============================================================================= 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 ============================================================================= 3d9uB1 ALA 1 HA 0.00 -0.07 0.17 -0.75 4.34 3.69 3d9uB1 ALA 1 HB3 0.00 -0.02 0.00 -0.04 1.41 1.36 3d9uB1 VAL 2 H 0.00 0.14 0.11 -0.55 8.24 7.94 3d9uB1 VAL 2 HA 0.00 0.24 0.87 -0.75 4.13 4.49 3d9uB1 VAL 2 HB 0.00 0.02 0.10 -0.04 2.12 2.19 3d9uB1 VAL 2 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 3d9uB1 VAL 2 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 3d9uB1 PRO 3 HA 0.00 0.02 0.41 -0.51 4.44 4.35 3d9uB1 PRO 3 HB2 0.00 -0.02 -0.09 -0.04 2.28 2.12 3d9uB1 PRO 3 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 3d9uB1 PRO 3 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 3d9uB1 PRO 3 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 3d9uB1 PRO 3 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 3d9uB1 PRO 3 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 3d9uB1 ILE 4 H 0.00 0.11 0.16 -0.55 8.25 7.97 3d9uB1 ILE 4 HA 0.00 0.06 0.71 -0.75 4.18 4.19 3d9uB1 ILE 4 HB 0.00 -0.04 0.15 -0.04 1.89 1.96 3d9uB1 ILE 4 HG12 0.00 0.02 0.06 -0.04 1.49 1.53 3d9uB1 ILE 4 HG13 0.00 0.01 0.09 -0.04 1.21 1.27 3d9uB1 ILE 4 HG23 0.00 0.05 -0.08 -0.04 0.93 0.86 3d9uB1 ILE 4 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 3d9uB1 ALA 5 H 0.00 0.12 0.11 -0.55 8.40 8.08 3d9uB1 ALA 5 HA 0.00 0.01 0.26 -0.75 4.34 3.86 3d9uB1 ALA 5 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 3d9uB1 GLN 6 H 0.00 0.10 0.07 -0.55 8.47 8.10 3d9uB1 GLN 6 HA 0.00 0.24 0.65 -0.75 4.36 4.50 3d9uB1 GLN 6 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 3d9uB1 GLN 6 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 3d9uB1 GLN 6 HG2 0.00 0.14 -0.15 -0.04 2.40 2.35 3d9uB1 GLN 6 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.30 3d9uB1 GLN 6 HE21 0.00 -0.08 -0.09 -0.04 6.97 6.76 3d9uB1 GLN 6 HE22 0.00 0.29 -0.33 -0.04 7.69 7.61