============================================================================= 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 3 1.000 8.529 -7.574 4.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zdvI1 GLY 54 HA2 0.15 0.01 0.17 -0.51 4.01 3.84 2zdvI1 GLY 54 HA3 0.08 0.01 0.17 -0.51 4.01 3.76 2zdvI1 ASP 55 H 0.06 0.24 0.08 -0.55 8.40 8.23 2zdvI1 ASP 55 HA -0.04 0.16 0.70 -0.75 4.63 4.70 2zdvI1 ASP 55 HB2 -0.18 -0.03 0.16 -0.04 2.71 2.62 2zdvI1 ASP 55 HB3 -0.08 -0.00 0.09 -0.04 2.70 2.67 2zdvI1 PHE 56 H 0.24 0.06 -0.46 -0.55 8.34 7.63 2zdvI1 PHE 56 HA 0.00 0.03 0.53 -0.75 4.62 4.43 2zdvI1 PHE 56 HB2 0.00 -0.01 0.01 -0.04 3.15 3.12 2zdvI1 PHE 56 HB3 0.00 0.11 -0.10 -0.04 3.06 3.03 2zdvI1 PHE 56 HD2 0.00 0.05 0.01 -0.04 7.28 7.30 2zdvI1 PHE 56 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2zdvI1 PHE 56 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 2zdvI1 GLU 57 H 0.04 0.09 0.15 -0.55 8.60 8.33 2zdvI1 GLU 57 HA 0.03 0.01 0.45 -0.75 4.29 4.03 2zdvI1 GLU 57 HB2 0.01 -0.01 0.13 -0.04 2.09 2.17 2zdvI1 GLU 57 HB3 0.04 -0.02 0.08 -0.04 1.99 2.05 2zdvI1 GLU 57 HG2 0.02 0.26 -0.08 -0.04 2.34 2.50 2zdvI1 GLU 57 HG3 0.02 -0.07 0.08 -0.04 2.34 2.32 2zdvI1 GLU 58 H 0.04 0.05 0.16 -0.55 8.60 8.30 2zdvI1 GLU 58 HA 0.04 0.03 0.44 -0.75 4.29 4.05 2zdvI1 ILE 59 H 0.02 0.10 0.15 -0.55 8.25 7.97 2zdvI1 ILE 59 HA 0.02 0.20 0.88 -0.75 4.18 4.53 2zdvI1 ILE 59 HB 0.02 0.01 0.10 -0.04 1.89 1.97 2zdvI1 ILE 59 HG12 0.01 -0.09 -0.01 -0.04 1.49 1.35 2zdvI1 ILE 59 HG13 0.01 0.21 -0.27 -0.04 1.21 1.11 2zdvI1 ILE 59 HG23 0.03 0.00 -0.04 -0.04 0.93 0.88 2zdvI1 ILE 59 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.79 2zdvI1 PRO 60 HA 0.01 -0.02 0.45 -0.51 4.44 4.37 2zdvI1 PRO 60 HB2 0.01 0.00 0.08 -0.04 2.28 2.33 2zdvI1 PRO 60 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2zdvI1 PRO 60 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2zdvI1 PRO 60 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 2zdvI1 PRO 60 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 2zdvI1 PRO 60 HD3 0.02 0.19 0.20 -0.04 3.65 4.01 2zdvI1 GLU 61 H 0.01 0.09 0.20 -0.55 8.60 8.35 2zdvI1 GLU 61 HA 0.00 0.12 0.30 -0.75 4.29 3.96 2zdvI1 GLU 61 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 2zdvI1 GLU 61 HB3 0.00 -0.04 0.16 -0.04 1.99 2.08 2zdvI1 GLU 61 HG2 0.00 -0.12 -0.06 -0.04 2.34 2.12 2zdvI1 GLU 61 HG3 0.00 0.06 -0.41 -0.04 2.34 1.95 2zdvI1 GLU 62 H 0.00 -0.07 -0.60 -0.55 8.60 7.39 2zdvI1 GLU 62 HA 0.00 0.05 0.08 -0.75 4.29 3.67 2zdvI1 GLU 62 HB2 0.00 0.03 0.08 -0.04 2.09 2.15 2zdvI1 GLU 62 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 2zdvI1 GLU 62 HG2 0.00 -0.01 0.00 -0.04 2.34 2.29 2zdvI1 GLU 62 HG3 0.00 -0.10 -0.04 -0.04 2.34 2.16 2zdvI1 LEU 64 HA -0.01 -0.07 0.10 -0.75 4.35 3.62 2zdvI1 LEU 64 HB2 -0.00 0.24 0.12 -0.04 1.64 1.95 2zdvI1 LEU 64 HB3 -0.00 -0.08 0.04 -0.04 1.64 1.56 2zdvI1 LEU 64 HG -0.00 -0.05 0.01 -0.04 1.64 1.56 2zdvI1 LEU 64 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 2zdvI1 LEU 64 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.73