============================================================================= 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 13.568 25.793 67.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c8yI1 ASP 55 HA -0.01 -0.05 0.16 -0.75 4.63 3.98 2c8yI1 ASP 55 HB2 0.04 -0.02 0.04 -0.04 2.71 2.74 2c8yI1 ASP 55 HB3 0.15 -0.02 -0.01 -0.04 2.70 2.77 2c8yI1 PHE 56 H 0.31 0.18 0.08 -0.55 8.34 8.36 2c8yI1 PHE 56 HA 0.00 0.06 0.75 -0.75 4.62 4.68 2c8yI1 PHE 56 HB2 0.00 -0.01 0.08 -0.04 3.15 3.18 2c8yI1 PHE 56 HB3 0.00 0.11 -0.01 -0.04 3.06 3.12 2c8yI1 PHE 56 HD2 0.00 0.01 -0.00 -0.04 7.28 7.25 2c8yI1 PHE 56 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 2c8yI1 PHE 56 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 2c8yI1 GLU 57 H 0.05 0.08 0.13 -0.55 8.60 8.32 2c8yI1 GLU 57 HA 0.04 0.04 0.53 -0.75 4.29 4.15 2c8yI1 GLU 57 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2c8yI1 GLU 57 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 2c8yI1 GLU 57 HG2 0.03 0.20 -0.06 -0.04 2.34 2.46 2c8yI1 GLU 57 HG3 0.02 -0.05 0.07 -0.04 2.34 2.33 2c8yI1 GLU 58 H 0.04 0.05 0.15 -0.55 8.60 8.28 2c8yI1 GLU 58 HA 0.04 0.05 0.33 -0.75 4.29 3.95 2c8yI1 GLU 58 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 2c8yI1 GLU 58 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 2c8yI1 GLU 58 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 2c8yI1 GLU 58 HG3 0.03 0.08 0.07 -0.04 2.34 2.48 2c8yI1 ILE 59 H 0.02 0.11 0.18 -0.55 8.25 8.02 2c8yI1 ILE 59 HA 0.02 0.12 0.79 -0.75 4.18 4.36 2c8yI1 ILE 59 HB 0.01 0.01 0.10 -0.04 1.89 1.96 2c8yI1 ILE 59 HG12 0.00 -0.09 0.08 -0.04 1.49 1.44 2c8yI1 ILE 59 HG13 0.00 0.23 -0.17 -0.04 1.21 1.23 2c8yI1 ILE 59 HG23 0.03 0.00 0.01 -0.04 0.93 0.93 2c8yI1 ILE 59 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 2c8yI1 PRO 60 HA 0.01 -0.02 0.43 -0.51 4.44 4.35 2c8yI1 PRO 60 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 2c8yI1 PRO 60 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 2c8yI1 PRO 60 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2c8yI1 PRO 60 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 2c8yI1 PRO 60 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 2c8yI1 PRO 60 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 2c8yI1 GLU 61 H 0.00 0.04 0.17 -0.55 8.60 8.27 2c8yI1 GLU 61 HA 0.00 0.23 0.48 -0.75 4.29 4.24 2c8yI1 GLU 61 HB2 0.00 0.06 0.10 -0.04 2.09 2.21 2c8yI1 GLU 61 HB3 0.00 -0.02 0.12 -0.04 1.99 2.05 2c8yI1 GLU 61 HG2 0.00 -0.13 0.08 -0.04 2.34 2.25 2c8yI1 GLU 61 HG3 0.00 0.05 -0.16 -0.04 2.34 2.19 2c8yI1 GLU 62 H 0.00 -0.09 -0.26 -0.55 8.60 7.71 2c8yI1 GLU 62 HA -0.00 0.08 0.25 -0.75 4.29 3.86 2c8yI1 GLU 62 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 2c8yI1 GLU 62 HB3 0.00 -0.07 0.05 -0.04 1.99 1.93 2c8yI1 GLU 62 HG2 0.00 -0.04 -0.09 -0.04 2.34 2.17 2c8yI1 GLU 62 HG3 0.00 0.07 -0.03 -0.04 2.34 2.34 2c8yI1 LEU 64 HA -0.01 -0.21 0.10 -0.75 4.35 3.48 2c8yI1 LEU 64 HB2 -0.00 0.03 0.09 -0.04 1.64 1.72 2c8yI1 LEU 64 HB3 -0.01 -0.11 0.04 -0.04 1.64 1.52 2c8yI1 LEU 64 HG -0.01 0.06 0.03 -0.04 1.64 1.68 2c8yI1 LEU 64 HD13 -0.00 -0.04 0.00 -0.04 0.93 0.84 2c8yI1 LEU 64 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82