============================================================================= 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 8.653 -8.484 4.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c1vI1 ASP 55 HA -0.05 -0.05 0.19 -0.75 4.63 3.97 1c1vI1 ASP 55 HB2 -0.03 -0.02 0.05 -0.04 2.71 2.67 1c1vI1 ASP 55 HB3 -0.14 -0.04 -0.01 -0.04 2.70 2.46 1c1vI1 PHE 56 H 0.28 0.08 0.08 -0.55 8.34 8.23 1c1vI1 PHE 56 HA 0.00 0.06 0.57 -0.75 4.62 4.49 1c1vI1 PHE 56 HB2 0.00 -0.01 0.01 -0.04 3.15 3.11 1c1vI1 PHE 56 HB3 0.00 0.04 0.07 -0.04 3.06 3.13 1c1vI1 PHE 56 HD2 0.00 0.02 0.04 -0.04 7.28 7.30 1c1vI1 PHE 56 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1c1vI1 PHE 56 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.25 1c1vI1 GLU 57 H 0.15 0.10 0.16 -0.55 8.60 8.46 1c1vI1 GLU 57 HA 0.05 0.12 0.72 -0.75 4.29 4.42 1c1vI1 GLU 57 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 1c1vI1 GLU 57 HB3 0.05 -0.03 0.10 -0.04 1.99 2.07 1c1vI1 GLU 57 HG2 0.03 0.28 -0.16 -0.04 2.34 2.45 1c1vI1 GLU 57 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 1c1vI1 GLU 58 H 0.04 0.09 0.12 -0.55 8.60 8.30 1c1vI1 GLU 58 HA 0.03 0.02 0.34 -0.75 4.29 3.93 1c1vI1 GLU 58 HB2 0.02 -0.02 0.01 -0.04 2.09 2.05 1c1vI1 GLU 58 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 1c1vI1 GLU 58 HG2 0.02 0.00 0.04 -0.04 2.34 2.35 1c1vI1 GLU 58 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1c1vI1 ILE 59 H 0.02 0.11 0.18 -0.55 8.25 8.01 1c1vI1 ILE 59 HA 0.02 0.25 0.93 -0.75 4.18 4.62 1c1vI1 ILE 59 HB 0.01 0.02 0.05 -0.04 1.89 1.93 1c1vI1 ILE 59 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 1c1vI1 ILE 59 HG13 0.00 0.02 -0.28 -0.04 1.21 0.90 1c1vI1 ILE 59 HG23 0.03 0.03 -0.07 -0.04 0.93 0.88 1c1vI1 ILE 59 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 1c1vI1 PRO 60 HA 0.01 0.01 0.32 -0.51 4.44 4.26 1c1vI1 PRO 60 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 1c1vI1 PRO 60 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1c1vI1 PRO 60 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 1c1vI1 PRO 60 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 1c1vI1 PRO 60 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 1c1vI1 PRO 60 HD3 0.01 0.20 0.22 -0.04 3.65 4.05 1c1vI1 GLU 61 H 0.00 0.14 0.24 -0.55 8.60 8.44 1c1vI1 GLU 61 HA 0.00 0.08 0.41 -0.75 4.29 4.03 1c1vI1 GLU 61 HB2 0.00 0.04 0.16 -0.04 2.09 2.24 1c1vI1 GLU 61 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 1c1vI1 GLU 61 HG2 -0.00 -0.04 -0.20 -0.04 2.34 2.06 1c1vI1 GLU 61 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 1c1vI1 GLU 62 H 0.00 -0.00 -0.47 -0.55 8.60 7.58 1c1vI1 GLU 62 HA -0.00 0.00 0.17 -0.75 4.29 3.70 1c1vI1 GLU 62 HB2 -0.00 0.01 0.09 -0.04 2.09 2.16 1c1vI1 GLU 62 HB3 0.00 -0.04 0.05 -0.04 1.99 1.97 1c1vI1 GLU 62 HG2 0.00 0.18 0.01 -0.04 2.34 2.49 1c1vI1 GLU 62 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1c1vI1 LEU 64 H -0.00 0.55 0.23 -0.55 8.37 8.60 1c1vI1 LEU 64 HA -0.01 -0.10 0.33 -0.75 4.35 3.81 1c1vI1 LEU 64 HB2 -0.01 -0.05 0.16 -0.04 1.64 1.70 1c1vI1 LEU 64 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 1c1vI1 LEU 64 HG -0.01 0.04 0.08 -0.04 1.64 1.72 1c1vI1 LEU 64 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.89 1c1vI1 LEU 64 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1c1vI1 GLN 65 H -0.00 0.15 -0.19 -0.55 8.47 7.88 1c1vI1 GLN 65 HA -0.00 0.01 0.09 -0.75 4.36 3.69 1c1vI1 GLN 65 HB2 -0.00 0.13 -0.22 -0.04 2.15 2.01 1c1vI1 GLN 65 HB3 -0.00 0.13 0.18 -0.04 2.02 2.29 1c1vI1 GLN 65 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.37 1c1vI1 GLN 65 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.31 1c1vI1 GLN 65 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 1c1vI1 GLN 65 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62