============================================================================= 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 8.403 -8.088 4.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bb0C1 PHE 56 HA 0.00 -0.12 0.21 -0.75 4.62 3.95 1bb0C1 PHE 56 HB2 0.00 -0.05 -0.01 -0.04 3.15 3.05 1bb0C1 PHE 56 HB3 0.00 0.12 -0.22 -0.04 3.06 2.91 1bb0C1 PHE 56 HD2 0.00 0.03 -0.01 -0.04 7.28 7.26 1bb0C1 PHE 56 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 1bb0C1 PHE 56 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 1bb0C1 GLU 57 H 0.00 0.03 0.06 -0.55 8.60 8.14 1bb0C1 GLU 57 HA 0.03 0.01 0.38 -0.75 4.29 3.96 1bb0C1 GLU 57 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 1bb0C1 GLU 57 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1bb0C1 GLU 57 HG2 0.04 0.27 -0.10 -0.04 2.34 2.51 1bb0C1 GLU 57 HG3 0.02 -0.07 0.10 -0.04 2.34 2.35 1bb0C1 GLY 58 H 0.04 0.02 0.19 -0.55 8.43 8.14 1bb0C1 GLY 58 HA2 0.05 0.06 0.49 -0.51 4.01 4.10 1bb0C1 GLY 58 HA3 0.03 -0.02 0.27 -0.51 4.01 3.78 1bb0C1 ILE 59 H 0.02 0.13 0.15 -0.55 8.25 8.00 1bb0C1 ILE 59 HA 0.03 0.19 0.78 -0.75 4.18 4.43 1bb0C1 ILE 59 HB 0.01 0.01 0.08 -0.04 1.89 1.96 1bb0C1 ILE 59 HG12 -0.00 -0.00 0.00 -0.04 1.49 1.45 1bb0C1 ILE 59 HG13 0.01 -0.10 0.09 -0.04 1.21 1.17 1bb0C1 ILE 59 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 1bb0C1 ILE 59 HD13 -0.00 0.08 -0.10 -0.04 0.88 0.82 1bb0C1 PRO 60 HA 0.01 -0.01 0.49 -0.51 4.44 4.42 1bb0C1 PRO 60 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.21 1bb0C1 PRO 60 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 1bb0C1 PRO 60 HG2 0.01 0.05 0.08 -0.04 2.03 2.12 1bb0C1 PRO 60 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1bb0C1 PRO 60 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1bb0C1 PRO 60 HD3 0.02 0.20 0.17 -0.04 3.65 4.00 1bb0C1 GLY 61 H 0.00 0.11 0.18 -0.55 8.43 8.18 1bb0C1 GLY 61 HA2 0.00 0.15 0.36 -0.51 4.01 4.01 1bb0C1 GLY 61 HA3 0.00 0.02 0.29 -0.51 4.01 3.81 1bb0C1 GLY 62 H 0.00 -0.01 -0.30 -0.55 8.43 7.58 1bb0C1 GLY 62 HA2 0.00 0.12 0.30 -0.51 4.01 3.92 1bb0C1 GLY 62 HA3 0.00 0.02 0.11 -0.51 4.01 3.63