============================================================================= 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 0.956 -2.685 0.157 -99.200 -91.000 TYR 17 0.840 8.985 -1.797 -0.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA13 ARG 1 H -0.00 0.00 -0.06 -0.55 8.46 7.85 1fryA13 ARG 1 HA -0.00 -0.07 0.20 -0.75 4.34 3.71 1fryA13 ARG 1 HB3 -0.00 0.01 0.04 -0.04 1.80 1.81 1fryA13 ARG 1 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 1fryA13 ARG 1 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 1fryA13 ARG 1 HB2 -0.00 0.00 0.09 -0.04 1.90 1.95 1fryA13 ARG 1 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 1fryA13 ARG 1 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1fryA13 GLY 2 H -0.01 0.17 -0.03 -0.55 8.43 8.02 1fryA13 GLY 2 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 1fryA13 GLY 2 HA3 -0.01 0.26 0.81 -0.51 4.01 4.56 1fryA13 LEU 3 H -0.00 0.09 -0.35 -0.55 8.37 7.56 1fryA13 LEU 3 HA -0.00 0.05 0.26 -0.75 4.35 3.91 1fryA13 LEU 3 HB3 -0.00 0.04 -0.07 -0.04 1.64 1.57 1fryA13 LEU 3 HG -0.00 0.00 -0.02 -0.04 1.64 1.58 1fryA13 LEU 3 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1fryA13 LEU 3 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 1fryA13 LEU 3 HB2 -0.00 -0.07 0.03 -0.04 1.64 1.56 1fryA13 ARG 4 H -0.00 0.10 0.17 -0.55 8.46 8.18 1fryA13 ARG 4 HA -0.00 -0.04 0.46 -0.75 4.34 4.00 1fryA13 ARG 4 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.87 1fryA13 ARG 4 HG3 -0.01 0.01 0.08 -0.04 1.67 1.71 1fryA13 ARG 4 HD3 -0.01 0.10 0.05 -0.04 3.22 3.32 1fryA13 ARG 4 HB2 -0.00 0.00 0.24 -0.04 1.90 2.09 1fryA13 ARG 4 HG2 -0.01 0.03 0.13 -0.04 1.67 1.79 1fryA13 ARG 4 HD2 -0.01 -0.11 0.06 -0.04 3.22 3.12 1fryA13 ARG 5 H -0.00 -0.20 0.49 -0.55 8.46 8.20 1fryA13 ARG 5 HA 0.00 -0.01 0.30 -0.75 4.34 3.88 1fryA13 ARG 5 HB3 -0.00 0.26 0.46 -0.04 1.80 2.48 1fryA13 ARG 5 HG3 -0.00 0.00 -0.36 -0.04 1.67 1.27 1fryA13 ARG 5 HD3 -0.00 0.02 -0.15 -0.04 3.22 3.05 1fryA13 ARG 5 HB2 0.00 -0.03 0.20 -0.04 1.90 2.03 1fryA13 ARG 5 HG2 -0.00 -0.16 -1.29 -0.04 1.67 0.18 1fryA13 ARG 5 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 1fryA13 LEU 6 H -0.00 -0.10 0.25 -0.55 8.37 7.97 1fryA13 LEU 6 HA 0.00 0.21 0.56 -0.75 4.35 4.37 1fryA13 LEU 6 HB3 0.00 0.06 0.09 -0.04 1.64 1.75 1fryA13 LEU 6 HG -0.00 0.24 0.00 -0.04 1.64 1.84 1fryA13 LEU 6 HD13 -0.00 -0.10 -0.17 -0.04 0.93 0.62 1fryA13 LEU 6 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.84 1fryA13 LEU 6 HB2 0.00 -0.09 -0.05 -0.04 1.64 1.46 1fryA13 GLY 7 H 0.00 -0.04 -0.30 -0.55 8.43 7.55 1fryA13 GLY 7 HA2 0.01 0.06 0.31 -0.51 4.01 3.87 1fryA13 GLY 7 HA3 0.01 0.26 0.69 -0.51 4.01 4.46 1fryA13 ARG 8 H 0.01 0.28 -0.58 -0.55 8.46 7.62 1fryA13 ARG 8 HA 0.03 0.30 1.01 -0.75 4.34 4.92 1fryA13 ARG 8 HB3 0.04 0.00 0.20 -0.04 1.80 2.00 1fryA13 ARG 8 HG3 0.10 0.11 0.11 -0.04 1.67 1.95 1fryA13 ARG 8 HD3 0.03 -0.01 -0.11 -0.04 3.22 3.09 1fryA13 ARG 8 HB2 0.03 0.03 0.01 -0.04 1.90 1.93 1fryA13 ARG 8 HG2 0.09 -0.03 0.05 -0.04 1.67 1.73 1fryA13 ARG 8 HD2 0.04 0.01 0.07 -0.04 3.22 3.30 1fryA13 LYS 9 H 0.00 0.00 -0.21 -0.55 8.42 7.66 1fryA13 LYS 9 HA -0.02 0.29 0.88 -0.75 4.32 4.71 1fryA13 LYS 9 HB3 -0.01 -0.09 0.06 -0.04 1.79 1.71 1fryA13 LYS 9 HG3 -0.02 0.07 -0.14 -0.04 1.46 1.33 1fryA13 LYS 9 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.54 1fryA13 LYS 9 HE3 -0.04 0.02 0.06 -0.04 2.99 2.99 1fryA13 LYS 9 HB2 -0.01 -0.07 -0.12 -0.04 1.87 1.64 1fryA13 LYS 9 HG2 -0.01 0.08 -0.08 -0.04 1.46 1.41 1fryA13 LYS 9 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 1fryA13 LYS 9 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1fryA13 ILE 10 H -0.01 -0.01 0.07 -0.55 8.25 7.75 1fryA13 ILE 10 HA -0.02 0.12 0.37 -0.75 4.18 3.89 1fryA13 ILE 10 HB -0.00 -0.03 0.08 -0.04 1.89 1.90 1fryA13 ILE 10 HG13 -0.00 -0.18 0.09 -0.04 1.21 1.08 1fryA13 ILE 10 HG23 -0.01 -0.01 -0.32 -0.04 0.93 0.55 1fryA13 ILE 10 HD13 -0.00 0.04 0.01 -0.04 0.88 0.89 1fryA13 ILE 10 HG12 -0.01 0.08 0.03 -0.04 1.49 1.56 1fryA13 ALA 11 H -0.00 0.22 -0.07 -0.55 8.40 8.00 1fryA13 ALA 11 HA -0.06 0.25 0.52 -0.75 4.34 4.29 1fryA13 ALA 11 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 1fryA13 HIS 12 H 0.06 -0.14 0.21 -0.55 8.41 7.99 1fryA13 HIS 12 HA -0.02 0.19 0.58 -0.75 4.63 4.64 1fryA13 HIS 12 HB3 -0.03 0.10 -0.40 -0.04 3.20 2.83 1fryA13 HIS 12 HD2 -0.03 0.07 -0.05 -0.04 6.97 6.91 1fryA13 HIS 12 HE1 -0.14 0.01 -0.00 -0.04 7.75 7.57 1fryA13 HIS 12 HB2 -0.02 0.08 0.08 -0.04 3.26 3.36 1fryA13 GLY 13 H 0.45 0.12 0.22 -0.55 8.43 8.68 1fryA13 GLY 13 HA2 -0.01 0.24 0.58 -0.51 4.01 4.32 1fryA13 GLY 13 HA3 -0.05 0.15 0.37 -0.51 4.01 3.97 1fryA13 VAL 14 H 0.06 -0.01 -0.10 -0.55 8.24 7.65 1fryA13 VAL 14 HA 0.10 -0.29 0.44 -0.75 4.13 3.62 1fryA13 VAL 14 HB 0.03 0.20 0.05 -0.04 2.12 2.36 1fryA13 VAL 14 HG13 0.04 -0.05 -0.24 -0.04 0.97 0.68 1fryA13 VAL 14 HG23 0.04 -0.05 -0.38 -0.04 0.95 0.52 1fryA13 LYS 15 H 0.06 0.09 -0.47 -0.55 8.42 7.54 1fryA13 LYS 15 HA 0.04 0.10 