============================================================================= 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 ============================================================================= 1t0cA12 GLU 1 HA 0.00 -0.09 0.21 -0.75 4.29 3.65 1t0cA12 GLU 1 HB2 0.00 0.06 0.06 -0.04 2.09 2.16 1t0cA12 GLU 1 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 1t0cA12 GLU 1 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 1t0cA12 GLU 1 HG3 0.00 -0.24 0.12 -0.04 2.34 2.18 1t0cA12 ALA 2 H 0.00 0.15 0.12 -0.55 8.40 8.12 1t0cA12 ALA 2 HA 0.00 0.06 0.37 -0.75 4.34 4.01 1t0cA12 ALA 2 HB3 0.00 0.06 0.07 -0.04 1.41 1.50 1t0cA12 GLU 3 H 0.00 0.20 -0.38 -0.55 8.60 7.87 1t0cA12 GLU 3 HA 0.00 0.16 0.56 -0.75 4.29 4.26 1t0cA12 GLU 3 HB2 0.00 0.00 0.02 -0.04 2.09 2.07 1t0cA12 GLU 3 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 1t0cA12 GLU 3 HG2 0.00 0.03 -0.06 -0.04 2.34 2.27 1t0cA12 GLU 3 HG3 0.00 0.12 -0.09 -0.04 2.34 2.33 1t0cA12 ASP 4 H 0.00 0.04 -0.30 -0.55 8.40 7.59 1t0cA12 ASP 4 HA 0.00 0.22 0.70 -0.75 4.63 4.79 1t0cA12 ASP 4 HB2 0.00 -0.07 0.01 -0.04 2.71 2.62 1t0cA12 ASP 4 HB3 0.00 0.10 0.07 -0.04 2.70 2.83 1t0cA12 LEU 5 H 0.00 -0.04 -0.83 -0.55 8.37 6.96 1t0cA12 LEU 5 HA 0.00 0.26 0.62 -0.75 4.35 4.48 1t0cA12 LEU 5 HB2 0.00 -0.21 0.19 -0.04 1.64 1.58 1t0cA12 LEU 5 HB3 0.00 0.05 0.04 -0.04 1.64 1.68 1t0cA12 LEU 5 HG 0.00 -0.00 0.08 -0.04 1.64 1.67 1t0cA12 LEU 5 HD13 0.00 0.03 -0.01 -0.04 0.93 0.90 1t0cA12 LEU 5 HD23 0.00 -0.03 0.05 -0.04 0.89 0.87 1t0cA12 GLN 6 H 0.00 -0.11 -0.32 -0.55 8.47 7.49 1t0cA12 GLN 6 HA 0.00 0.12 0.75 -0.75 4.36 4.48 1t0cA12 GLN 6 HB2 0.00 0.02 -0.10 -0.04 2.15 2.02 1t0cA12 GLN 6 HB3 0.00 0.02 0.07 -0.04 2.02 2.06 1t0cA12 GLN 6 HG2 0.00 0.01 -0.07 -0.04 2.40 2.29 1t0cA12 GLN 6 HG3 0.00 0.16 -0.82 -0.04 2.39 1.69 1t0cA12 GLN 6 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.82 1t0cA12 GLN 6 HE22 0.00 0.03 -0.06 -0.04 7.69 7.62 1t0cA12 VAL 7 H 0.00 0.06 0.01 -0.55 8.24 7.76 1t0cA12 VAL 7 HA 0.00 0.15 0.48 -0.75 4.13 4.01 1t0cA12 VAL 7 HB 0.00 0.00 0.04 -0.04 2.12 2.12 1t0cA12 VAL 7 HG13 0.00 -0.04 0.00 -0.04 0.97 0.89 1t0cA12 VAL 7 HG23 0.00 -0.11 -0.13 -0.04 0.95 0.67 1t0cA12 GLY 8 H 0.00 1.21 0.25 -0.55 8.43 9.35 