============================================================================= 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 ============================================================================= 1a3iB1 PRO 31 HA 0.00 -0.07 0.20 -0.51 4.44 4.06 1a3iB1 PRO 31 HB2 0.00 0.12 -0.02 -0.04 2.28 2.34 1a3iB1 PRO 31 HB3 0.00 -0.07 0.05 -0.04 2.02 1.96 1a3iB1 PRO 31 HG2 0.00 0.03 -0.04 -0.04 2.03 1.98 1a3iB1 PRO 31 HG3 0.00 -0.05 0.00 -0.04 2.03 1.94 1a3iB1 PRO 31 HD2 0.00 -0.03 0.03 -0.04 3.68 3.63 1a3iB1 PRO 31 HD3 0.00 -0.04 0.03 -0.04 3.65 3.60 1a3iB1 PRO 32 HA 0.00 -0.03 0.51 -0.51 4.44 4.42 1a3iB1 PRO 32 HB2 0.00 0.08 0.04 -0.04 2.28 2.36 1a3iB1 PRO 32 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1a3iB1 PRO 32 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1a3iB1 PRO 32 HG3 0.00 0.01 0.05 -0.04 2.03 2.06 1a3iB1 PRO 32 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 1a3iB1 PRO 32 HD3 0.00 0.07 0.14 -0.04 3.65 3.82 1a3iB1 GLY 33 H 0.00 -0.00 0.14 -0.55 8.43 8.01 1a3iB1 GLY 33 HA2 0.00 0.11 0.43 -0.51 4.01 4.03 1a3iB1 GLY 33 HA3 0.00 -0.00 0.37 -0.51 4.01 3.87 1a3iB1 PRO 34 HA 0.00 0.11 0.57 -0.51 4.44 4.61 1a3iB1 PRO 34 HB2 0.00 0.11 0.06 -0.04 2.28 2.41 1a3iB1 PRO 34 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 1a3iB1 PRO 34 HG2 0.00 0.06 0.04 -0.04 2.03 2.10 1a3iB1 PRO 34 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 1a3iB1 PRO 34 HD2 0.00 0.03 0.21 -0.04 3.68 3.89 1a3iB1 PRO 34 HD3 0.00 0.12 0.17 -0.04 3.65 3.90 1a3iB1 PRO 35 HA 0.00 -0.01 0.38 -0.51 4.44 4.30 1a3iB1 PRO 35 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 1a3iB1 PRO 35 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1a3iB1 PRO 35 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1a3iB1 PRO 35 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 1a3iB1 PRO 35 HD2 0.00 0.07 0.20 -0.04 3.68 3.92 1a3iB1 PRO 35 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 1a3iB1 GLY 36 H 0.00 0.04 0.06 -0.55 8.43 7.98 1a3iB1 GLY 36 HA2 0.00 0.21 0.45 -0.51 4.01 4.16 1a3iB1 GLY 36 HA3 0.00 0.02 0.20 -0.51 4.01 3.72