============================================================================= 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 2 1.000 45.029 35.660 87.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uopB1 GLY 723 HA2 -0.24 -0.11 0.21 -0.51 4.01 3.36 1uopB1 GLY 723 HA3 -0.07 -0.00 0.21 -0.51 4.01 3.64 1uopB1 PHE 724 H -0.86 0.06 0.10 -0.55 8.34 7.09 1uopB1 PHE 724 HA 0.00 0.24 0.87 -0.75 4.62 4.98 1uopB1 PHE 724 HB2 0.00 -0.02 0.16 -0.04 3.15 3.25 1uopB1 PHE 724 HB3 0.00 0.04 -0.02 -0.04 3.06 3.05 1uopB1 PHE 724 HD2 0.00 0.04 -0.14 -0.04 7.28 7.14 1uopB1 PHE 724 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 1uopB1 PHE 724 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1uopB1 GLU 725 H -0.19 -0.01 0.01 -0.55 8.60 7.86 1uopB1 GLU 725 HA 0.02 0.13 0.59 -0.75 4.29 4.28 1uopB1 GLU 725 HB2 -0.04 0.06 0.10 -0.04 2.09 2.16 1uopB1 GLU 725 HB3 -0.15 -0.05 0.10 -0.04 1.99 1.85 1uopB1 GLU 725 HG2 -0.04 -0.04 -0.39 -0.04 2.34 1.83 1uopB1 GLU 725 HG3 -0.05 0.03 -0.06 -0.04 2.34 2.22 1uopB1 PRO 726 HA 0.02 0.19 0.40 -0.51 4.44 4.53 1uopB1 PRO 726 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1uopB1 PRO 726 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1uopB1 PRO 726 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1uopB1 PRO 726 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1uopB1 PRO 726 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1uopB1 PRO 726 HD3 0.03 0.15 0.18 -0.04 3.65 3.97