1t0cA12 GLY 8 HA2 0.00 0.01 0.11 -0.51 4.01 3.62 1t0cA12 GLY 8 HA3 0.00 0.23 0.70 -0.51 4.01 4.43 1t0cA12 GLN 9 H 0.00 0.10 0.07 -0.55 8.47 8.09 1t0cA12 GLN 9 HA 0.00 0.17 0.42 -0.75 4.36 4.20 1t0cA12 GLN 9 HB2 0.00 -0.13 0.09 -0.04 2.15 2.07 1t0cA12 GLN 9 HB3 0.00 0.06 0.05 -0.04 2.02 2.08 1t0cA12 GLN 9 HG2 0.00 -0.03 -0.05 -0.04 2.40 2.28 1t0cA12 GLN 9 HG3 0.00 0.01 -0.00 -0.04 2.39 2.35 1t0cA12 GLN 9 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1t0cA12 GLN 9 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 1t0cA12 VAL 10 H 0.00 -0.16 -0.18 -0.55 8.24 7.36 1t0cA12 VAL 10 HA 0.00 0.21 0.43 -0.75 4.13 4.01 1t0cA12 VAL 10 HB 0.00 0.19 0.04 -0.04 2.12 2.31 1t0cA12 VAL 10 HG13 0.00 -0.08 -0.08 -0.04 0.97 0.77 1t0cA12 VAL 10 HG23 0.00 0.01 -0.12 -0.04 0.95 0.79 1t0cA12 GLU 11 H 0.00 -0.06 0.16 -0.55 8.60 8.15 1t0cA12 GLU 11 HA 0.00 0.11 0.41 -0.75 4.29 4.05 1t0cA12 GLU 11 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 1t0cA12 GLU 11 HB3 0.00 0.17 -0.38 -0.04 1.99 1.74 1t0cA12 GLU 11 HG2 0.00 -0.22 -0.07 -0.04 2.34 2.00 1t0cA12 GLU 11 HG3 0.00 0.02 -0.74 -0.04 2.34 1.58 1t0cA12 LEU 12 H 0.00 0.07 0.13 -0.55 8.37 8.02 1t0cA12 LEU 12 HA 0.00 0.09 0.40 -0.75 4.35 4.09 1t0cA12 LEU 12 HB2 0.00 0.10 -0.05 -0.04 1.64 1.65 1t0cA12 LEU 12 HB3 0.00 0.08 0.04 -0.04 1.64 1.72 1t0cA12 LEU 12 HG 0.00 -0.01 0.06 -0.04 1.64 1.65 1t0cA12 LEU 12 HD13 0.00 -0.15 -0.12 -0.04 0.93 0.62 1t0cA12 LEU 12 HD23 0.00 0.04 -0.06 -0.04 0.89 0.83 1t0cA12 GLY 13 H 0.00 0.11 0.28 -0.55 8.43 8.27 1t0cA12 GLY 13 HA2 0.00 0.28 0.66 -0.51 4.01 4.45 1t0cA12 GLY 13 HA3 0.00 -0.07 0.57 -0.51 4.01 4.01 1t0cA12 GLY 14 H 0.00 0.60 -0.35 -0.55 8.43 8.14 1t0cA12 GLY 14 HA2 0.00 -0.02 0.22 -0.51 4.01 3.71 1t0cA12 GLY 14 HA3 0.00 0.08 0.27 -0.51 4.01 3.86 1t0cA12 GLY 15 H 0.00 -0.03 -0.56 -0.55 8.43 7.29 1t0cA12 GLY 15 HA2 0.00 0.15 0.73 -0.51 4.01 4.38 1t0cA12 GLY 15 HA3 0.00 0.12 0.27 -0.51 4.01 3.90 1t0cA12 PRO 16 HA 0.00 0.14 0.50 -0.51 4.44 4.57 1t0cA12 PRO 16 HB2 0.00 0.08 0.04 -0.04 2.28 2.36 1t0cA12 PRO 16 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1t0cA12 PRO 16 HG2 0.00 -0.00 0.14 -0.04 2.03 2.13 1t0cA12 PRO 16 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1t0cA12 PRO 