============================================================================= 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 1.422 -2.749 -0.483 -99.200 -91.000 TYR 17 0.840 9.586 -1.758 -0.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA15 ARG 1 H -0.01 0.00 0.18 -0.55 8.46 8.07 1fryA15 ARG 1 HA -0.02 -0.09 0.16 -0.75 4.34 3.63 1fryA15 ARG 1 HB3 -0.02 -0.12 0.06 -0.04 1.80 1.68 1fryA15 ARG 1 HG3 -0.03 0.24 0.10 -0.04 1.67 1.94 1fryA15 ARG 1 HD3 -0.04 -0.07 0.15 -0.04 3.22 3.22 1fryA15 ARG 1 HB2 -0.02 0.08 0.13 -0.04 1.90 2.05 1fryA15 ARG 1 HG2 -0.03 -0.09 0.08 -0.04 1.67 1.59 1fryA15 ARG 1 HD2 -0.06 -0.01 0.07 -0.04 3.22 3.17 1fryA15 GLY 2 H -0.02 0.10 0.07 -0.55 8.43 8.03 1fryA15 GLY 2 HA2 -0.01 0.21 0.88 -0.51 4.01 4.58 1fryA15 GLY 2 HA3 -0.01 -0.06 0.32 -0.51 4.01 3.75 1fryA15 LEU 3 H -0.01 0.18 -0.16 -0.55 8.37 7.83 1fryA15 LEU 3 HA -0.01 -0.25 0.12 -0.75 4.35 3.46 1fryA15 LEU 3 HB3 -0.01 0.04 -0.19 -0.04 1.64 1.44 1fryA15 LEU 3 HG -0.01 0.12 0.14 -0.04 1.64 1.86 1fryA15 LEU 3 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1fryA15 LEU 3 HD23 -0.01 -0.04 -0.24 -0.04 0.89 0.57 1fryA15 LEU 3 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 1fryA15 ARG 4 H -0.00 -0.14 0.03 -0.55 8.46 7.80 1fryA15 ARG 4 HA -0.00 0.37 0.78 -0.75 4.34 4.73 1fryA15 ARG 4 HB3 0.00 0.04 0.05 -0.04 1.80 1.85 1fryA15 ARG 4 HG3 -0.00 -0.01 -0.10 -0.04 1.67 1.53 1fryA15 ARG 4 HD3 -0.00 0.28 0.14 -0.04 3.22 3.60 1fryA15 ARG 4 HB2 0.00 -0.32 0.09 -0.04 1.90 1.63 1fryA15 ARG 4 HG2 -0.00 0.07 -0.54 -0.04 1.67 1.16 1fryA15 ARG 4 HD2 -0.00 -0.06 0.06 -0.04 3.22 3.18 1fryA15 ARG 5 H 0.00 -0.22 0.25 -0.55 8.46 7.94 1fryA15 ARG 5 HA 0.00 0.11 0.39 -0.75 4.34 4.10 1fryA15 ARG 5 HB3 0.00 0.29 0.39 -0.04 1.80 2.45 1fryA15 ARG 5 HG3 0.00 -0.07 -0.14 -0.04 1.67 1.42 1fryA15 ARG 5 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 1fryA15 ARG 5 HB2 0.00 0.03 0.07 -0.04 1.90 1.97 1fryA15 ARG 5 HG2 0.00 -0.08 -0.69 -0.04 1.67 0.86 1fryA15 ARG 5 HD2 0.00 0.08 -0.06 -0.04 3.22 3.20 1fryA15 LEU 6 H 0.00 0.07 0.20 -0.55 8.37 8.09 1fryA15 LEU 6 HA 0.00 0.25 0.48 -0.75 4.35 4.32 1fryA15 LEU 6 HB3 0.00 0.11 0.15 -0.04 1.64 1.86 1fryA15 LEU 6 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 1fryA15 LEU 6 HD13 0.00 0.02 0.01 -0.04 0.93 0.93 1fryA15 LEU 6 HD23 0.00 0.04 0.04 -0.04 0.89 0.92 1fryA15 LEU 6 HB2 0.00 -0.12 0.12 -0.04 1.64 1.60 1fryA15 GLY 7 H 0.01 -0.21 -0.49 -0.55 8.43 7.18 1fryA15 GLY 7 