============================================================================= 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 1.543 -2.690 -0.405 -99.200 -91.000 TYR 17 0.840 9.585 -1.740 -0.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA9 ARG 1 H -0.01 0.00 0.11 -0.55 8.46 8.02 1fryA9 ARG 1 HA -0.01 -0.04 0.15 -0.75 4.34 3.68 1fryA9 ARG 1 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.85 1fryA9 ARG 1 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 1fryA9 ARG 1 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 1fryA9 ARG 1 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.90 1fryA9 ARG 1 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.66 1fryA9 ARG 1 HD2 -0.00 0.01 0.04 -0.04 3.22 3.22 1fryA9 GLY 2 H -0.01 0.28 0.17 -0.55 8.43 8.33 1fryA9 GLY 2 HA2 -0.01 0.08 0.27 -0.51 4.01 3.83 1fryA9 GLY 2 HA3 -0.01 0.10 0.60 -0.51 4.01 4.19 1fryA9 LEU 3 H -0.01 0.12 0.03 -0.55 8.37 7.96 1fryA9 LEU 3 HA -0.01 0.13 0.49 -0.75 4.35 4.21 1fryA9 LEU 3 HB3 -0.01 0.00 0.21 -0.04 1.64 1.81 1fryA9 LEU 3 HG -0.01 0.14 0.32 -0.04 1.64 2.06 1fryA9 LEU 3 HD13 -0.01 -0.07 -0.17 -0.04 0.93 0.65 1fryA9 LEU 3 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 1fryA9 LEU 3 HB2 -0.01 -0.04 -0.09 -0.04 1.64 1.47 1fryA9 ARG 4 H -0.01 0.24 0.11 -0.55 8.46 8.25 1fryA9 ARG 4 HA -0.00 0.26 0.71 -0.75 4.34 4.55 1fryA9 ARG 4 HB3 -0.00 -0.30 0.17 -0.04 1.80 1.63 1fryA9 ARG 4 HG3 -0.01 0.36 -0.06 -0.04 1.67 1.93 1fryA9 ARG 4 HD3 -0.01 0.00 -0.19 -0.04 3.22 2.98 1fryA9 ARG 4 HB2 -0.01 0.01 -0.10 -0.04 1.90 1.76 1fryA9 ARG 4 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 1fryA9 ARG 4 HD2 -0.01 -0.13 -0.46 -0.04 3.22 2.58 1fryA9 ARG 5 H -0.00 -0.19 0.23 -0.55 8.46 7.95 1fryA9 ARG 5 HA -0.00 0.05 0.35 -0.75 4.34 3.98 1fryA9 ARG 5 HB3 -0.00 0.01 -0.15 -0.04 1.80 1.62 1fryA9 ARG 5 HG3 0.00 0.05 0.09 -0.04 1.67 1.77 1fryA9 ARG 5 HD3 0.00 -0.01 0.07 -0.04 3.22 3.24 1fryA9 ARG 5 HB2 -0.00 0.30 0.10 -0.04 1.90 2.26 1fryA9 ARG 5 HG2 0.00 -0.05 0.21 -0.04 1.67 1.79 1fryA9 ARG 5 HD2 0.00 0.01 -0.02 -0.04 3.22 3.16 1fryA9 LEU 6 H 0.00 -0.12 0.20 -0.55 8.37 7.91 1fryA9 LEU 6 HA 0.00 0.25 0.57 -0.75 4.35 4.42 1fryA9 LEU 6 HB3 0.00 0.10 0.14 -0.04 1.64 1.83 1fryA9 LEU 6 HG 0.00 -0.12 0.03 -0.04 1.64 1.51 1fryA9 LEU 6 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1fryA9 LEU 6 HD23 0.00 0.04 0.02 -0.04 0.89 0.91 1fryA9 LEU 6 HB2 0.00 -0.06 0.04 -0.04 1.64 1.59 