============================================================================= 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 -0.386 -3.783 2.172 -99.200 -91.000 TYR 17 0.840 7.130 -2.398 -0.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA16 ARG 1 H 0.01 0.00 0.04 -0.55 8.46 7.96 1fryA16 ARG 1 HA 0.02 0.02 0.20 -0.75 4.34 3.82 1fryA16 ARG 1 HB3 0.04 0.01 -0.15 -0.04 1.80 1.66 1fryA16 ARG 1 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 1fryA16 ARG 1 HD3 -0.02 0.02 0.01 -0.04 3.22 3.20 1fryA16 ARG 1 HB2 0.01 -0.06 0.05 -0.04 1.90 1.85 1fryA16 ARG 1 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 1fryA16 ARG 1 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 1fryA16 GLY 2 H 0.02 -0.05 0.09 -0.55 8.43 7.95 1fryA16 GLY 2 HA2 0.01 0.06 0.26 -0.51 4.01 3.84 1fryA16 GLY 2 HA3 0.02 0.15 0.60 -0.51 4.01 4.27 1fryA16 LEU 3 H 0.01 0.07 0.14 -0.55 8.37 8.04 1fryA16 LEU 3 HA 0.01 0.06 0.39 -0.75 4.35 4.05 1fryA16 LEU 3 HB3 0.00 -0.09 0.13 -0.04 1.64 1.65 1fryA16 LEU 3 HG 0.00 0.05 -0.00 -0.04 1.64 1.65 1fryA16 LEU 3 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 1fryA16 LEU 3 HD23 0.00 -0.01 0.06 -0.04 0.89 0.89 1fryA16 LEU 3 HB2 0.00 0.03 -0.21 -0.04 1.64 1.42 1fryA16 ARG 4 H 0.01 0.12 -0.00 -0.55 8.46 8.04 1fryA16 ARG 4 HA 0.03 0.15 0.30 -0.75 4.34 4.06 1fryA16 ARG 4 HB3 0.03 -0.03 0.11 -0.04 1.80 1.87 1fryA16 ARG 4 HG3 0.00 0.07 0.12 -0.04 1.67 1.82 1fryA16 ARG 4 HD3 0.01 -0.12 0.07 -0.04 3.22 3.14 1fryA16 ARG 4 HB2 0.02 0.14 0.18 -0.04 1.90 2.20 1fryA16 ARG 4 HG2 0.01 -0.10 0.09 -0.04 1.67 1.63 1fryA16 ARG 4 HD2 0.00 0.05 0.05 -0.04 3.22 3.28 1fryA16 ARG 5 H -0.00 0.31 0.36 -0.55 8.46 8.58 1fryA16 ARG 5 HA -0.01 0.07 0.26 -0.75 4.34 3.91 1fryA16 ARG 5 HB3 -0.00 0.01 -0.18 -0.04 1.80 1.58 1fryA16 ARG 5 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.60 1fryA16 ARG 5 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1fryA16 ARG 5 HB2 -0.00 -0.07 -0.60 -0.04 1.90 1.19 1fryA16 ARG 5 HG2 -0.00 0.12 0.20 -0.04 1.67 1.94 1fryA16 ARG 5 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1fryA16 LEU 6 H -0.01 0.45 0.24 -0.55 8.37 8.50 1fryA16 LEU 6 HA -0.01 0.12 0.47 -0.75 4.35 4.18 1fryA16 LEU 6 HB3 -0.01 0.02 0.11 -0.04 1.64 1.72 1fryA16 LEU 6 HG -0.00 -0.06 0.04 -0.04 1.64 1.57 1fryA16 LEU 6 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1fryA16 LEU 6 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1fryA16 