============================================================================= 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 ============================================================================= 3g2tC1 ASP 6 HA 0.00 -0.11 0.22 -0.75 4.63 3.99 3g2tC1 ASP 6 HB2 0.00 0.04 -0.01 -0.04 2.71 2.71 3g2tC1 ASP 6 HB3 0.00 -0.03 0.06 -0.04 2.70 2.68 3g2tC1 ASP 7 H 0.00 0.04 0.10 -0.55 8.40 7.99 3g2tC1 ASP 7 HA 0.00 0.15 0.69 -0.75 4.63 4.72 3g2tC1 ASP 7 HB2 0.00 -0.03 0.05 -0.04 2.71 2.69 3g2tC1 ASP 7 HB3 0.00 0.01 -0.01 -0.04 2.70 2.66 3g2tC1 VAL 8 H 0.00 0.10 0.14 -0.55 8.24 7.94 3g2tC1 VAL 8 HA 0.00 0.19 0.85 -0.75 4.13 4.41 3g2tC1 VAL 8 HB 0.00 0.06 0.10 -0.04 2.12 2.24 3g2tC1 VAL 8 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 3g2tC1 VAL 8 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 3g2tC1 PRO 9 HA 0.00 0.03 0.50 -0.51 4.44 4.45 3g2tC1 PRO 9 HB2 0.00 0.04 -0.07 -0.04 2.28 2.21 3g2tC1 PRO 9 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 3g2tC1 PRO 9 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 3g2tC1 PRO 9 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 3g2tC1 PRO 9 HD2 0.00 0.09 0.17 -0.04 3.68 3.90 3g2tC1 PRO 9 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 3g2tC1 MET 10 H 0.00 0.08 0.14 -0.55 8.47 8.15 3g2tC1 MET 10 HA 0.00 0.05 0.54 -0.75 4.52 4.36 3g2tC1 MET 10 HB2 0.00 0.00 0.11 -0.04 2.15 2.22 3g2tC1 MET 10 HB3 0.00 -0.04 0.10 -0.04 2.03 2.04 3g2tC1 MET 10 HG2 0.00 0.07 -0.42 -0.04 2.63 2.25 3g2tC1 MET 10 HG3 0.00 -0.00 0.03 -0.04 2.56 2.54 3g2tC1 MET 10 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.00 3g2tC1 VAL 11 H 0.00 0.12 0.17 -0.55 8.24 7.97 3g2tC1 VAL 11 HA 0.00 0.08 0.65 -0.75 4.13 4.11 3g2tC1 VAL 11 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 3g2tC1 VAL 11 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 3g2tC1 VAL 11 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 3g2tC1 ILE 12 H 0.00 0.15 0.13 -0.55 8.25 7.98 3g2tC1 ILE 12 HA 0.00 0.09 0.69 -0.75 4.18 4.21 3g2tC1 ILE 12 HB 0.00 -0.01 0.12 -0.04 1.89 1.95 3g2tC1 ILE 12 HG12 0.00 0.01 0.05 -0.04 1.49 1.51 3g2tC1 ILE 12 HG13 0.00 -0.00 0.01 -0.04 1.21 1.18 3g2tC1 ILE 12 HG23 0.00 0.05 -0.07 -0.04 0.93 0.87 3g2tC1 ILE 12 HD13 0.00 0.00 -0.24 -0.04 0.88 0.60 3g2tC1 ALA 13 H 0.00 0.11 0.05 -0.55 8.40 8.01 3g2tC1 ALA 13 HA 0.00 0.14 0.19 -0.75 4.34 3.92 3g2tC1 ALA 13 HB3 0.00 0.02 0.06 -0.04 1.41 1.45