============================================================================= 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 ============================================================================= 3epd01 ILE 7 HA 0.00 -0.04 0.15 -0.75 4.18 3.53 3epd01 ILE 7 HB 0.00 -0.04 -0.01 -0.04 1.89 1.80 3epd01 ILE 7 HG12 0.00 0.00 -0.05 -0.04 1.49 1.40 3epd01 ILE 7 HG13 0.00 0.01 -0.13 -0.04 1.21 1.05 3epd01 ILE 7 HG23 0.00 0.00 0.01 -0.04 0.93 0.90 3epd01 ILE 7 HD13 0.00 -0.02 -0.22 -0.04 0.88 0.60 3epd01 SER 8 H 0.00 0.15 -0.06 -0.55 8.46 8.00 3epd01 SER 8 HA 0.00 0.11 0.65 -0.75 4.49 4.51 3epd01 SER 8 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 3epd01 SER 8 HB3 0.00 0.09 -0.12 -0.04 3.93 3.86 3epd01 GLU 9 H 0.00 0.13 0.03 -0.55 8.60 8.22 3epd01 GLU 9 HA 0.00 0.06 0.64 -0.75 4.29 4.24 3epd01 GLU 9 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 3epd01 GLU 9 HB3 0.00 0.00 0.12 -0.04 1.99 2.07 3epd01 GLU 9 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 3epd01 GLU 9 HG3 0.00 -0.02 -0.15 -0.04 2.34 2.12 3epd01 VAL 10 H 0.00 0.22 0.06 -0.55 8.24 7.97 3epd01 VAL 10 HA 0.00 0.21 0.48 -0.75 4.13 4.07 3epd01 VAL 10 HB 0.00 0.01 0.04 -0.04 2.12 2.13 3epd01 VAL 10 HG13 0.00 0.05 -0.28 -0.04 0.97 0.71 3epd01 VAL 10 HG23 0.00 0.00 0.03 -0.04 0.95 0.94