============================================================================= 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 ============================================================================= 1bhfI1 GLU 253 HA 0.00 -0.07 0.20 -0.75 4.29 3.66 1bhfI1 GLU 253 HB2 0.00 -0.02 0.05 -0.04 2.09 2.07 1bhfI1 GLU 253 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.89 1bhfI1 GLU 253 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.25 1bhfI1 GLU 253 HG3 0.00 0.11 -0.02 -0.04 2.34 2.39 1bhfI1 GLU 254 H 0.00 0.15 0.15 -0.55 8.60 8.35 1bhfI1 GLU 254 HA 0.00 0.21 0.89 -0.75 4.29 4.63 1bhfI1 GLU 254 HB2 0.00 -0.03 -0.00 -0.04 2.09 2.02 1bhfI1 GLU 254 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 1bhfI1 GLU 254 HG2 0.00 -0.04 -0.31 -0.04 2.34 1.95 1bhfI1 GLU 254 HG3 0.00 -0.03 -0.05 -0.04 2.34 2.22 1bhfI1 ILE 255 H 0.00 0.15 0.05 -0.55 8.25 7.90 1bhfI1 ILE 255 HA 0.00 0.17 0.48 -0.75 4.18 4.08 1bhfI1 ILE 255 HB 0.00 0.00 0.10 -0.04 1.89 1.95 1bhfI1 ILE 255 HG12 0.00 0.04 -0.02 -0.04 1.49 1.47 1bhfI1 ILE 255 HG13 0.00 0.00 -0.08 -0.04 1.21 1.09 1bhfI1 ILE 255 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 1bhfI1 ILE 255 HD13 0.00 0.00 -0.00 -0.04 0.88 0.84