============================================================================= 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 8.530 -8.547 4.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gj4I1 ASP 55 HA -0.04 -0.05 0.17 -0.75 4.63 3.95 1gj4I1 ASP 55 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 1gj4I1 ASP 55 HB3 -0.22 -0.03 -0.04 -0.04 2.70 2.37 1gj4I1 PHE 56 H 0.29 0.08 0.08 -0.55 8.34 8.24 1gj4I1 PHE 56 HA 0.00 -0.03 0.46 -0.75 4.62 4.29 1gj4I1 PHE 56 HB2 0.00 -0.02 0.05 -0.04 3.15 3.14 1gj4I1 PHE 56 HB3 0.00 0.10 0.02 -0.04 3.06 3.14 1gj4I1 PHE 56 HD2 0.00 0.03 0.06 -0.04 7.28 7.33 1gj4I1 PHE 56 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 1gj4I1 PHE 56 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.26 1gj4I1 GLU 57 H 0.06 0.04 0.21 -0.55 8.60 8.37 1gj4I1 GLU 57 HA 0.03 0.11 0.62 -0.75 4.29 4.30 1gj4I1 GLU 57 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 1gj4I1 GLU 57 HB3 0.03 -0.03 0.10 -0.04 1.99 2.05 1gj4I1 GLU 57 HG2 0.03 0.27 -0.06 -0.04 2.34 2.53 1gj4I1 GLU 57 HG3 0.01 -0.06 0.09 -0.04 2.34 2.34 1gj4I1 GLU 58 H 0.03 0.06 0.13 -0.55 8.60 8.28 1gj4I1 GLU 58 HA 0.04 0.05 0.35 -0.75 4.29 3.98 1gj4I1 GLU 58 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.02 1gj4I1 GLU 58 HB3 0.02 0.04 0.03 -0.04 1.99 2.03 1gj4I1 GLU 58 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1gj4I1 GLU 58 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1gj4I1 ILE 59 H 0.02 0.15 0.17 -0.55 8.25 8.05 1gj4I1 ILE 59 HA 0.02 0.20 0.85 -0.75 4.18 4.51 1gj4I1 ILE 59 HB 0.02 0.02 0.06 -0.04 1.89 1.94 1gj4I1 ILE 59 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1gj4I1 ILE 59 HG13 0.01 0.05 -0.22 -0.04 1.21 1.00 1gj4I1 ILE 59 HG23 0.04 0.03 -0.10 -0.04 0.93 0.86 1gj4I1 ILE 59 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1gj4I1 PRO 60 HA 0.01 -0.00 0.32 -0.51 4.44 4.25 1gj4I1 PRO 60 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 1gj4I1 PRO 60 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1gj4I1 PRO 60 HG2 0.01 0.06 0.08 -0.04 2.03 2.13 1gj4I1 PRO 60 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 1gj4I1 PRO 60 HD2 0.01 0.12 0.16 -0.04 3.68 3.93 1gj4I1 PRO 60 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 1gj4I1 GLU 61 H 0.01 0.13 0.19 -0.55 8.60 8.38 1gj4I1 GLU 61 HA 0.00 0.12 0.41 -0.75 4.29 4.06 1gj4I1 GLU 61 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 1gj4I1 GLU 61 HB3 0.00 -0.04 0.06 -0.04 1.99 1.98 1gj4I1 GLU 61 HG2 0.00 -0.05 -0.13 -0.04 2.34 2.12 1gj4I1 GLU 61 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 1gj4I1 GLU 62 H 0.00 0.02 -0.35 -0.55 8.60 7.73 1gj4I1 GLU 62 HA 0.00 0.04 0.18 -0.75 4.29 3.75 1gj4I1 GLU 62 HB2 0.00 0.04 0.08 -0.04 2.09 2.16 1gj4I1 GLU 62 HB3 0.00 -0.02 0.04 -0.04 1.99 1.98 1gj4I1 GLU 62 HG2 0.00 0.13 -0.07 -0.04 2.34 2.36 1gj4I1 GLU 62 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 1gj4I1 LEU 64 H -0.00 0.37 0.17 -0.55 8.37 8.36 1gj4I1 LEU 64 HA -0.01 -0.10 0.32 -0.75 4.35 3.81 1gj4I1 LEU 64 HB2 -0.00 -0.05 0.18 -0.04 1.64 1.73 1gj4I1 LEU 64 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 1gj4I1 LEU 64 HG -0.00 0.05 0.09 -0.04 1.64 1.73 1gj4I1 LEU 64 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.88 1gj4I1 LEU 64 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1gj4I1 GLN 65 H -0.00 0.18 -0.11 -0.55 8.47 7.99 1gj4I1 GLN 65 HA -0.00 0.01 0.09 -0.75 4.36 3.71 1gj4I1 GLN 65 HB2 -0.00 0.08 -0.28 -0.04 2.15 1.91 1gj4I1 GLN 65 HB3 -0.00 0.17 0.21 -0.04 2.02 2.35 1gj4I1 GLN 65 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.38 1gj4I1 GLN 65 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.31 1gj4I1 GLN 65 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1gj4I1 GLN 65 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62