============================================================================= 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 ============================================================================= 1i8gA10 GLU 1 HA 0.00 -0.01 0.18 -0.75 4.29 3.70 1i8gA10 GLU 1 HB2 0.00 0.01 -0.01 -0.04 2.09 2.05 1i8gA10 GLU 1 HB3 0.00 0.00 0.05 -0.04 1.99 2.00 1i8gA10 GLU 1 HG2 0.00 0.02 0.04 -0.04 2.34 2.35 1i8gA10 GLU 1 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 1i8gA10 GLN 2 H 0.00 0.19 0.05 -0.55 8.47 8.16 1i8gA10 GLN 2 HA 0.00 0.08 0.70 -0.75 4.36 4.39 1i8gA10 GLN 2 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 1i8gA10 GLN 2 HB3 0.00 0.01 0.15 -0.04 2.02 2.13 1i8gA10 GLN 2 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 1i8gA10 GLN 2 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 1i8gA10 GLN 2 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 1i8gA10 GLN 2 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 1i8gA10 PRO 3 HA 0.00 0.04 0.65 -0.51 4.44 4.62 1i8gA10 PRO 3 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.23 1i8gA10 PRO 3 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1i8gA10 PRO 3 HG2 0.00 0.10 0.11 -0.04 2.03 2.20 1i8gA10 PRO 3 HG3 0.00 0.01 0.07 -0.04 2.03 2.06 1i8gA10 PRO 3 HD2 0.00 0.01 0.21 -0.04 3.68 3.85 1i8gA10 PRO 3 HD3 0.00 0.09 0.09 -0.04 3.65 3.78 1i8gA10 LEU 4 H 0.00 0.12 0.03 -0.55 8.37 7.98 1i8gA10 LEU 4 HA 0.00 0.22 0.51 -0.75 4.35 4.33 1i8gA10 LEU 4 HB2 0.00 0.16 -0.15 -0.04 1.64 1.60 1i8gA10 LEU 4 HB3 0.00 -0.04 0.07 -0.04 1.64 1.64 1i8gA10 LEU 4 HG 0.00 0.04 0.03 -0.04 1.64 1.67 1i8gA10 LEU 4 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1i8gA10 LEU 4 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1i8gA10 PRO 6 HA 0.00 -0.03 0.24 -0.51 4.44 4.14 1i8gA10 PRO 6 HB2 0.00 -0.00 0.06 -0.04 2.28 2.30 1i8gA10 PRO 6 HB3 0.00 -0.00 0.01 -0.04 2.02 1.98 1i8gA10 PRO 6 HG2 0.00 -0.02 0.13 -0.04 2.03 2.09 1i8gA10 PRO 6 HG3 0.00 0.00 0.03 -0.04 2.03 2.02 1i8gA10 PRO 6 HD2 0.00 -0.00 0.43 -0.04 3.68 4.06 1i8gA10 PRO 6 HD3 0.00 0.06 -0.99 -0.04 3.65 2.68 1i8gA10 VAL 7 H 0.00 0.10 0.11 -0.55 8.24 7.89 1i8gA10 VAL 7 HA 0.00 0.16 0.61 -0.75 4.13 4.14 1i8gA10 VAL 7 HB 0.00 0.00 0.07 -0.04 2.12 2.16 1i8gA10 VAL 7 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 1i8gA10 VAL 7 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 1i8gA10 THR 8 H 0.00 0.13 0.08 -0.55 8.28 7.94 1i8gA10 THR 8 HA 0.00 0.18 0.62 -0.75 4.39 4.44 1i8gA10 THR 8 HB 0.00 0.04 0.07 -0.04 4.32 4.39 1i8gA10 THR 8 HG23 0.00 -0.00 0.11 -0.04 1.22 1.29 1i8gA10 ASP 9 H 0.00 0.36 -0.38 -0.55 8.40 7.83 1i8gA10 ASP 9 HA 0.00 0.09 0.44 -0.75 4.63 4.40 1i8gA10 ASP 9 HB2 0.00 0.04 0.13 -0.04 2.71 2.84 1i8gA10 ASP 9 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 1i8gA10 LEU 10 H 0.00 0.39 0.08 -0.55 8.37 8.30 1i8gA10 LEU 10 HA 0.00 0.12 0.33 -0.75 4.35 4.05 1i8gA10 LEU 10 HB2 0.00 -0.00 0.05 -0.04 1.64 1.64 1i8gA10 LEU 10 HB3 0.00 0.13 -0.19 -0.04 1.64 1.54 1i8gA10 LEU 10 HG 0.00 -0.00 -0.03 -0.04 1.64 1.57 1i8gA10 LEU 10 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 1i8gA10 LEU 10 HD23 0.00 0.03 -0.25 -0.04 0.89 0.63