16 HD2 0.00 0.06 0.11 -0.04 3.68 3.81 1t0cA12 PRO 16 HD3 0.00 0.21 0.16 -0.04 3.65 3.98 1t0cA12 GLY 17 H 0.00 0.16 0.01 -0.55 8.43 8.05 1t0cA12 GLY 17 HA2 0.00 0.19 0.57 -0.51 4.01 4.26 1t0cA12 GLY 17 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 1t0cA12 ALA 18 H 0.00 0.27 -1.26 -0.55 8.40 6.87 1t0cA12 ALA 18 HA 0.00 0.24 0.81 -0.75 4.34 4.64 1t0cA12 ALA 18 HB3 0.00 0.04 -0.16 -0.04 1.41 1.25 1t0cA12 GLY 19 H 0.00 0.08 -0.02 -0.55 8.43 7.95 1t0cA12 GLY 19 HA2 0.00 0.08 0.28 -0.51 4.01 3.86 1t0cA12 GLY 19 HA3 0.00 0.10 0.41 -0.51 4.01 4.01 1t0cA12 SER 20 H 0.00 0.20 0.05 -0.55 8.46 8.16 1t0cA12 SER 20 HA 0.00 0.22 0.95 -0.75 4.49 4.90 1t0cA12 SER 20 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 1t0cA12 SER 20 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 1t0cA12 LEU 21 H 0.00 0.21 -0.07 -0.55 8.37 7.96 1t0cA12 LEU 21 HA 0.00 0.02 0.41 -0.75 4.35 4.02 1t0cA12 LEU 21 HB2 0.00 0.07 0.10 -0.04 1.64 1.77 1t0cA12 LEU 21 HB3 0.00 -0.12 -0.05 -0.04 1.64 1.42 1t0cA12 LEU 21 HG 0.00 0.03 0.02 -0.04 1.64 1.64 1t0cA12 LEU 21 HD13 0.00 -0.02 0.07 -0.04 0.93 0.93 1t0cA12 LEU 21 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 1t0cA12 GLN 22 H 0.00 0.12 0.21 -0.55 8.47 8.25 1t0cA12 GLN 22 HA 0.00 0.19 0.66 -0.75 4.36 4.46 1t0cA12 GLN 22 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 1t0cA12 GLN 22 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 1t0cA12 GLN 22 HG2 0.00 0.02 0.07 -0.04 2.40 2.45 1t0cA12 GLN 22 HG3 0.00 0.03 -0.09 -0.04 2.39 2.29 1t0cA12 GLN 22 HE21 0.00 -0.02 -0.27 -0.04 6.97 6.64 1t0cA12 GLN 22 HE22 0.00 0.02 -0.03 -0.04 7.69 7.63 1t0cA12 PRO 23 HA 0.00 0.14 0.49 -0.51 4.44 4.56 1t0cA12 PRO 23 HB2 0.00 0.09 -0.04 -0.04 2.28 2.28 1t0cA12 PRO 23 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1t0cA12 PRO 23 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 1t0cA12 PRO 23 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 1t0cA12 PRO 23 HD2 0.00 -0.01 -0.07 -0.04 3.68 3.57 1t0cA12 PRO 23 HD3 0.00 0.13 0.18 -0.04 3.65 3.92 1t0cA12 LEU 24 H 0.00 0.15 -0.36 -0.55 8.37 7.62 1t0cA12 LEU 24 HA 0.00 0.19 0.71 -0.75 4.35 4.49 1t0cA12 LEU 24 HB2 0.00 0.04 0.18 -0.04 1.64 1.82 1t0cA12 LEU 24 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 