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 1fryA15 GLY 7 HA3 0.01 0.29 0.49 -0.51 4.01 4.29 1fryA15 ARG 8 H 0.01 -0.05 -0.56 -0.55 8.46 7.31 1fryA15 ARG 8 HA 0.03 0.35 0.81 -0.75 4.34 4.77 1fryA15 ARG 8 HB3 0.01 0.00 0.03 -0.04 1.80 1.81 1fryA15 ARG 8 HG3 0.01 0.05 -0.00 -0.04 1.67 1.69 1fryA15 ARG 8 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1fryA15 ARG 8 HB2 0.01 0.01 -0.03 -0.04 1.90 1.86 1fryA15 ARG 8 HG2 0.02 0.02 0.11 -0.04 1.67 1.79 1fryA15 ARG 8 HD2 0.01 -0.03 0.02 -0.04 3.22 3.17 1fryA15 LYS 9 H 0.01 -0.29 -0.26 -0.55 8.42 7.32 1fryA15 LYS 9 HA 0.00 0.35 0.84 -0.75 4.32 4.76 1fryA15 LYS 9 HB3 -0.00 -0.27 -0.06 -0.04 1.79 1.42 1fryA15 LYS 9 HG3 -0.01 -0.12 -0.02 -0.04 1.46 1.27 1fryA15 LYS 9 HD3 -0.00 0.00 -0.13 -0.04 1.68 1.51 1fryA15 LYS 9 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1fryA15 LYS 9 HB2 0.00 0.10 -0.19 -0.04 1.87 1.73 1fryA15 LYS 9 HG2 -0.01 0.17 -0.61 -0.04 1.46 0.97 1fryA15 LYS 9 HD2 -0.00 0.06 -0.02 -0.04 1.69 1.68 1fryA15 LYS 9 HE2 -0.01 0.09 -0.13 -0.04 2.99 2.90 1fryA15 ILE 10 H 0.00 -0.19 0.07 -0.55 8.25 7.58 1fryA15 ILE 10 HA -0.01 0.09 0.45 -0.75 4.18 3.95 1fryA15 ILE 10 HB 0.00 0.02 0.10 -0.04 1.89 1.97 1fryA15 ILE 10 HG13 -0.00 -0.44 0.16 -0.04 1.21 0.88 1fryA15 ILE 10 HG23 -0.00 0.07 -0.15 -0.04 0.93 0.81 1fryA15 ILE 10 HD13 0.00 0.04 0.01 -0.04 0.88 0.89 1fryA15 ILE 10 HG12 -0.00 0.19 0.06 -0.04 1.49 1.69 1fryA15 ALA 11 H 0.01 0.26 -0.15 -0.55 8.40 7.97 1fryA15 ALA 11 HA -0.06 0.19 0.47 -0.75 4.34 4.19 1fryA15 ALA 11 HB3 -0.01 -0.00 -0.07 -0.04 1.41 1.29 1fryA15 HIS 12 H -0.01 -0.14 0.22 -0.55 8.41 7.94 1fryA15 HIS 12 HA -0.02 0.26 0.72 -0.75 4.63 4.84 1fryA15 HIS 12 HB3 -0.03 0.06 -0.31 -0.04 3.20 2.88 1fryA15 HIS 12 HD2 -0.03 0.06 -0.04 -0.04 6.97 6.91 1fryA15 HIS 12 HE1 -0.14 0.01 -0.00 -0.04 7.75 7.57 1fryA15 HIS 12 HB2 -0.02 0.09 0.08 -0.04 3.26 3.37 1fryA15 GLY 13 H 0.18 0.09 0.24 -0.55 8.43 8.39 1fryA15 GLY 13 HA2 0.11 0.24 0.59 -0.51 4.01 4.44 1fryA15 GLY 13 HA3 -0.03 0.12 0.38 -0.51 4.01 3.97 1fryA15 VAL 14 H 0.05 0.02 -0.09 -0.55 8.24 7.67 1fryA15 VAL 14 HA 0.10 -0.34 0.45 -0.75 4.13 3.59 1fryA15 VAL 14 HB 0.02 0.27 0.10 -0.04 2.12 2.47 1fryA15 VAL 14 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 1fryA15 VAL 14 HG23 0.04 -0.07 -0.43 -0.04 0.95 0.45 1fryA15 LYS 15 H 0.07 0.09 -0.46 -0.55 8.42 7.57 1fryA15 LYS 15 HA 0.04 0.10 0.26 -0.75 4.32 3.96 1fryA15 LYS 15 HB3 0.03 0.06 -0.05 -0.04 1.79 1.78 1fryA15 LYS 15 HG3 