============================================================================= 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 ============================================================================= 3gciP1 VAL 1 HA 0.00 -0.02 0.17 -0.75 4.13 3.53 3gciP1 VAL 1 HB 0.00 -0.13 0.11 -0.04 2.12 2.05 3gciP1 VAL 1 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.72 3gciP1 VAL 1 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 3gciP1 GLY 2 H 0.00 0.05 0.08 -0.55 8.43 8.02 3gciP1 GLY 2 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 3gciP1 GLY 2 HA3 0.00 0.16 0.74 -0.51 4.01 4.40 3gciP1 GLY 3 H 0.00 0.18 0.14 -0.55 8.43 8.20 3gciP1 GLY 3 HA2 0.00 0.13 0.43 -0.51 4.01 4.05 3gciP1 GLY 3 HA3 0.00 -0.00 0.26 -0.51 4.01 3.76 3gciP1 VAL 4 H 0.00 0.09 0.04 -0.55 8.24 7.82 3gciP1 VAL 4 HA 0.00 0.20 0.86 -0.75 4.13 4.43 3gciP1 VAL 4 HB 0.00 -0.02 0.18 -0.04 2.12 2.24 3gciP1 VAL 4 HG13 0.00 0.01 0.00 -0.04 0.97 0.94 3gciP1 VAL 4 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 3gciP1 VAL 5 H 0.00 0.22 0.11 -0.55 8.24 8.03 3gciP1 VAL 5 HA 0.00 0.05 0.48 -0.75 4.13 3.90 3gciP1 VAL 5 HB 0.00 -0.04 -0.10 -0.04 2.12 1.94 3gciP1 VAL 5 HG13 0.00 0.07 0.05 -0.04 0.97 1.05 3gciP1 VAL 5 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 3gciP1 ILE 6 H 0.00 0.06 0.12 -0.55 8.25 7.88 3gciP1 ILE 6 HA 0.00 0.24 0.89 -0.75 4.18 4.56 3gciP1 ILE 6 HB 0.00 0.03 -0.08 -0.04 1.89 1.80 3gciP1 ILE 6 HG12 0.00 0.02 -0.11 -0.04 1.49 1.36 3gciP1 ILE 6 HG13 0.00 -0.12 0.02 -0.04 1.21 1.06 3gciP1 ILE 6 HG23 0.00 0.02 0.04 -0.04 0.93 0.94 3gciP1 ILE 6 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 3gciP1 ALA 7 H 0.00 -0.07 0.03 -0.55 8.40 7.82 3gciP1 ALA 7 HA 0.00 0.22 0.43 -0.75 4.34 4.23 3gciP1 ALA 7 HB3 0.00 0.03 0.06 -0.04 1.41 1.45