -0.04 3.06 3.02 1nh0I1 PHE 2 HD2 0.00 -0.00 -0.08 -0.04 7.28 7.16 1nh0I1 PHE 2 HE2 0.00 0.00 -0.08 -0.04 7.38 7.26 1nh0I1 PHE 2 HZ 0.00 -0.01 -0.10 -0.04 7.32 7.16 1nh0I1 GLU 3 H -0.63 0.24 0.14 -0.55 8.60 7.81 1nh0I1 GLU 3 HA -0.40 0.12 0.61 -0.75 4.29 3.87 1nh0I1 GLU 3 HB2 -0.14 0.13 -0.13 -0.04 2.09 1.92 1nh0I1 GLU 3 HB3 -0.17 -0.05 -0.05 -0.04 1.99 1.68 1nh0I1 GLU 3 HG2 -0.14 -0.00 0.06 -0.04 2.34 2.21 1nh0I1 GLU 3 HG3 -0.09 -0.01 -0.03 -0.04 2.34 2.18 1nh0I1 GLU 4 H -0.28 0.35 0.03 -0.55 8.60 8.16 1nh0I1 GLU 4 HA -0.18 0.18 0.47 -0.75 4.29 4.00 1nh0I1 GLU 4 HB2 -0.06 0.02 0.05 -0.04 2.09 2.06 1nh0I1 GLU 4 HB3 -0.27 0.09 -0.24 -0.04 1.99 1.53 1nh0I1 GLU 4 HG2 -0.15 -0.03 -0.08 -0.04 2.34 2.04 1nh0I1 GLU 4 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30