============================================================================= 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 13.534 25.216 66.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uujH1 ASP 55 HA -0.06 -0.05 0.15 -0.75 4.63 3.92 2uujH1 ASP 55 HB2 -0.04 -0.01 0.04 -0.04 2.71 2.65 2uujH1 ASP 55 HB3 -0.05 -0.03 0.00 -0.04 2.70 2.58 2uujH1 PHE 56 H 0.25 0.12 0.06 -0.55 8.34 8.21 2uujH1 PHE 56 HA 0.00 0.08 0.87 -0.75 4.62 4.81 2uujH1 PHE 56 HB2 0.00 -0.04 0.09 -0.04 3.15 3.16 2uujH1 PHE 56 HB3 0.00 0.13 0.02 -0.04 3.06 3.16 2uujH1 PHE 56 HD2 0.00 0.01 0.02 -0.04 7.28 7.27 2uujH1 PHE 56 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.31 2uujH1 PHE 56 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 2uujH1 GLU 57 H 0.07 0.08 0.14 -0.55 8.60 8.35 2uujH1 GLU 57 HA 0.04 0.02 0.49 -0.75 4.29 4.09 2uujH1 GLU 57 HB2 0.02 -0.01 0.12 -0.04 2.09 2.17 2uujH1 GLU 57 HB3 0.05 -0.03 0.07 -0.04 1.99 2.04 2uujH1 GLU 57 HG2 0.03 0.32 -0.09 -0.04 2.34 2.56 2uujH1 GLU 57 HG3 0.02 -0.08 0.10 -0.04 2.34 2.34 2uujH1 GLU 58 H 0.04 0.04 0.15 -0.55 8.60 8.28 2uujH1 GLU 58 HA 0.04 0.05 0.52 -0.75 4.29 4.14 2uujH1 GLU 58 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 2uujH1 GLU 58 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 2uujH1 GLU 58 HG2 0.02 -0.00 0.05 -0.04 2.34 2.37 2uujH1 GLU 58 HG3 0.04 0.10 0.06 -0.04 2.34 2.50 2uujH1 ILE 59 H 0.02 0.09 0.14 -0.55 8.25 7.95 2uujH1 ILE 59 HA 0.02 0.16 0.74 -0.75 4.18 4.34 2uujH1 ILE 59 HB 0.01 0.05 0.12 -0.04 1.89 2.02 2uujH1 ILE 59 HG12 0.00 -0.07 0.08 -0.04 1.49 1.46 2uujH1 ILE 59 HG13 0.00 0.09 -0.09 -0.04 1.21 1.17 2uujH1 ILE 59 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 2uujH1 ILE 59 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 2uujH1 PRO 60 HA 0.01 0.05 0.52 -0.51 4.44 4.50 2uujH1 PRO 60 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 2uujH1 PRO 60 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2uujH1 PRO 60 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2uujH1 PRO 60 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 2uujH1 PRO 60 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 2uujH1 PRO 60 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 2uujH1 GLU 61 H 0.00 0.09 0.17 -0.55 8.60 8.31 2uujH1 GLU 61 HA 0.00 0.09 0.32 -0.75 4.29 3.94 2uujH1 GLU 61 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 2uujH1 GLU 61 HB3 0.00 -0.05 0.16 -0.04 1.99 2.06 2uujH1 GLU 61 HG2 0.00 0.13 -0.45 -0.04 2.34 1.97 2uujH1 GLU 61 HG3 0.00 0.01 -0.14 -0.04 2.34 2.17 2uujH1 GLU 62 H 0.00 -0.06 -0.37 -0.55 8.60 7.62 2uujH1 GLU 62 HA -0.00 0.04 0.08 -0.75 4.29 3.65 2uujH1 GLU 62 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 2uujH1 GLU 62 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 2uujH1 GLU 62 HG2 0.00 0.09 -0.22 -0.04 2.34 2.17 2uujH1 GLU 62 HG3 0.00 0.04 -0.02 -0.04 2.34 2.32 2uujH1 LEU 64 HA -0.01 -0.07 0.11 -0.75 4.35 3.63 2uujH1 LEU 64 HB2 -0.00 0.01 0.06 -0.04 1.64 1.67 2uujH1 LEU 64 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 2uujH1 LEU 64 HG -0.01 0.05 -0.00 -0.04 1.64 1.64 2uujH1 LEU 64 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.72 2uujH1 LEU 64 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80