0.25 -0.75 4.32 3.96 1fryA13 LYS 15 HB3 0.02 0.07 -0.07 -0.04 1.79 1.76 1fryA13 LYS 15 HG3 0.02 -0.06 -0.05 -0.04 1.46 1.33 1fryA13 LYS 15 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1fryA13 LYS 15 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1fryA13 LYS 15 HB2 0.03 0.01 0.01 -0.04 1.87 1.88 1fryA13 LYS 15 HG2 0.02 0.04 0.00 -0.04 1.46 1.48 1fryA13 LYS 15 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1fryA13 LYS 15 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1fryA13 LYS 16 H 0.10 -0.03 -0.75 -0.55 8.42 7.19 1fryA13 LYS 16 HA 0.06 0.22 0.85 -0.75 4.32 4.69 1fryA13 LYS 16 HB3 0.06 0.01 0.02 -0.04 1.79 1.84 1fryA13 LYS 16 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1fryA13 LYS 16 HD3 0.02 -0.15 -0.01 -0.04 1.68 1.50 1fryA13 LYS 16 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.80 1fryA13 LYS 16 HB2 0.19 0.00 -0.02 -0.04 1.87 2.00 1fryA13 LYS 16 HG2 0.10 0.03 0.23 -0.04 1.46 1.78 1fryA13 LYS 16 HD2 0.01 0.05 -0.38 -0.04 1.69 1.33 1fryA13 LYS 16 HE2 -0.23 -0.07 -0.04 -0.04 2.99 2.61 1fryA13 TYR 17 H 0.31 1.06 0.33 -0.55 8.29 9.44 1fryA13 TYR 17 HA 0.01 0.13 0.64 -0.75 4.56 4.59 1fryA13 TYR 17 HB3 0.02 -0.13 0.08 -0.04 2.98 2.91 1fryA13 TYR 17 HD2 0.02 -0.04 -0.02 -0.04 7.15 7.07 1fryA13 TYR 17 HE2 0.02 0.02 -0.00 -0.04 6.85 6.84 1fryA13 TYR 17 HB2 0.03 -0.02 0.05 -0.04 3.06 3.08 1fryA13 GLY 18 H 0.18 -0.20 0.15 -0.55 8.43 8.01 1fryA13 GLY 18 HA2 0.06 0.08 0.30 -0.51 4.01 3.94 1fryA13 GLY 18 HA3 0.06 0.28 0.79 -0.51 4.01 4.62 1fryA13 PRO 19 HA 0.05 0.15 0.52 -0.51 4.44 4.64 1fryA13 PRO 19 HB3 0.05 0.08 0.05 -0.04 2.02 2.16 1fryA13 PRO 19 HG3 0.05 0.13 -0.03 -0.04 2.03 2.14 1fryA13 PRO 19 HD3 0.08 0.53 -0.77 -0.04 3.65 3.45 1fryA13 PRO 19 HB2 0.08 0.03 -0.03 -0.04 2.28 2.31 1fryA13 PRO 19 HG2 0.22 0.01 -0.01 -0.04 2.03 2.21 1fryA13 PRO 19 HD2 0.27 -0.17 -0.12 -0.04 3.68 3.61 1fryA13 THR 20 H 0.13 0.04 -0.18 -0.55 8.28 7.72 1fryA13 THR 20 HA 0.02 0.16 0.41 -0.75 4.39 4.23 1fryA13 THR 20 HB 0.01 -0.14 -0.01 -0.04 4.32 4.14 1fryA13 THR 20 HG23 -0.05 -0.00 0.12 -0.04 1.22 1.25 1fryA13 VAL 21 H 0.02 0.96 0.35 -0.55 8.24 9.02 1fryA13 VAL 21 HA 0.02 -0.09 0.29 -0.75 4.13 3.59 1fryA13 VAL 21 HB 0.01 0.03 0.18 -0.04 2.12 2.30 1fryA13 VAL 21 HG13 0.01 0.06 0.18 -0.04 0.97 1.18 1fryA13 VAL 21 HG23 0.00 -0.11 -0.12 -0.04 0.95 0.68 1fryA13 LEU 22 H 0.01 -0.47 0.18 -0.55 8.37 7.54 1fryA13 LEU 22 HA -0.01 0.11 0.39 -0.75 4.35 4.09 1fryA13 LEU 22 HB3 -0.01 -0.08 -0.24 -0.04 1.64 