============================================================================= 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 ============================================================================= 1i8gA9 GLU 1 HA 0.00 -0.09 0.20 -0.75 4.29 3.64 1i8gA9 GLU 1 HB2 0.00 -0.01 0.07 -0.04 2.09 2.10 1i8gA9 GLU 1 HB3 0.00 -0.00 -0.05 -0.04 1.99 1.90 1i8gA9 GLU 1 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1i8gA9 GLU 1 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 1i8gA9 GLN 2 H 0.00 0.07 0.05 -0.55 8.47 8.04 1i8gA9 GLN 2 HA 0.00 0.19 0.54 -0.75 4.36 4.33 1i8gA9 GLN 2 HB2 0.00 -0.05 0.14 -0.04 2.15 2.20 1i8gA9 GLN 2 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 1i8gA9 GLN 2 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.31 1i8gA9 GLN 2 HG3 0.00 0.06 -0.10 -0.04 2.39 2.31 1i8gA9 GLN 2 HE21 0.00 -0.02 0.01 -0.04 6.97 6.91 1i8gA9 GLN 2 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1i8gA9 PRO 3 HA 0.00 0.10 0.63 -0.51 4.44 4.66 1i8gA9 PRO 3 HB2 0.00 -0.05 0.02 -0.04 2.28 2.21 1i8gA9 PRO 3 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1i8gA9 PRO 3 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1i8gA9 PRO 3 HG3 0.00 0.04 0.06 -0.04 2.03 2.08 1i8gA9 PRO 3 HD2 0.00 0.08 0.28 -0.04 3.68 4.00 1i8gA9 PRO 3 HD3 0.00 0.31 0.17 -0.04 3.65 4.09 1i8gA9 LEU 4 H 0.00 0.12 0.09 -0.55 8.37 8.03 1i8gA9 LEU 4 HA 0.00 0.17 0.38 -0.75 4.35 4.15 1i8gA9 LEU 4 HB2 0.00 0.09 -0.20 -0.04 1.64 1.48 1i8gA9 LEU 4 HB3 0.00 -0.01 0.06 -0.04 1.64 1.64 1i8gA9 LEU 4 HG 0.00 0.03 0.05 -0.04 1.64 1.68 1i8gA9 LEU 4 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.87 1i8gA9 LEU 4 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1i8gA9 PRO 6 HA 0.00 -0.11 0.24 -0.51 4.44 4.06 1i8gA9 PRO 6 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 1i8gA9 PRO 6 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 1i8gA9 PRO 6 HG2 0.00 0.02 0.16 -0.04 2.03 2.17 1i8gA9 PRO 6 HG3 0.00 -0.00 0.01 -0.04 2.03 2.00 1i8gA9 PRO 6 HD2 0.00 0.05 0.80 -0.04 3.68 4.48 1i8gA9 PRO 6 HD3 0.00 -0.02 -1.53 -0.04 3.65 2.06 1i8gA9 VAL 7 H 0.00 0.05 0.04 -0.55 8.24 7.78 1i8gA9 VAL 7 HA 0.00 0.19 0.34 -0.75 4.13 3.91 1i8gA9 VAL 7 HB 0.00 0.05 0.09 -0.04 2.12 2.22 1i8gA9 VAL 7 HG13 0.00 0.03 -0.07 -0.04 0.97 0.89 1i8gA9 VAL 7 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 1i8gA9 THR 8 H 0.00 0.10 -0.01 -0.55 8.28 7.82 1i8gA9 THR 8 HA 0.00 0.18 0.38 -0.75 4.39 4.20 1i8gA9 THR 8 HB 0.00 0.01 0.08 -0.04 4.32 4.36 1i8gA9 THR 8 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1i8gA9 ASP 9 H 0.00 0.17 -0.15 -0.55 8.40 7.87 1i8gA9 ASP 9 HA 0.00 0.09 0.51 -0.75 4.63 4.47 1i8gA9 ASP 9 HB2 0.00 0.04 0.13 -0.04 2.71 2.84 1i8gA9 ASP 9 HB3 0.00 0.06 0.05 -0.04 2.70 2.76 1i8gA9 LEU 10 H 0.00 0.20 0.09 -0.55 8.37 8.12 1i8gA9 LEU 10 HA 0.00 0.14 0.34 -0.75 4.35 4.08 1i8gA9 LEU 10 HB2 0.00 0.00 0.04 -0.04 1.64 1.64 1i8gA9 LEU 10 HB3 0.00 0.13 -0.15 -0.04 1.64 1.59 1i8gA9 LEU 10 HG 0.00 0.01 -0.09 -0.04 1.64 1.52 1i8gA9 LEU 10 HD13 0.00 0.03 -0.30 -0.04 0.93 0.62 1i8gA9 LEU 10 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84