============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hctA13 GLU 102 H 0.00 0.11 0.11 -0.55 8.60 8.27 1hctA13 GLU 102 HA 0.00 -0.09 0.21 -0.75 4.29 3.65 1hctA13 GLU 102 HB2 0.00 -0.01 -0.04 -0.04 2.09 1.99 1hctA13 GLU 102 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 1hctA13 GLU 102 HG2 0.00 -0.01 0.04 -0.04 2.34 2.32 1hctA13 GLU 102 HG3 0.00 -0.00 0.02 -0.04 2.34 2.31 1hctA13 GLU 103 H 0.00 0.09 0.10 -0.55 8.60 8.24 1hctA13 GLU 103 HA 0.00 0.19 0.82 -0.75 4.29 4.55 1hctA13 GLU 103 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 1hctA13 GLU 103 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 1hctA13 GLU 103 HG2 0.00 -0.00 -0.19 -0.04 2.34 2.11 1hctA13 GLU 103 HG3 0.00 0.00 -0.02 -0.04 2.34 2.28 1hctA13 ILE 104 H 0.00 0.18 0.16 -0.55 8.25 8.03 1hctA13 ILE 104 HA 0.00 0.18 0.92 -0.75 4.18 4.52 1hctA13 ILE 104 HB 0.00 -0.00 0.08 -0.04 1.89 1.93 1hctA13 ILE 104 HG12 0.00 0.07 -0.19 -0.04 1.49 1.33 1hctA13 ILE 104 HG13 0.00 -0.03 -0.20 -0.04 1.21 0.94 1hctA13 ILE 104 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1hctA13 ILE 104 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1hctA13 GLU 105 H 0.00 0.20 0.04 -0.55 8.60 8.29 1hctA13 GLU 105 HA 0.00 0.23 0.62 -0.75 4.29 4.38 1hctA13 GLU 105 HB2 0.00 0.00 -0.02 -0.04 2.09 2.03 1hctA13 GLU 105 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 1hctA13 GLU 105 HG2 0.00 0.22 -0.70 -0.04 2.34 1.81 1hctA13 GLU 105 HG3 0.00 -0.02 -0.22 -0.04 2.34 2.06