1fryA9 GLY 7 H 0.00 -0.10 -0.35 -0.55 8.43 7.44 1fryA9 GLY 7 HA2 0.01 0.08 0.32 -0.51 4.01 3.90 1fryA9 GLY 7 HA3 0.01 0.31 0.75 -0.51 4.01 4.57 1fryA9 ARG 8 H 0.01 0.28 -0.45 -0.55 8.46 7.75 1fryA9 ARG 8 HA 0.03 0.28 0.67 -0.75 4.34 4.56 1fryA9 ARG 8 HB3 0.02 0.02 0.20 -0.04 1.80 1.99 1fryA9 ARG 8 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 1fryA9 ARG 8 HD3 0.04 0.04 0.06 -0.04 3.22 3.31 1fryA9 ARG 8 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 1fryA9 ARG 8 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 1fryA9 ARG 8 HD2 0.05 -0.01 0.08 -0.04 3.22 3.30 1fryA9 LYS 9 H 0.01 -0.11 -0.78 -0.55 8.42 6.99 1fryA9 LYS 9 HA -0.00 0.30 0.82 -0.75 4.32 4.69 1fryA9 LYS 9 HB3 -0.01 0.14 0.01 -0.04 1.79 1.89 1fryA9 LYS 9 HG3 0.00 -0.10 0.01 -0.04 1.46 1.33 1fryA9 LYS 9 HD3 0.00 0.36 -0.40 -0.04 1.68 1.60 1fryA9 LYS 9 HE3 0.01 -0.32 -0.29 -0.04 2.99 2.35 1fryA9 LYS 9 HB2 -0.00 -0.10 -0.05 -0.04 1.87 1.68 1fryA9 LYS 9 HG2 0.00 -0.22 -0.23 -0.04 1.46 0.97 1fryA9 LYS 9 HD2 0.00 0.06 -0.11 -0.04 1.69 1.61 1fryA9 LYS 9 HE2 0.01 0.22 -0.18 -0.04 2.99 3.00 1fryA9 ILE 10 H -0.00 -0.11 -0.02 -0.55 8.25 7.58 1fryA9 ILE 10 HA -0.01 0.05 0.34 -0.75 4.18 3.80 1fryA9 ILE 10 HB 0.00 0.08 0.13 -0.04 1.89 2.06 1fryA9 ILE 10 HG13 -0.00 -0.31 0.03 -0.04 1.21 0.88 1fryA9 ILE 10 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.85 1fryA9 ILE 10 HD13 0.00 0.04 0.03 -0.04 0.88 0.92 1fryA9 ILE 10 HG12 -0.00 0.08 -0.02 -0.04 1.49 1.50 1fryA9 ALA 11 H 0.00 0.28 -0.11 -0.55 8.40 8.03 1fryA9 ALA 11 HA -0.07 0.18 0.41 -0.75 4.34 4.11 1fryA9 ALA 11 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.32 1fryA9 HIS 12 H -0.02 -0.09 0.20 -0.55 8.41 7.96 1fryA9 HIS 12 HA -0.01 0.23 0.72 -0.75 4.63 4.81 1fryA9 HIS 12 HB3 -0.02 0.07 -0.30 -0.04 3.20 2.91 1fryA9 HIS 12 HD2 -0.03 0.05 -0.04 -0.04 6.97 6.91 1fryA9 HIS 12 HE1 -0.12 0.00 0.02 -0.04 7.75 7.61 1fryA9 HIS 12 HB2 -0.02 0.07 0.06 -0.04 3.26 3.34 1fryA9 GLY 13 H 0.18 0.14 0.22 -0.55 8.43 8.43 1fryA9 GLY 13 HA2 0.17 0.21 0.57 -0.51 4.01 4.45 1fryA9 GLY 13 HA3 0.01 0.17 0.35 -0.51 4.01 4.02 1fryA9 VAL 14 H 0.05 0.00 -0.19 -0.55 8.24 7.55 1fryA9 VAL 14 HA 0.10 -0.24 0.24 -0.75 4.13 3.48 1fryA9 VAL 14 HB 0.01 -0.05 -0.12 -0.04 2.12 1.92 1fryA9 VAL 14 HG13 0.03 0.01 -0.26 -0.04 0.97 0.71 1fryA9 VAL 14 HG23 0.04 -0.07 -0.59 -0.04 0.95 0.29 1fryA9 LYS 15 H 0.08 0.09 -0.49 -0.55 8.42 7.55 1fryA9 LYS 15 HA 0.05 0.11 0.25 -0.75 