============================================================================= 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 13.758 25.373 66.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jh0H1 ASP 55 HA -0.08 -0.04 0.18 -0.75 4.63 3.93 2jh0H1 ASP 55 HB2 0.01 -0.00 0.06 -0.04 2.71 2.73 2jh0H1 ASP 55 HB3 0.07 -0.12 0.12 -0.04 2.70 2.72 2jh0H1 PHE 56 H 0.23 0.09 0.06 -0.55 8.34 8.16 2jh0H1 PHE 56 HA 0.00 0.03 0.57 -0.75 4.62 4.47 2jh0H1 PHE 56 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 2jh0H1 PHE 56 HB3 0.00 0.12 -0.07 -0.04 3.06 3.08 2jh0H1 PHE 56 HD2 0.00 0.02 0.03 -0.04 7.28 7.28 2jh0H1 PHE 56 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2jh0H1 PHE 56 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 2jh0H1 GLU 57 H 0.08 0.08 0.18 -0.55 8.60 8.40 2jh0H1 GLU 57 HA 0.05 0.05 0.53 -0.75 4.29 4.16 2jh0H1 GLU 57 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 2jh0H1 GLU 57 HB3 0.05 -0.03 0.09 -0.04 1.99 2.06 2jh0H1 GLU 57 HG2 0.03 0.23 -0.12 -0.04 2.34 2.43 2jh0H1 GLU 57 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 2jh0H1 GLU 58 H 0.04 0.06 0.15 -0.55 8.60 8.30 2jh0H1 GLU 58 HA 0.04 0.04 0.42 -0.75 4.29 4.03 2jh0H1 GLU 58 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 2jh0H1 GLU 58 HB3 0.02 0.08 0.02 -0.04 1.99 2.07 2jh0H1 GLU 58 HG2 0.03 0.03 0.03 -0.04 2.34 2.38 2jh0H1 GLU 58 HG3 0.03 0.01 0.09 -0.04 2.34 2.44 2jh0H1 ILE 59 H 0.02 0.09 0.15 -0.55 8.25 7.96 2jh0H1 ILE 59 HA 0.02 0.15 0.71 -0.75 4.18 4.31 2jh0H1 ILE 59 HB 0.01 0.03 0.08 -0.04 1.89 1.97 2jh0H1 ILE 59 HG12 -0.00 -0.09 0.06 -0.04 1.49 1.41 2jh0H1 ILE 59 HG13 -0.00 0.16 -0.26 -0.04 1.21 1.07 2jh0H1 ILE 59 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 2jh0H1 ILE 59 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.79 2jh0H1 PRO 60 HA 0.01 -0.01 0.43 -0.51 4.44 4.35 2jh0H1 PRO 60 HB2 0.00 0.01 0.07 -0.04 2.28 2.33 2jh0H1 PRO 60 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2jh0H1 PRO 60 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2jh0H1 PRO 60 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2jh0H1 PRO 60 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 2jh0H1 PRO 60 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 2jh0H1 GLU 61 H 0.00 0.07 0.18 -0.55 8.60 8.31 2jh0H1 GLU 61 HA -0.00 0.12 0.35 -0.75 4.29 4.01 2jh0H1 GLU 61 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 2jh0H1 GLU 61 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 2jh0H1 GLU 61 HG2 0.00 -0.08 0.08 -0.04 2.34 2.30 2jh0H1 GLU 61 HG3 0.00 0.05 -0.16 -0.04 2.34 2.20 2jh0H1 GLU 62 H 0.00 -0.07 -0.45 -0.55 8.60 7.53 2jh0H1 GLU 62 HA -0.00 0.07 0.19 -0.75 4.29 3.79 2jh0H1 GLU 62 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 2jh0H1 GLU 62 HB3 0.00 -0.07 0.03 -0.04 1.99 1.91 2jh0H1 GLU 62 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.16 2jh0H1 GLU 62 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 2jh0H1 LEU 64 HA -0.01 -0.06 0.11 -0.75 4.35 3.63 2jh0H1 LEU 64 HB2 -0.01 0.07 0.08 -0.04 1.64 1.75 2jh0H1 LEU 64 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 2jh0H1 LEU 64 HG -0.01 0.07 -0.02 -0.04 1.64 1.64 2jh0H1 LEU 64 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.85 2jh0H1 LEU 64 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82