============================================================================= 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 ============================================================================= 1hctA7 GLU 102 H 0.00 0.05 0.07 -0.55 8.60 8.18 1hctA7 GLU 102 HA 0.00 -0.04 0.14 -0.75 4.29 3.64 1hctA7 GLU 102 HB2 0.00 -0.01 -0.06 -0.04 2.09 1.98 1hctA7 GLU 102 HB3 0.00 -0.06 0.11 -0.04 1.99 2.00 1hctA7 GLU 102 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 1hctA7 GLU 102 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 1hctA7 GLU 103 H 0.00 0.19 0.11 -0.55 8.60 8.36 1hctA7 GLU 103 HA 0.00 0.19 0.84 -0.75 4.29 4.57 1hctA7 GLU 103 HB2 0.00 -0.04 -0.03 -0.04 2.09 1.99 1hctA7 GLU 103 HB3 0.00 0.04 -0.13 -0.04 1.99 1.86 1hctA7 GLU 103 HG2 0.00 0.16 0.01 -0.04 2.34 2.47 1hctA7 GLU 103 HG3 0.00 -0.02 -0.20 -0.04 2.34 2.08 1hctA7 ILE 104 H 0.00 0.18 0.08 -0.55 8.25 7.96 1hctA7 ILE 104 HA 0.00 0.11 0.70 -0.75 4.18 4.24 1hctA7 ILE 104 HB 0.00 0.01 0.20 -0.04 1.89 2.06 1hctA7 ILE 104 HG12 0.00 -0.04 -0.10 -0.04 1.49 1.31 1hctA7 ILE 104 HG13 0.00 0.02 0.00 -0.04 1.21 1.20 1hctA7 ILE 104 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 1hctA7 ILE 104 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1hctA7 GLU 105 H 0.00 0.26 0.07 -0.55 8.60 8.39 1hctA7 GLU 105 HA 0.00 0.25 0.72 -0.75 4.29 4.51 1hctA7 GLU 105 HB2 0.00 0.02 0.03 -0.04 2.09 2.10 1hctA7 GLU 105 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 1hctA7 GLU 105 HG2 0.00 0.07 -0.62 -0.04 2.34 1.75 1hctA7 GLU 105 HG3 0.00 0.00 -0.22 -0.04 2.34 2.08