0.03 -0.09 -0.07 -0.04 1.46 1.29 1fryA15 LYS 15 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1fryA15 LYS 15 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1fryA15 LYS 15 HB2 0.04 0.09 0.02 -0.04 1.87 1.98 1fryA15 LYS 15 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 1fryA15 LYS 15 HD2 0.03 0.03 0.00 -0.04 1.69 1.71 1fryA15 LYS 15 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1fryA15 LYS 16 H 0.12 -0.04 -0.77 -0.55 8.42 7.17 1fryA15 LYS 16 HA 0.07 0.22 0.85 -0.75 4.32 4.71 1fryA15 LYS 16 HB3 0.07 0.01 0.02 -0.04 1.79 1.85 1fryA15 LYS 16 HG3 0.05 -0.02 0.05 -0.04 1.46 1.49 1fryA15 LYS 16 HD3 0.05 -0.15 -0.02 -0.04 1.68 1.52 1fryA15 LYS 16 HE3 -0.16 -0.12 -0.03 -0.04 2.99 2.65 1fryA15 LYS 16 HB2 0.21 -0.00 -0.02 -0.04 1.87 2.02 1fryA15 LYS 16 HG2 0.13 0.06 0.21 -0.04 1.46 1.81 1fryA15 LYS 16 HD2 0.03 0.05 -0.35 -0.04 1.69 1.38 1fryA15 LYS 16 HE2 -0.06 0.03 0.06 -0.04 2.99 2.98 1fryA15 TYR 17 H 0.32 0.92 0.30 -0.55 8.29 9.28 1fryA15 TYR 17 HA 0.01 0.13 0.66 -0.75 4.56 4.61 1fryA15 TYR 17 HB3 0.02 -0.14 0.09 -0.04 2.98 2.90 1fryA15 TYR 17 HD2 0.02 -0.05 -0.03 -0.04 7.15 7.05 1fryA15 TYR 17 HE2 0.02 0.01 -0.00 -0.04 6.85 6.84 1fryA15 TYR 17 HB2 0.03 0.02 0.10 -0.04 3.06 3.17 1fryA15 GLY 18 H 0.18 -0.20 0.15 -0.55 8.43 8.01 1fryA15 GLY 18 HA2 0.06 0.10 0.28 -0.51 4.01 3.94 1fryA15 GLY 18 HA3 0.06 0.28 0.79 -0.51 4.01 4.63 1fryA15 PRO 19 HA 0.04 0.18 0.50 -0.51 4.44 4.65 1fryA15 PRO 19 HB3 0.04 0.10 0.04 -0.04 2.02 2.17 1fryA15 PRO 19 HG3 0.05 0.14 -0.03 -0.04 2.03 2.15 1fryA15 PRO 19 HD3 0.07 0.52 -0.67 -0.04 3.65 3.53 1fryA15 PRO 19 HB2 0.07 -0.01 -0.04 -0.04 2.28 2.27 1fryA15 PRO 19 HG2 0.20 -0.01 -0.00 -0.04 2.03 2.18 1fryA15 PRO 19 HD2 0.26 -0.17 -0.13 -0.04 3.68 3.60 1fryA15 THR 20 H 0.13 0.10 -0.16 -0.55 8.28 7.80 1fryA15 THR 20 HA 0.01 0.10 0.42 -0.75 4.39 4.16 1fryA15 THR 20 HB -0.00 -0.05 -0.02 -0.04 4.32 4.20 1fryA15 THR 20 HG23 -0.09 -0.03 0.11 -0.04 1.22 1.17 1fryA15 VAL 21 H 0.01 0.80 0.48 -0.55 8.24 8.98 1fryA15 VAL 21 HA -0.00 0.22 0.84 -0.75 4.13 4.44 1fryA15 VAL 21 HB 0.01 -0.36 0.10 -0.04 2.12 1.83 1fryA15 VAL 21 HG13 0.02 0.08 -0.07 -0.04 0.97 0.95 1fryA15 VAL 21 HG23 0.02 0.13 -0.10 -0.04 0.95 0.97 1fryA15 LEU 22 H -0.00 0.12 0.20 -0.55 8.37 8.14 1fryA15 LEU 22 HA -0.00 0.04 0.60 -0.75 4.35 4.24 1fryA15 LEU 22 HB3 -0.01 0.09 0.01 -0.04 1.64 1.70 1fryA15 LEU 22 HG 0.01 -0.00 0.06 -0.04 1.64 1.66 1fryA15 LEU 22 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1fryA15 