============================================================================= 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 ============================================================================= 1i8gA2 GLU 1 HA 0.00 -0.02 0.11 -0.75 4.29 3.63 1i8gA2 GLU 1 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 1i8gA2 GLU 1 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 1i8gA2 GLU 1 HG2 0.00 -0.04 -0.17 -0.04 2.34 2.09 1i8gA2 GLU 1 HG3 0.00 0.02 -0.05 -0.04 2.34 2.27 1i8gA2 GLN 2 H 0.00 0.12 -0.05 -0.55 8.47 8.00 1i8gA2 GLN 2 HA 0.00 0.16 0.60 -0.75 4.36 4.36 1i8gA2 GLN 2 HB2 0.00 -0.03 0.13 -0.04 2.15 2.22 1i8gA2 GLN 2 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 1i8gA2 GLN 2 HG2 0.00 0.02 -0.28 -0.04 2.40 2.10 1i8gA2 GLN 2 HG3 0.00 -0.04 -0.02 -0.04 2.39 2.28 1i8gA2 GLN 2 HE21 0.00 0.51 0.22 -0.04 6.97 7.66 1i8gA2 GLN 2 HE22 0.00 -0.09 0.07 -0.04 7.69 7.63 1i8gA2 PRO 3 HA 0.00 0.13 0.39 -0.51 4.44 4.45 1i8gA2 PRO 3 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 1i8gA2 PRO 3 HB3 0.00 0.03 0.00 -0.04 2.02 2.01 1i8gA2 PRO 3 HG2 0.00 -0.06 0.05 -0.04 2.03 1.98 1i8gA2 PRO 3 HG3 0.00 0.08 -0.01 -0.04 2.03 2.06 1i8gA2 PRO 3 HD2 0.00 0.13 0.08 -0.04 3.68 3.84 1i8gA2 PRO 3 HD3 0.00 0.18 -0.20 -0.04 3.65 3.58 1i8gA2 LEU 4 H 0.00 0.09 -0.06 -0.55 8.37 7.85 1i8gA2 LEU 4 HA 0.00 0.02 0.19 -0.75 4.35 3.80 1i8gA2 LEU 4 HB2 0.00 -0.01 -0.08 -0.04 1.64 1.51 1i8gA2 LEU 4 HB3 0.00 0.20 0.31 -0.04 1.64 2.11 1i8gA2 LEU 4 HG 0.00 -0.00 0.05 -0.04 1.64 1.64 1i8gA2 LEU 4 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1i8gA2 LEU 4 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1i8gA2 PRO 6 HA 0.00 -0.05 0.15 -0.51 4.44 4.03 1i8gA2 PRO 6 HB2 0.00 0.01 0.14 -0.04 2.28 2.39 1i8gA2 PRO 6 HB3 0.00 -0.02 0.08 -0.04 2.02 2.05 1i8gA2 PRO 6 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 1i8gA2 PRO 6 HG3 0.00 -0.00 0.07 -0.04 2.03 2.06 1i8gA2 PRO 6 HD2 0.00 -0.01 -0.06 -0.04 3.68 3.57 1i8gA2 PRO 6 HD3 0.00 0.04 0.40 -0.04 3.65 4.05 1i8gA2 VAL 7 H 0.00 0.06 0.03 -0.55 8.24 7.78 1i8gA2 VAL 7 HA 0.00 0.20 0.67 -0.75 4.13 4.25 1i8gA2 VAL 7 HB 0.00 0.03 0.02 -0.04 2.12 2.12 1i8gA2 VAL 7 HG13 0.00 0.03 0.06 -0.04 0.97 1.02 1i8gA2 VAL 7 HG23 0.00 0.01 0.09 -0.04 0.95 1.00 1i8gA2 THR 8 H 0.00 0.14 0.12 -0.55 8.28 7.99 1i8gA2 THR 8 HA 0.00 0.11 0.76 -0.75 4.39 4.51 1i8gA2 THR 8 HB 0.00 0.06 0.00 -0.04 4.32 4.34 1i8gA2 THR 8 HG23 0.00 0.00 0.00 -0.04 1.22 1.18 1i8gA2 ASP 9 H 0.00 0.17 -0.04 -0.55 8.40 7.98 1i8gA2 ASP 9 HA 0.00 0.16 0.69 -0.75 4.63 4.73 1i8gA2 ASP 9 HB2 0.00 0.02 -0.07 -0.04 2.71 2.62 1i8gA2 ASP 9 HB3 0.00 0.05 0.13 -0.04 2.70 2.84 1i8gA2 LEU 10 H 0.00 0.07 0.03 -0.55 8.37 7.93 1i8gA2 LEU 10 HA 0.00 0.23 0.52 -0.75 4.35 4.34 1i8gA2 LEU 10 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 1i8gA2 LEU 10 HB3 0.00 0.01 0.00 -0.04 1.64 1.61 1i8gA2 LEU 10 HG 0.00 0.02 0.02 -0.04 1.64 1.65 1i8gA2 LEU 10 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1i8gA2 LEU 10 HD23 0.00 0.01 0.02 -0.04 0.89 0.88