============================================================================= 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 8.635 -7.441 4.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3duxI1 ASP 55 HA -0.03 -0.03 0.12 -0.75 4.63 3.94 3duxI1 ASP 55 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.67 3duxI1 ASP 55 HB3 -0.14 -0.01 -0.05 -0.04 2.70 2.46 3duxI1 PHE 56 H 0.27 0.21 0.06 -0.55 8.34 8.34 3duxI1 PHE 56 HA 0.00 0.05 0.69 -0.75 4.62 4.61 3duxI1 PHE 56 HB2 0.00 -0.03 0.08 -0.04 3.15 3.16 3duxI1 PHE 56 HB3 0.00 0.13 -0.07 -0.04 3.06 3.09 3duxI1 PHE 56 HD2 0.00 0.04 0.01 -0.04 7.28 7.28 3duxI1 PHE 56 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 3duxI1 PHE 56 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.23 3duxI1 GLU 57 H 0.05 0.08 0.15 -0.55 8.60 8.33 3duxI1 GLU 57 HA 0.04 0.01 0.48 -0.75 4.29 4.07 3duxI1 GLU 57 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 3duxI1 GLU 57 HB3 0.05 -0.02 0.10 -0.04 1.99 2.07 3duxI1 GLU 57 HG2 0.03 0.21 -0.10 -0.04 2.34 2.44 3duxI1 GLU 57 HG3 0.02 -0.07 0.09 -0.04 2.34 2.34 3duxI1 GLU 58 H 0.04 0.02 0.16 -0.55 8.60 8.27 3duxI1 GLU 58 HA 0.05 0.06 0.36 -0.75 4.29 4.01 3duxI1 ILE 59 H 0.02 0.08 0.14 -0.55 8.25 7.93 3duxI1 ILE 59 HA 0.02 0.15 0.77 -0.75 4.18 4.36 3duxI1 ILE 59 HB 0.01 0.05 0.11 -0.04 1.89 2.01 3duxI1 ILE 59 HG12 -0.00 -0.10 0.06 -0.04 1.49 1.41 3duxI1 ILE 59 HG13 0.00 0.18 -0.14 -0.04 1.21 1.21 3duxI1 ILE 59 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 3duxI1 ILE 59 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 3duxI1 PRO 60 HA 0.01 -0.02 0.42 -0.51 4.44 4.34 3duxI1 PRO 60 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 3duxI1 PRO 60 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 3duxI1 PRO 60 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 3duxI1 PRO 60 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 3duxI1 PRO 60 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 3duxI1 PRO 60 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 3duxI1 GLU 61 H 0.00 0.03 0.15 -0.55 8.60 8.24 3duxI1 GLU 61 HA 0.00 0.10 0.31 -0.75 4.29 3.95 3duxI1 GLU 62 H 0.00 -0.07 -0.22 -0.55 8.60 7.77 3duxI1 GLU 62 HA -0.00 0.09 0.29 -0.75 4.29 3.92 3duxI1 GLU 62 HB2 0.00 0.04 0.01 -0.04 2.09 2.10 3duxI1 GLU 62 HB3 0.00 0.00 0.02 -0.04 1.99 1.97 3duxI1 GLU 62 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 3duxI1 GLU 62 HG3 0.00 -0.05 -0.20 -0.04 2.34 2.05