============================================================================= 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 8.578 -8.460 4.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba8C1 PHE 56 HA 0.00 -0.09 0.20 -0.75 4.62 3.97 1ba8C1 PHE 56 HB2 0.00 -0.04 0.04 -0.04 3.15 3.11 1ba8C1 PHE 56 HB3 0.00 0.06 -0.15 -0.04 3.06 2.93 1ba8C1 PHE 56 HD2 0.00 0.02 -0.00 -0.04 7.28 7.26 1ba8C1 PHE 56 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 1ba8C1 PHE 56 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 1ba8C1 GLU 57 H 0.10 0.05 0.08 -0.55 8.60 8.28 1ba8C1 GLU 57 HA 0.06 0.03 0.46 -0.75 4.29 4.08 1ba8C1 GLU 57 HB2 0.03 -0.02 0.10 -0.04 2.09 2.17 1ba8C1 GLU 57 HB3 0.06 -0.03 0.12 -0.04 1.99 2.10 1ba8C1 GLU 57 HG2 0.04 0.22 -0.20 -0.04 2.34 2.36 1ba8C1 GLU 57 HG3 0.03 -0.07 0.06 -0.04 2.34 2.31 1ba8C1 GLY 58 H 0.04 0.04 0.16 -0.55 8.43 8.12 1ba8C1 GLY 58 HA2 0.03 0.05 0.34 -0.51 4.01 3.93 1ba8C1 GLY 58 HA3 0.02 -0.01 0.28 -0.51 4.01 3.79 1ba8C1 ILE 59 H 0.00 0.10 0.14 -0.55 8.25 7.95 1ba8C1 ILE 59 HA 0.01 0.16 0.73 -0.75 4.18 4.33 1ba8C1 ILE 59 HB -0.00 0.03 0.07 -0.04 1.89 1.95 1ba8C1 ILE 59 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.42 1ba8C1 ILE 59 HG13 -0.02 -0.08 0.09 -0.04 1.21 1.16 1ba8C1 ILE 59 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1ba8C1 ILE 59 HD13 -0.01 0.03 -0.16 -0.04 0.88 0.69 1ba8C1 PRO 60 HA 0.00 0.01 0.44 -0.51 4.44 4.39 1ba8C1 PRO 60 HB2 0.00 -0.06 0.02 -0.04 2.28 2.20 1ba8C1 PRO 60 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1ba8C1 PRO 60 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1ba8C1 PRO 60 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1ba8C1 PRO 60 HD2 0.01 0.10 0.21 -0.04 3.68 3.95 1ba8C1 PRO 60 HD3 0.01 0.22 0.22 -0.04 3.65 4.05 1ba8C1 GLY 61 H 0.00 0.12 0.17 -0.55 8.43 8.17 1ba8C1 GLY 61 HA2 -0.00 0.12 0.35 -0.51 4.01 3.97 1ba8C1 GLY 61 HA3 -0.00 0.01 0.30 -0.51 4.01 3.82 1ba8C1 GLU 62 H -0.00 0.02 -0.48 -0.55 8.60 7.59 1ba8C1 GLU 62 HA -0.00 0.08 0.22 -0.75 4.29 3.83 1ba8C1 GLU 62 HB2 -0.00 0.03 0.01 -0.04 2.09 2.10 1ba8C1 GLU 62 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.96 1ba8C1 GLU 62 HG2 0.00 -0.14 -0.11 -0.04 2.34 2.05 1ba8C1 GLU 62 HG3 -0.00 0.16 -0.16 -0.04 2.34 2.30