LEU 22 HD23 0.00 -0.00 0.08 -0.04 0.89 0.93 1fryA15 LEU 22 HB2 -0.00 -0.00 0.16 -0.04 1.64 1.75 1fryA15 ARG 23 H -0.01 0.17 0.18 -0.55 8.46 8.26 1fryA15 ARG 23 HA -0.01 0.06 0.31 -0.75 4.34 3.95 1fryA15 ARG 23 HB3 -0.02 0.07 0.23 -0.04 1.80 2.03 1fryA15 ARG 23 HG3 -0.01 0.01 -0.02 -0.04 1.67 1.61 1fryA15 ARG 23 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1fryA15 ARG 23 HB2 -0.02 0.03 -0.31 -0.04 1.90 1.55 1fryA15 ARG 23 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 1fryA15 ARG 23 HD2 -0.01 0.06 0.06 -0.04 3.22 3.28 1fryA15 ILE 24 H -0.01 -0.10 -0.57 -0.55 8.25 7.02 1fryA15 ILE 24 HA -0.01 0.13 0.63 -0.75 4.18 4.17 1fryA15 ILE 24 HB -0.02 0.04 0.00 -0.04 1.89 1.87 1fryA15 ILE 24 HG13 -0.01 -0.22 -0.01 -0.04 1.21 0.93 1fryA15 ILE 24 HG23 -0.04 0.04 -0.01 -0.04 0.93 0.88 1fryA15 ILE 24 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.64 1fryA15 ILE 24 HG12 -0.02 0.38 -0.81 -0.04 1.49 1.00 1fryA15 ILE 25 H -0.00 0.77 0.31 -0.55 8.25 8.77 1fryA15 ILE 25 HA -0.00 0.28 0.97 -0.75 4.18 4.67 1fryA15 ILE 25 HB 0.01 -0.32 0.12 -0.04 1.89 1.66 1fryA15 ILE 25 HG13 0.00 -0.05 0.16 -0.04 1.21 1.27 1fryA15 ILE 25 HG23 0.00 0.01 0.08 -0.04 0.93 0.98 1fryA15 ILE 25 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1fryA15 ILE 25 HG12 -0.00 -0.01 -0.43 -0.04 1.49 1.01 1fryA15 ARG 26 H -0.00 1.40 0.46 -0.55 8.46 9.77 1fryA15 ARG 26 HA 0.00 -0.04 0.22 -0.75 4.34 3.76 1fryA15 ARG 26 HB3 0.00 -0.01 0.15 -0.04 1.80 1.90 1fryA15 ARG 26 HG3 -0.00 0.17 -0.41 -0.04 1.67 1.39 1fryA15 ARG 26 HD3 -0.00 -0.19 0.08 -0.04 3.22 3.06 1fryA15 ARG 26 HB2 0.00 0.16 0.05 -0.04 1.90 2.06 1fryA15 ARG 26 HG2 -0.00 -0.24 -0.15 -0.04 1.67 1.24 1fryA15 ARG 26 HD2 -0.00 0.04 0.06 -0.04 3.22 3.28 1fryA15 ILE 27 H 0.01 -0.30 -0.96 -0.55 8.25 6.45 1fryA15 ILE 27 HA 0.01 0.26 0.93 -0.75 4.18 4.62 1fryA15 ILE 27 HB 0.01 -0.21 0.06 -0.04 1.89 1.71 1fryA15 ILE 27 HG13 0.00 0.08 -0.41 -0.04 1.21 0.84 1fryA15 ILE 27 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 1fryA15 ILE 27 HD13 0.00 -0.10 0.07 -0.04 0.88 0.81 1fryA15 ILE 27 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 1fryA15 ALA 28 H 0.01 -0.07 0.04 -0.55 8.40 7.83 1fryA15 ALA 28 HA 0.02 0.08 0.27 -0.75 4.34 3.95 1fryA15 ALA 28 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 1fryA15 GLY 29 H 0.01 -0.05 -0.08 -0.55 8.43 7.77 1fryA15 GLY 29 HA2 0.01 0.04 0.11 -0.51 4.01 3.65 1fryA15 GLY 29 HA3 0.01 0.07 0.09 -0.51 4.01 3.67