1.27 1fryA13 LEU 22 HG -0.04 0.02 0.23 -0.04 1.64 1.81 1fryA13 LEU 22 HD13 -0.02 -0.07 0.10 -0.04 0.93 0.90 1fryA13 LEU 22 HD23 -0.02 -0.14 -0.21 -0.04 0.89 0.48 1fryA13 LEU 22 HB2 -0.01 0.28 -0.14 -0.04 1.64 1.73 1fryA13 ARG 23 H 0.01 0.23 -0.03 -0.55 8.46 8.11 1fryA13 ARG 23 HA 0.00 0.25 0.62 -0.75 4.34 4.46 1fryA13 ARG 23 HB3 0.01 0.12 0.10 -0.04 1.80 1.99 1fryA13 ARG 23 HG3 0.01 -0.05 -0.04 -0.04 1.67 1.55 1fryA13 ARG 23 HD3 0.01 -0.11 0.09 -0.04 3.22 3.16 1fryA13 ARG 23 HB2 0.02 -0.06 -0.05 -0.04 1.90 1.77 1fryA13 ARG 23 HG2 0.00 -0.07 -0.21 -0.04 1.67 1.35 1fryA13 ARG 23 HD2 0.01 0.06 0.05 -0.04 3.22 3.29 1fryA13 ILE 24 H 0.01 -0.43 -0.30 -0.55 8.25 6.98 1fryA13 ILE 24 HA 0.01 0.34 0.89 -0.75 4.18 4.67 1fryA13 ILE 24 HB 0.02 0.10 -0.06 -0.04 1.89 1.91 1fryA13 ILE 24 HG13 0.02 -0.57 0.12 -0.04 1.21 0.74 1fryA13 ILE 24 HG23 0.02 0.03 -0.15 -0.04 0.93 0.79 1fryA13 ILE 24 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 1fryA13 ILE 24 HG12 0.02 -0.04 -0.17 -0.04 1.49 1.26 1fryA13 ILE 25 H 0.01 -0.43 0.14 -0.55 8.25 7.42 1fryA13 ILE 25 HA 0.01 0.39 0.90 -0.75 4.18 4.72 1fryA13 ILE 25 HB 0.01 -0.29 0.12 -0.04 1.89 1.69 1fryA13 ILE 25 HG13 0.01 -0.23 0.18 -0.04 1.21 1.13 1fryA13 ILE 25 HG23 0.01 0.05 0.09 -0.04 0.93 1.04 1fryA13 ILE 25 HD13 0.01 0.06 0.05 -0.04 0.88 0.96 1fryA13 ILE 25 HG12 0.01 0.09 -0.12 -0.04 1.49 1.43 1fryA13 ARG 26 H 0.00 -0.53 0.08 -0.55 8.46 7.46 1fryA13 ARG 26 HA -0.00 -0.03 0.41 -0.75 4.34 3.96 1fryA13 ARG 26 HB3 -0.00 -0.00 0.18 -0.04 1.80 1.93 1fryA13 ARG 26 HG3 0.00 0.10 -0.57 -0.04 1.67 1.16 1fryA13 ARG 26 HD3 0.00 -0.10 -0.19 -0.04 3.22 2.89 1fryA13 ARG 26 HB2 -0.00 0.05 0.07 -0.04 1.90 1.97 1fryA13 ARG 26 HG2 0.00 -0.49 -0.71 -0.04 1.67 0.43 1fryA13 ARG 26 HD2 0.00 0.01 0.08 -0.04 3.22 3.27 1fryA13 ILE 27 H 0.00 -0.40 -1.08 -0.55 8.25 6.22 1fryA13 ILE 27 HA -0.00 0.28 0.92 -0.75 4.18 4.63 1fryA13 ILE 27 HB 0.00 -0.18 0.09 -0.04 1.89 1.76 1fryA13 ILE 27 HG13 0.00 0.07 -0.42 -0.04 1.21 0.82 1fryA13 ILE 27 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1fryA13 ILE 27 HD13 0.00 -0.10 0.08 -0.04 0.88 0.82 1fryA13 ILE 27 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.39 1fryA13 ALA 28 H 0.00 -0.05 0.03 -0.55 8.40 7.84 1fryA13 ALA 28 HA 0.00 0.00 0.30 -0.75 4.34 3.89 1fryA13 ALA 28 HB3 -0.00 0.03 -0.08 -0.04 1.41 1.32 1fryA13 GLY 29 H 0.00 0.00 -0.30 -0.55 8.43 7.59 1fryA13 GLY 29 HA2 0.00 0.20 0.19 -0.51 4.01 3.89 1fryA13 GLY 29 HA3 0.00 0.04 0.09 -0.51 4.01 3.64