============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 12 0.900 1.098 -2.727 -0.049 -99.200 -91.000 TYR 17 0.840 9.218 -1.862 -0.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA11 ARG 1 H 0.05 0.00 0.14 -0.55 8.46 8.10 1fryA11 ARG 1 HA 0.12 -0.09 0.12 -0.75 4.34 3.73 1fryA11 ARG 1 HB3 0.05 -0.04 -0.05 -0.04 1.80 1.71 1fryA11 ARG 1 HG3 0.16 -0.03 0.00 -0.04 1.67 1.76 1fryA11 ARG 1 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 1fryA11 ARG 1 HB2 0.11 -0.04 0.04 -0.04 1.90 1.96 1fryA11 ARG 1 HG2 0.08 0.01 0.07 -0.04 1.67 1.80 1fryA11 ARG 1 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1fryA11 GLY 2 H 0.02 0.01 0.04 -0.55 8.43 7.95 1fryA11 GLY 2 HA2 -0.01 0.24 0.86 -0.51 4.01 4.59 1fryA11 GLY 2 HA3 0.00 -0.12 0.39 -0.51 4.01 3.78 1fryA11 LEU 3 H 0.00 0.08 0.11 -0.55 8.37 8.02 1fryA11 LEU 3 HA 0.00 0.07 0.33 -0.75 4.35 4.00 1fryA11 LEU 3 HB3 0.00 -0.46 0.09 -0.04 1.64 1.23 1fryA11 LEU 3 HG 0.00 -0.02 0.01 -0.04 1.64 1.60 1fryA11 LEU 3 HD13 0.00 0.02 0.06 -0.04 0.93 0.97 1fryA11 LEU 3 HD23 0.01 0.03 -0.19 -0.04 0.89 0.70 1fryA11 LEU 3 HB2 0.01 0.10 -0.49 -0.04 1.64 1.22 1fryA11 ARG 4 H -0.00 -0.12 0.19 -0.55 8.46 7.98 1fryA11 ARG 4 HA -0.00 0.36 0.90 -0.75 4.34 4.85 1fryA11 ARG 4 HB3 -0.00 0.05 -0.08 -0.04 1.80 1.72 1fryA11 ARG 4 HG3 -0.00 -0.17 -0.06 -0.04 1.67 1.39 1fryA11 ARG 4 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.19 1fryA11 ARG 4 HB2 -0.00 0.07 0.14 -0.04 1.90 2.06 1fryA11 ARG 4 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 1fryA11 ARG 4 HD2 -0.00 0.05 -0.06 -0.04 3.22 3.17 1fryA11 ARG 5 H 0.00 -0.25 0.10 -0.55 8.46 7.76 1fryA11 ARG 5 HA 0.00 0.09 0.27 -0.75 4.34 3.95 1fryA11 ARG 5 HB3 0.00 0.01 -0.04 -0.04 1.80 1.72 1fryA11 ARG 5 HG3 -0.00 0.00 0.22 -0.04 1.67 1.85 1fryA11 ARG 5 HD3 -0.00 -0.07 0.04 -0.04 3.22 3.14 1fryA11 ARG 5 HB2 -0.00 -0.01 -0.39 -0.04 1.90 1.46 1fryA11 ARG 5 HG2 0.00 -0.05 0.13 -0.04 1.67 1.71 1fryA11 ARG 5 HD2 -0.00 0.07 0.12 -0.04 3.22 3.37 1fryA11 LEU 6 H 0.00 -0.11 0.16 -0.55 8.37 7.87 1fryA11 LEU 6 HA 0.00 0.18 0.46 -0.75 4.35 4.23 1fryA11 LEU 6 HB3 0.00 0.08 0.09 -0.04 1.64 1.77 1fryA11 LEU 6 HG 0.00 -0.05 0.03 -0.04 1.64 1.58 1fryA11 LEU 6 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 1fryA11 LEU 6 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 1fryA11 LEU 6 HB2 0.00 -0.13 0.12 -0.04 1.64 1.59 1fryA11 GLY 7 H 0.00 -0.22 -0.47 -0.55 8.43 7.20 1fryA11 GLY 7 HA2 0.01 0.27 0.68 -0.51 4.01 4.45 