4.32 3.98 1fryA9 LYS 15 HB3 0.04 0.06 -0.09 -0.04 1.79 1.75 1fryA9 LYS 15 HG3 0.03 -0.03 -0.05 -0.04 1.46 1.36 1fryA9 LYS 15 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1fryA9 LYS 15 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.92 1fryA9 LYS 15 HB2 0.05 -0.02 -0.02 -0.04 1.87 1.85 1fryA9 LYS 15 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 1fryA9 LYS 15 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1fryA9 LYS 15 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1fryA9 LYS 16 H 0.14 -0.04 -0.84 -0.55 8.42 7.12 1fryA9 LYS 16 HA 0.07 0.21 0.83 -0.75 4.32 4.67 1fryA9 LYS 16 HB3 0.07 0.00 -0.00 -0.04 1.79 1.82 1fryA9 LYS 16 HG3 0.09 -0.03 0.03 -0.04 1.46 1.51 1fryA9 LYS 16 HD3 0.07 -0.15 -0.06 -0.04 1.68 1.51 1fryA9 LYS 16 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1fryA9 LYS 16 HB2 0.19 0.00 -0.05 -0.04 1.87 1.97 1fryA9 LYS 16 HG2 0.20 0.08 0.18 -0.04 1.46 1.88 1fryA9 LYS 16 HD2 0.05 0.04 -0.41 -0.04 1.69 1.32 1fryA9 LYS 16 HE2 -0.11 -0.09 -0.04 -0.04 2.99 2.71 1fryA9 TYR 17 H 0.35 0.94 0.25 -0.55 8.29 9.27 1fryA9 TYR 17 HA 0.02 0.11 0.60 -0.75 4.56 4.54 1fryA9 TYR 17 HB3 0.02 -0.10 0.01 -0.04 2.98 2.87 1fryA9 TYR 17 HD2 0.03 -0.05 -0.06 -0.04 7.15 7.03 1fryA9 TYR 17 HE2 0.02 0.00 -0.13 -0.04 6.85 6.70 1fryA9 TYR 17 HB2 0.03 0.00 0.01 -0.04 3.06 3.06 1fryA9 GLY 18 H 0.17 -0.17 0.07 -0.55 8.43 7.95 1fryA9 GLY 18 HA2 0.06 0.14 0.29 -0.51 4.01 3.99 1fryA9 GLY 18 HA3 0.06 0.16 0.71 -0.51 4.01 4.43 1fryA9 PRO 19 HA 0.03 0.21 0.55 -0.51 4.44 4.73 1fryA9 PRO 19 HB3 0.05 0.14 0.06 -0.04 2.02 2.23 1fryA9 PRO 19 HG3 0.11 0.19 0.02 -0.04 2.03 2.31 1fryA9 PRO 19 HD3 0.12 0.34 -0.29 -0.04 3.65 3.78 1fryA9 PRO 19 HB2 0.04 -0.20 0.17 -0.04 2.28 2.25 1fryA9 PRO 19 HG2 0.17 -0.15 0.09 -0.04 2.03 2.09 1fryA9 PRO 19 HD2 0.25 -0.08 -0.02 -0.04 3.68 3.79 1fryA9 THR 20 H 0.02 -0.08 0.16 -0.55 8.28 7.83 1fryA9 THR 20 HA -0.04 -0.09 0.31 -0.75 4.39 3.82 1fryA9 THR 20 HB -0.01 0.40 0.33 -0.04 4.32 4.99 1fryA9 THR 20 HG23 -0.01 -0.02 -0.25 -0.04 1.22 0.89 1fryA9 VAL 21 H -0.02 -0.02 0.16 -0.55 8.24 7.82 1fryA9 VAL 21 HA -0.06 0.03 0.42 -0.75 4.13 3.77 1fryA9 VAL 21 HB -0.00 -0.09 0.18 -0.04 2.12 2.17 1fryA9 VAL 21 HG13 0.08 0.06 0.06 -0.04 0.97 1.13 1fryA9 VAL 21 HG23 -0.09 -0.02 -0.22 -0.04 0.95 0.58 1fryA9 LEU 22 H -0.09 -0.12 0.20 -0.55 8.37 7.81 1fryA9 LEU 22 HA -0.16 0.03 0.54 -0.75 4.35 4.01 1fryA9 LEU 22 HB3 -0.22 0.05 0.08 -0.04 