1t0cA12 LEU 24 HG 0.00 -0.13 -0.06 -0.04 1.64 1.41 1t0cA12 LEU 24 HD13 0.00 0.08 -0.11 -0.04 0.93 0.87 1t0cA12 LEU 24 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1t0cA12 ALA 25 H 0.00 0.31 -0.92 -0.55 8.40 7.25 1t0cA12 ALA 25 HA 0.00 0.22 0.52 -0.75 4.34 4.33 1t0cA12 ALA 25 HB3 0.00 -0.02 0.06 -0.04 1.41 1.40 1t0cA12 LEU 26 H 0.00 0.09 -0.61 -0.55 8.37 7.30 1t0cA12 LEU 26 HA 0.00 0.03 0.24 -0.75 4.35 3.86 1t0cA12 LEU 26 HB2 0.00 0.08 -0.40 -0.04 1.64 1.28 1t0cA12 LEU 26 HB3 0.00 -0.01 0.21 -0.04 1.64 1.80 1t0cA12 LEU 26 HG 0.00 0.00 -0.03 -0.04 1.64 1.57 1t0cA12 LEU 26 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1t0cA12 LEU 26 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1t0cA12 GLU 27 H 0.00 0.04 -0.64 -0.55 8.60 7.46 1t0cA12 GLU 27 HA 0.00 0.09 0.42 -0.75 4.29 4.04 1t0cA12 GLU 27 HB2 0.00 0.32 -0.28 -0.04 2.09 2.09 1t0cA12 GLU 27 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 1t0cA12 GLU 27 HG2 0.00 -0.18 0.16 -0.04 2.34 2.27 1t0cA12 GLU 27 HG3 0.00 0.13 0.12 -0.04 2.34 2.55 1t0cA12 GLY 28 H 0.00 0.24 0.14 -0.55 8.43 8.27 1t0cA12 GLY 28 HA2 0.00 0.10 0.35 -0.51 4.01 3.95 1t0cA12 GLY 28 HA3 0.00 0.17 0.52 -0.51 4.01 4.18 1t0cA12 SER 29 H 0.00 0.06 -0.10 -0.55 8.46 7.87 1t0cA12 SER 29 HA 0.00 0.04 0.25 -0.75 4.49 4.02 1t0cA12 SER 29 HB2 0.00 -0.06 -0.39 -0.04 3.95 3.45 1t0cA12 SER 29 HB3 0.00 0.12 0.17 -0.04 3.93 4.17 1t0cA12 LEU 30 H 0.00 -0.02 -0.73 -0.55 8.37 7.08 1t0cA12 LEU 30 HA 0.00 0.01 0.17 -0.75 4.35 3.77 1t0cA12 LEU 30 HB2 0.00 0.40 0.41 -0.04 1.64 2.41 1t0cA12 LEU 30 HB3 0.00 -0.01 0.20 -0.04 1.64 1.80 1t0cA12 LEU 30 HG 0.00 0.00 -0.06 -0.04 1.64 1.54 1t0cA12 LEU 30 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1t0cA12 LEU 30 HD23 0.00 0.00 -0.37 -0.04 0.89 0.48 1t0cA12 GLN 31 H 0.00 0.19 -0.21 -0.55 8.47 7.91 1t0cA12 GLN 31 HA 0.00 0.07 0.20 -0.75 4.36 3.88 1t0cA12 GLN 31 HB2 0.00 0.07 -0.30 -0.04 2.15 1.87 1t0cA12 GLN 31 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 1t0cA12 GLN 31 HG2 0.00 -0.06 0.02 -0.04 2.40 2.31 1t0cA12 GLN 31 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 1t0cA12 GLN 31 HE21 0.00 -0.01 0.08 -0.04 6.97 7.00 1t0cA12 GLN 31 HE22 0.00 -0.10 0.08 -0.04 7.69 7.64