1fryA11 GLY 7 HA3 0.01 -0.05 0.25 -0.51 4.01 3.71 1fryA11 ARG 8 H 0.02 0.13 0.02 -0.55 8.46 8.08 1fryA11 ARG 8 HA 0.02 0.16 0.86 -0.75 4.34 4.62 1fryA11 ARG 8 HB3 0.06 -0.07 0.04 -0.04 1.80 1.79 1fryA11 ARG 8 HG3 0.03 0.01 0.12 -0.04 1.67 1.80 1fryA11 ARG 8 HD3 0.02 -0.06 -0.10 -0.04 3.22 3.04 1fryA11 ARG 8 HB2 0.03 -0.02 0.13 -0.04 1.90 2.00 1fryA11 ARG 8 HG2 0.07 -0.02 0.19 -0.04 1.67 1.87 1fryA11 ARG 8 HD2 0.02 0.02 -0.03 -0.04 3.22 3.18 1fryA11 LYS 9 H 0.01 -0.00 0.11 -0.55 8.42 7.97 1fryA11 LYS 9 HA -0.01 0.34 0.77 -0.75 4.32 4.66 1fryA11 LYS 9 HB3 -0.00 -0.14 -0.25 -0.04 1.79 1.36 1fryA11 LYS 9 HG3 -0.01 0.07 -0.03 -0.04 1.46 1.45 1fryA11 LYS 9 HD3 -0.01 -0.12 -0.16 -0.04 1.68 1.36 1fryA11 LYS 9 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.85 1fryA11 LYS 9 HB2 -0.00 0.26 -0.43 -0.04 1.87 1.66 1fryA11 LYS 9 HG2 -0.02 0.01 -0.22 -0.04 1.46 1.19 1fryA11 LYS 9 HD2 -0.01 0.10 -0.11 -0.04 1.69 1.64 1fryA11 LYS 9 HE2 -0.01 -0.00 -0.19 -0.04 2.99 2.74 1fryA11 ILE 10 H -0.00 0.01 0.13 -0.55 8.25 7.84 1fryA11 ILE 10 HA -0.01 0.14 0.40 -0.75 4.18 3.96 1fryA11 ILE 10 HB 0.00 -0.09 0.15 -0.04 1.89 1.91 1fryA11 ILE 10 HG13 -0.00 -0.09 0.13 -0.04 1.21 1.20 1fryA11 ILE 10 HG23 -0.00 0.02 0.00 -0.04 0.93 0.91 1fryA11 ILE 10 HD13 0.00 0.01 0.05 -0.04 0.88 0.91 1fryA11 ILE 10 HG12 -0.00 0.08 0.08 -0.04 1.49 1.60 1fryA11 ALA 11 H 0.00 0.15 -0.06 -0.55 8.40 7.95 1fryA11 ALA 11 HA -0.06 0.25 0.49 -0.75 4.34 4.27 1fryA11 ALA 11 HB3 0.00 -0.03 -0.09 -0.04 1.41 1.25 1fryA11 HIS 12 H 0.05 -0.16 0.18 -0.55 8.41 7.94 1fryA11 HIS 12 HA -0.02 0.18 0.60 -0.75 4.63 4.63 1fryA11 HIS 12 HB3 -0.03 0.10 -0.39 -0.04 3.20 2.83 1fryA11 HIS 12 HD2 -0.03 0.04 -0.02 -0.04 6.97 6.92 1fryA11 HIS 12 HE1 -0.16 0.01 0.00 -0.04 7.75 7.56 1fryA11 HIS 12 HB2 -0.03 0.07 0.07 -0.04 3.26 3.34 1fryA11 GLY 13 H 0.40 0.12 0.21 -0.55 8.43 8.61 1fryA11 GLY 13 HA2 -0.03 0.25 0.58 -0.51 4.01 4.30 1fryA11 GLY 13 HA3 -0.06 0.16 0.37 -0.51 4.01 3.96 1fryA11 VAL 14 H 0.06 0.00 -0.12 -0.55 8.24 7.63 1fryA11 VAL 14 HA 0.10 -0.31 0.48 -0.75 4.13 3.65 1fryA11 VAL 14 HB 0.03 0.00 -0.01 -0.04 2.12 2.09 1fryA11 VAL 14 HG13 0.03 0.01 -0.24 -0.04 0.97 0.73 1fryA11 VAL 14 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 1fryA11 LYS 15 H 0.05 0.08 -0.47 -0.55 8.42 7.53 1fryA11 LYS 15 HA 0.04 0.10 0.26 -0.75 4.32 3.97 1fryA11 LYS 15 HB3 0.02 0.16 0.00 -0.04 1.79 1.93 1fryA11 LYS 15 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1fryA11 LYS 