1.64 1.51 1fryA9 LEU 22 HG -0.26 -0.03 0.23 -0.04 1.64 1.54 1fryA9 LEU 22 HD13 -0.61 0.07 0.16 -0.04 0.93 0.50 1fryA9 LEU 22 HD23 -0.54 0.01 -0.00 -0.04 0.89 0.32 1fryA9 LEU 22 HB2 -0.23 0.35 -0.25 -0.04 1.64 1.47 1fryA9 ARG 23 H -0.06 0.20 0.14 -0.55 8.46 8.19 1fryA9 ARG 23 HA -0.03 0.07 0.31 -0.75 4.34 3.94 1fryA9 ARG 23 HB3 -0.03 0.07 0.20 -0.04 1.80 2.00 1fryA9 ARG 23 HG3 -0.02 0.04 -0.01 -0.04 1.67 1.63 1fryA9 ARG 23 HD3 -0.01 0.01 0.07 -0.04 3.22 3.25 1fryA9 ARG 23 HB2 -0.06 0.08 -0.30 -0.04 1.90 1.58 1fryA9 ARG 23 HG2 -0.02 -0.06 0.07 -0.04 1.67 1.61 1fryA9 ARG 23 HD2 -0.01 0.03 0.04 -0.04 3.22 3.24 1fryA9 ILE 24 H -0.05 -0.54 -0.92 -0.55 8.25 6.19 1fryA9 ILE 24 HA -0.02 0.31 0.93 -0.75 4.18 4.64 1fryA9 ILE 24 HB -0.03 0.03 0.02 -0.04 1.89 1.88 1fryA9 ILE 24 HG13 -0.04 -0.56 0.19 -0.04 1.21 0.76 1fryA9 ILE 24 HG23 -0.04 0.12 -0.04 -0.04 0.93 0.93 1fryA9 ILE 24 HD13 -0.04 0.03 -0.04 -0.04 0.88 0.79 1fryA9 ILE 24 HG12 -0.07 0.34 0.14 -0.04 1.49 1.86 1fryA9 ILE 25 H -0.03 -0.38 0.16 -0.55 8.25 7.44 1fryA9 ILE 25 HA -0.00 0.42 0.96 -0.75 4.18 4.81 1fryA9 ILE 25 HB 0.01 -0.32 0.12 -0.04 1.89 1.66 1fryA9 ILE 25 HG13 -0.03 -0.23 0.18 -0.04 1.21 1.10 1fryA9 ILE 25 HG23 0.01 0.06 0.08 -0.04 0.93 1.04 1fryA9 ILE 25 HD13 -0.00 0.05 0.02 -0.04 0.88 0.90 1fryA9 ILE 25 HG12 -0.02 0.06 -0.20 -0.04 1.49 1.29 1fryA9 ARG 26 H -0.03 -0.24 0.10 -0.55 8.46 7.74 1fryA9 ARG 26 HA -0.01 0.02 0.21 -0.75 4.34 3.81 1fryA9 ARG 26 HB3 0.01 0.01 0.08 -0.04 1.80 1.85 1fryA9 ARG 26 HG3 0.00 0.27 -0.73 -0.04 1.67 1.18 1fryA9 ARG 26 HD3 -0.01 -0.01 -0.19 -0.04 3.22 2.97 1fryA9 ARG 26 HB2 0.03 0.18 0.07 -0.04 1.90 2.13 1fryA9 ARG 26 HG2 -0.02 -0.42 -0.46 -0.04 1.67 0.74 1fryA9 ARG 26 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1fryA9 ILE 27 H 0.05 -0.40 -1.03 -0.55 8.25 6.32 1fryA9 ILE 27 HA 0.07 0.28 0.92 -0.75 4.18 4.70 1fryA9 ILE 27 HB 0.03 -0.19 0.02 -0.04 1.89 1.71 1fryA9 ILE 27 HG13 0.03 0.04 -0.43 -0.04 1.21 0.81 1fryA9 ILE 27 HG23 0.03 0.02 -0.16 -0.04 0.93 0.77 1fryA9 ILE 27 HD13 0.02 -0.10 0.05 -0.04 0.88 0.80 1fryA9 ILE 27 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.40 1fryA9 ALA 28 H 0.06 -0.13 0.03 -0.55 8.40 7.81 1fryA9 ALA 28 HA 0.08 -0.12 0.35 -0.75 4.34 3.89 1fryA9 ALA 28 HB3 0.18 0.03 0.01 -0.04 1.41 1.58 1fryA9 GLY 29 H 0.03 0.01 0.02 -0.55 8.43 7.95 1fryA9 GLY 29 HA2 0.02 0.32 0.61 -0.51 4.01 4.45 1fryA9 GLY 29 HA3 0.02 0.07 0.13 -0.51 4.01 3.72