============================================================================= 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 ============================================================================= 1a3iA1 PRO 1 HA 0.00 -0.08 0.21 -0.51 4.44 4.06 1a3iA1 PRO 1 HB2 0.00 0.09 -0.01 -0.04 2.28 2.32 1a3iA1 PRO 1 HB3 0.00 -0.09 0.06 -0.04 2.02 1.94 1a3iA1 PRO 1 HG2 0.00 0.08 0.00 -0.04 2.03 2.08 1a3iA1 PRO 1 HG3 0.00 -0.06 0.01 -0.04 2.03 1.94 1a3iA1 PRO 1 HD2 0.00 -0.04 0.04 -0.04 3.68 3.65 1a3iA1 PRO 1 HD3 0.00 -0.05 0.04 -0.04 3.65 3.60 1a3iA1 PRO 2 HA 0.00 -0.00 0.43 -0.51 4.44 4.36 1a3iA1 PRO 2 HB2 0.00 0.12 0.01 -0.04 2.28 2.38 1a3iA1 PRO 2 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 1a3iA1 PRO 2 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1a3iA1 PRO 2 HG3 0.00 0.00 0.07 -0.04 2.03 2.06 1a3iA1 PRO 2 HD2 0.00 0.09 0.13 -0.04 3.68 3.86 1a3iA1 PRO 2 HD3 0.00 0.05 0.15 -0.04 3.65 3.81 1a3iA1 GLY 3 H 0.00 0.01 0.15 -0.55 8.43 8.05 1a3iA1 GLY 3 HA2 0.00 0.16 0.70 -0.51 4.01 4.36 1a3iA1 GLY 3 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 1a3iA1 PRO 4 HA 0.00 0.08 0.53 -0.51 4.44 4.55 1a3iA1 PRO 4 HB2 0.00 0.07 0.07 -0.04 2.28 2.38 1a3iA1 PRO 4 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 1a3iA1 PRO 4 HG2 0.00 0.14 0.04 -0.04 2.03 2.16 1a3iA1 PRO 4 HG3 0.00 -0.02 0.07 -0.04 2.03 2.03 1a3iA1 PRO 4 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 1a3iA1 PRO 4 HD3 0.00 0.12 0.17 -0.04 3.65 3.90 1a3iA1 PRO 5 HA 0.00 -0.01 0.39 -0.51 4.44 4.31 1a3iA1 PRO 5 HB2 0.00 0.05 -0.01 -0.04 2.28 2.27 1a3iA1 PRO 5 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 1a3iA1 PRO 5 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1a3iA1 PRO 5 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1a3iA1 PRO 5 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 1a3iA1 PRO 5 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 1a3iA1 GLY 6 H 0.00 0.03 0.15 -0.55 8.43 8.06 1a3iA1 GLY 6 HA2 0.00 0.18 0.79 -0.51 4.01 4.47 1a3iA1 GLY 6 HA3 0.00 -0.01 0.35 -0.51 4.01 3.83 1a3iA1 PRO 7 HA 0.00 0.05 0.39 -0.51 4.44 4.37 1a3iA1 PRO 7 HB2 0.00 0.12 0.08 -0.04 2.28 2.44 1a3iA1 PRO 7 HB3 0.00 -0.03 0.13 -0.04 2.02 2.07 1a3iA1 PRO 7 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 1a3iA1 PRO 7 HG3 0.00 -0.01 0.08 -0.04 2.03 2.06 1a3iA1 PRO 7 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 1a3iA1 PRO 7 HD3 0.00 0.13 0.19 -0.04 3.65 3.92 1a3iA1 PRO 8 HA 0.00 0.08 0.49 -0.51 4.44 4.49 1a3iA1 PRO 8 HB2 0.00 0.11 0.03 -0.04 2.28 2.37 1a3iA1 PRO 8 HB3 0.00 -0.03 0.13 -0.04 2.02 2.09 1a3iA1 PRO 8 HG2 0.00 0.01 0.06 -0.04 2.03 2.07 1a3iA1 PRO 8 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1a3iA1 PRO 8 HD2 0.00 0.09 0.15 -0.04 3.68 3.87 1a3iA1 PRO 8 HD3 0.00 0.09 0.19 -0.04 3.65 3.89 1a3iA1 GLY 9 H 0.00 0.06 0.05 -0.55 8.43 7.99 1a3iA1 GLY 9 HA2 0.00 0.25 0.55 -0.51 4.01 4.30 1a3iA1 GLY 9 HA3 0.00 0.03 0.18 -0.51 4.01 3.72