15 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 1fryA11 LYS 15 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1fryA11 LYS 15 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.80 1fryA11 LYS 15 HG2 0.01 0.05 -0.23 -0.04 1.46 1.25 1fryA11 LYS 15 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 1fryA11 LYS 15 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1fryA11 LYS 16 H 0.09 -0.04 -0.77 -0.55 8.42 7.14 1fryA11 LYS 16 HA 0.07 0.22 0.86 -0.75 4.32 4.71 1fryA11 LYS 16 HB3 0.06 0.01 0.02 -0.04 1.79 1.84 1fryA11 LYS 16 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1fryA11 LYS 16 HD3 0.01 -0.17 -0.03 -0.04 1.68 1.45 1fryA11 LYS 16 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.80 1fryA11 LYS 16 HB2 0.20 0.01 -0.02 -0.04 1.87 2.01 1fryA11 LYS 16 HG2 0.05 0.04 0.22 -0.04 1.46 1.72 1fryA11 LYS 16 HD2 0.01 0.05 -0.38 -0.04 1.69 1.33 1fryA11 LYS 16 HE2 -0.25 -0.10 -0.04 -0.04 2.99 2.56 1fryA11 TYR 17 H 0.28 1.02 0.33 -0.55 8.29 9.37 1fryA11 TYR 17 HA 0.01 0.14 0.66 -0.75 4.56 4.62 1fryA11 TYR 17 HB3 0.02 -0.12 0.09 -0.04 2.98 2.93 1fryA11 TYR 17 HD2 0.02 -0.05 -0.07 -0.04 7.15 7.01 1fryA11 TYR 17 HE2 0.02 0.02 -0.01 -0.04 6.85 6.83 1fryA11 TYR 17 HB2 0.03 -0.01 0.07 -0.04 3.06 3.11 1fryA11 GLY 18 H 0.18 -0.21 0.19 -0.55 8.43 8.05 1fryA11 GLY 18 HA2 0.06 0.08 0.37 -0.51 4.01 4.01 1fryA11 GLY 18 HA3 0.06 0.30 0.83 -0.51 4.01 4.68 1fryA11 PRO 19 HA 0.04 0.14 0.52 -0.51 4.44 4.63 1fryA11 PRO 19 HB3 0.03 0.09 0.05 -0.04 2.02 2.15 1fryA11 PRO 19 HG3 0.01 0.13 -0.03 -0.04 2.03 2.10 1fryA11 PRO 19 HD3 0.06 0.55 -0.71 -0.04 3.65 3.51 1fryA11 PRO 19 HB2 0.07 0.05 -0.03 -0.04 2.28 2.33 1fryA11 PRO 19 HG2 0.14 0.02 -0.03 -0.04 2.03 2.12 1fryA11 PRO 19 HD2 0.24 -0.17 -0.15 -0.04 3.68 3.56 1fryA11 THR 20 H 0.13 -0.01 -0.26 -0.55 8.28 7.60 1fryA11 THR 20 HA 0.05 0.14 0.31 -0.75 4.39 4.13 1fryA11 THR 20 HB 0.06 -0.18 -0.03 -0.04 4.32 4.13 1fryA11 THR 20 HG23 -0.02 -0.05 -0.05 -0.04 1.22 1.06 1fryA11 VAL 21 H 0.04 0.03 -1.32 -0.55 8.24 6.44 1fryA11 VAL 21 HA 0.01 -0.08 0.25 -0.75 4.13 3.56 1fryA11 VAL 21 HB 0.01 -0.25 0.20 -0.04 2.12 2.05 1fryA11 VAL 21 HG13 0.03 -0.03 0.12 -0.04 0.97 1.04 1fryA11 VAL 21 HG23 0.02 0.03 -0.08 -0.04 0.95 0.87 1fryA11 LEU 22 H 0.01 -0.16 0.21 -0.55 8.37 7.88 1fryA11 LEU 22 HA 0.00 0.06 0.43 -0.75 4.35 4.09 1fryA11 LEU 22 HB3 0.00 0.06 0.55 -0.04 1.64 2.21 1fryA11 LEU 22 HG 0.01 0.05 0.01 -0.04 1.64 1.67 1fryA11 LEU 22 HD13 0.00 0.02 -0.15 -0.04 0.93 0.76 1fryA11 LEU 22 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1fryA11 LEU 22 HB2 0.01 0.09 -0.31 -0.04 1.64 1.39 1fryA11 ARG 23 H -0.00 0.52 -0.02 -0.55 8.46 8.40 1fryA11 ARG 23 HA -0.01 0.16 0.54 -0.75 4.34 4.28 1fryA11 ARG 23 HB3 -0.02 0.05 0.20 -0.04 1.80 1.99 1fryA11 ARG 23 HG3 -0.01 0.03 0.07 -0.04 1.67 1.71 1fryA11 ARG 23 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1fryA11 ARG 23 HB2 -0.02 0.07 0.11 -0.04 1.90 2.02 1fryA11 ARG 23 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.56 1fryA11 ARG 23 HD2 -0.01 0.02 0.08 -0.04 3.22 3.27 1fryA11 ILE 24 H -0.00 -0.43 -0.75 -0.55 8.25 6.52 1fryA11 ILE 24 HA -0.01 0.31 0.82 -0.75 4.18 4.55 1fryA11 ILE 24 HB 0.00 -0.02 -0.16 -0.04 1.89 1.67 1fryA11 ILE 24 HG13 0.00 -0.48 0.00 -0.04 1.21 0.69 1fryA11 ILE 24 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.56 1fryA11 ILE 24 HD13 0.01 -0.03 -0.32 -0.04 0.88 0.50 1fryA11 ILE 24 HG12 -0.00 0.32 -0.22 -0.04 1.49 1.54 1fryA11 ILE 25 H 0.00 -0.33 0.09 -0.55 8.25 7.47 1fryA11 ILE 25 HA 0.00 0.39 0.93 -0.75 4.18 4.75 1fryA11 ILE 25 HB 0.01 -0.36 0.15 -0.04 1.89 1.65 1fryA11 ILE 25 HG13 0.01 -0.21 0.11 -0.04 1.21 1.08 1fryA11 ILE 25 HG23 0.01 0.05 0.09 -0.04 0.93 1.04 1fryA11 ILE 25 HD13 0.02 0.04 0.01 -0.04 0.88 0.90 1fryA11 ILE 25 HG12 0.01 0.14 -0.23 -0.04 1.49 1.36 1fryA11 ARG 26 H 0.00 -0.33 0.16 -0.55 8.46 7.74 1fryA11 ARG 26 HA 0.00 -0.04 0.51 -0.75 4.34 4.06 1fryA11 ARG 26 HB3 0.00 -0.02 0.16 -0.04 1.80 1.90 1fryA11 ARG 26 HG3 0.00 0.04 -0.40 -0.04 1.67 1.27 1fryA11 ARG 26 HD3 -0.00 -0.08 -0.06 -0.04 3.22 3.04 1fryA11 ARG 26 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 1fryA11 ARG 26 HG2 0.00 -0.34 -0.50 -0.04 1.67 0.79 1fryA11 ARG 26 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 1fryA11 ILE 27 H 0.01 -0.43 -0.94 -0.55 8.25 6.34 1fryA11 ILE 27 HA 0.00 0.30 0.95 -0.75 4.18 4.67 1fryA11 ILE 27 HB 0.01 -0.20 0.09 -0.04 1.89 1.74 1fryA11 ILE 27 HG13 0.00 0.09 -0.40 -0.04 1.21 0.87 1fryA11 ILE 27 HG23 0.00 0.01 -0.07 -0.04 0.93 0.84 1fryA11 ILE 27 HD13 0.00 -0.10 0.09 -0.04 0.88 0.83 1fryA11 ILE 27 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.41 1fryA11 ALA 28 H 0.01 -0.09 0.07 -0.55 8.40 7.84 1fryA11 ALA 28 HA 0.01 0.00 0.31 -0.75 4.34 3.91 1fryA11 ALA 28 HB3 0.01 0.05 -0.01 -0.04 1.41 1.42 1fryA11 GLY 29 H 0.01 -0.01 -0.25 -0.55 8.43 7.62 1fryA11 GLY 29 HA2 0.01 0.15 0.06 -0.51 4.01 3.72 1fryA11 GLY 29 HA3 0.01 0.03 0.11 -0.51 4.01 3.64