============================================================================= 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 ============================================================================= 3g2tD1 ASP 6 HA 0.00 -0.02 0.12 -0.75 4.63 3.97 3g2tD1 ASP 6 HB2 0.00 -0.03 0.05 -0.04 2.71 2.69 3g2tD1 ASP 6 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.62 3g2tD1 ASP 7 H 0.00 0.15 0.09 -0.55 8.40 8.09 3g2tD1 ASP 7 HA 0.00 0.04 0.21 -0.75 4.63 4.13 3g2tD1 ASP 7 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 3g2tD1 ASP 7 HB3 0.00 0.00 0.03 -0.04 2.70 2.69 3g2tD1 VAL 8 H 0.00 0.06 0.16 -0.55 8.24 7.90 3g2tD1 VAL 8 HA 0.00 0.18 0.81 -0.75 4.13 4.36 3g2tD1 VAL 8 HB 0.00 0.08 0.12 -0.04 2.12 2.28 3g2tD1 VAL 8 HG13 0.00 -0.00 0.01 -0.04 0.97 0.94 3g2tD1 VAL 8 HG23 0.00 -0.01 0.00 -0.04 0.95 0.90 3g2tD1 PRO 9 HA 0.00 0.04 0.57 -0.51 4.44 4.53 3g2tD1 PRO 9 HB2 0.00 0.05 -0.08 -0.04 2.28 2.21 3g2tD1 PRO 9 HB3 0.00 0.01 0.10 -0.04 2.02 2.08 3g2tD1 PRO 9 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3g2tD1 PRO 9 HG3 0.00 0.05 0.06 -0.04 2.03 2.09 3g2tD1 PRO 9 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 3g2tD1 PRO 9 HD3 0.00 0.18 0.20 -0.04 3.65 3.98 3g2tD1 MET 10 H 0.00 0.08 0.13 -0.55 8.47 8.13 3g2tD1 MET 10 HA 0.00 0.06 0.58 -0.75 4.52 4.40 3g2tD1 MET 10 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 3g2tD1 MET 10 HB3 0.00 -0.04 0.01 -0.04 2.03 1.97 3g2tD1 MET 10 HG2 0.00 0.27 -0.11 -0.04 2.63 2.75 3g2tD1 MET 10 HG3 0.00 -0.03 0.06 -0.04 2.56 2.56 3g2tD1 MET 10 HE3 0.00 -0.01 -0.07 -0.04 2.10 1.98 3g2tD1 VAL 11 H 0.00 0.12 0.15 -0.55 8.24 7.96 3g2tD1 VAL 11 HA 0.00 0.11 0.71 -0.75 4.13 4.19 3g2tD1 VAL 11 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 3g2tD1 VAL 11 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 3g2tD1 VAL 11 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 3g2tD1 ILE 12 H 0.00 0.17 0.11 -0.55 8.25 7.98 3g2tD1 ILE 12 HA 0.00 0.12 0.81 -0.75 4.18 4.36 3g2tD1 ILE 12 HB 0.00 0.01 0.11 -0.04 1.89 1.97 3g2tD1 ILE 12 HG12 0.00 0.04 0.02 -0.04 1.49 1.50 3g2tD1 ILE 12 HG13 0.00 0.01 0.00 -0.04 1.21 1.18 3g2tD1 ILE 12 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 3g2tD1 ILE 12 HD13 0.00 0.01 -0.18 -0.04 0.88 0.67 3g2tD1 ALA 13 H 0.00 0.17 0.03 -0.55 8.40 8.06 3g2tD1 ALA 13 HA 0.00 0.13 0.20 -0.75 4.34 3.91 3g2tD1 ALA 13 HB3 0.00 0.02 0.06 -0.04 1.41 1.45