============================================================================= 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 ============================================================================= 1hctA1 GLU 102 H 0.00 0.16 0.08 -0.55 8.60 8.30 1hctA1 GLU 102 HA 0.00 -0.10 0.22 -0.75 4.29 3.65 1hctA1 GLU 102 HB2 0.00 -0.02 -0.03 -0.04 2.09 2.01 1hctA1 GLU 102 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 1hctA1 GLU 102 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1hctA1 GLU 102 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 1hctA1 GLU 103 H 0.00 0.09 0.09 -0.55 8.60 8.23 1hctA1 GLU 103 HA 0.00 0.14 0.63 -0.75 4.29 4.30 1hctA1 GLU 103 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 1hctA1 GLU 103 HB3 0.00 0.04 -0.11 -0.04 1.99 1.88 1hctA1 GLU 103 HG2 0.00 0.02 0.01 -0.04 2.34 2.34 1hctA1 GLU 103 HG3 0.00 -0.01 -0.07 -0.04 2.34 2.22 1hctA1 ILE 104 H 0.00 0.16 0.09 -0.55 8.25 7.95 1hctA1 ILE 104 HA 0.00 0.10 0.57 -0.75 4.18 4.09 1hctA1 ILE 104 HB 0.00 -0.00 0.23 -0.04 1.89 2.07 1hctA1 ILE 104 HG12 0.00 0.00 0.01 -0.04 1.49 1.46 1hctA1 ILE 104 HG13 0.00 0.01 0.04 -0.04 1.21 1.22 1hctA1 ILE 104 HG23 0.00 0.00 -0.02 -0.04 0.93 0.87 1hctA1 ILE 104 HD13 0.00 0.01 -0.05 -0.04 0.88 0.81 1hctA1 GLU 105 H 0.00 0.33 0.03 -0.55 8.60 8.41 1hctA1 GLU 105 HA 0.00 0.23 0.65 -0.75 4.29 4.41 1hctA1 GLU 105 HB2 0.00 0.02 -0.07 -0.04 2.09 2.00 1hctA1 GLU 105 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1hctA1 GLU 105 HG2 0.00 0.23 -0.45 -0.04 2.34 2.09 1hctA1 GLU 105 HG3 0.00 -0.06 -0.27 -0.04 2.34 1.97