LEU 6 HB2 -0.01 0.11 0.19 -0.04 1.64 1.90 1fryA16 GLY 7 H -0.02 -0.15 -0.26 -0.55 8.43 7.45 1fryA16 GLY 7 HA2 -0.03 0.12 0.37 -0.51 4.01 3.96 1fryA16 GLY 7 HA3 -0.04 0.13 0.35 -0.51 4.01 3.93 1fryA16 ARG 8 H -0.04 0.23 0.08 -0.55 8.46 8.17 1fryA16 ARG 8 HA -0.23 0.11 0.54 -0.75 4.34 4.00 1fryA16 ARG 8 HB3 0.12 0.01 0.10 -0.04 1.80 1.98 1fryA16 ARG 8 HG3 -0.23 -0.02 -0.09 -0.04 1.67 1.29 1fryA16 ARG 8 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1fryA16 ARG 8 HB2 -0.01 0.15 0.03 -0.04 1.90 2.04 1fryA16 ARG 8 HG2 -0.70 -0.03 -0.03 -0.04 1.67 0.87 1fryA16 ARG 8 HD2 0.09 -0.03 -0.14 -0.04 3.22 3.10 1fryA16 LYS 9 H -0.04 0.25 -0.48 -0.55 8.42 7.60 1fryA16 LYS 9 HA 0.01 0.24 0.63 -0.75 4.32 4.45 1fryA16 LYS 9 HB3 -0.01 -0.03 -0.20 -0.04 1.79 1.51 1fryA16 LYS 9 HG3 -0.00 0.05 -0.26 -0.04 1.46 1.21 1fryA16 LYS 9 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1fryA16 LYS 9 HE3 0.00 0.05 0.10 -0.04 2.99 3.09 1fryA16 LYS 9 HB2 -0.00 -0.07 -0.97 -0.04 1.87 0.79 1fryA16 LYS 9 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.31 1fryA16 LYS 9 HD2 0.00 0.09 -0.02 -0.04 1.69 1.72 1fryA16 LYS 9 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1fryA16 ILE 10 H -0.03 0.04 0.03 -0.55 8.25 7.74 1fryA16 ILE 10 HA -0.01 0.12 0.40 -0.75 4.18 3.93 1fryA16 ILE 10 HB -0.03 -0.07 0.16 -0.04 1.89 1.91 1fryA16 ILE 10 HG13 -0.02 -0.09 0.08 -0.04 1.21 1.13 1fryA16 ILE 10 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.83 1fryA16 ILE 10 HD13 -0.02 0.02 0.04 -0.04 0.88 0.88 1fryA16 ILE 10 HG12 -0.01 0.06 0.04 -0.04 1.49 1.53 1fryA16 ALA 11 H -0.04 0.02 -0.11 -0.55 8.40 7.72 1fryA16 ALA 11 HA 0.00 0.14 0.56 -0.75 4.34 4.29 1fryA16 ALA 11 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.45 1fryA16 HIS 12 H 0.05 0.05 0.06 -0.55 8.41 8.02 1fryA16 HIS 12 HA -0.06 -0.11 0.40 -0.75 4.63 4.11 1fryA16 HIS 12 HB3 -0.10 0.13 -0.05 -0.04 3.20 3.13 1fryA16 HIS 12 HD2 -0.04 0.12 -0.06 -0.04 6.97 6.95 1fryA16 HIS 12 HE1 0.00 0.04 -0.02 -0.04 7.75 7.73 1fryA16 HIS 12 HB2 -0.05 0.01 -0.58 -0.04 3.26 2.60 1fryA16 GLY 13 H -0.09 -0.02 0.11 -0.55 8.43 7.88 1fryA16 GLY 13 HA2 -0.96 0.02 0.35 -0.51 4.01 2.91 1fryA16 GLY 13 HA3 -0.31 0.38 0.70 -0.51 4.01 4.27 1fryA16 VAL 14 H 0.04 -0.21 -0.34 -0.55 8.24 7.18 1fryA16 VAL 14 HA 0.09 -0.03 0.67 -0.75 4.13 4.10 1fryA16 VAL 14 HB 0.02 0.43 -0.41 -0.04 2.12 2.12 1fryA16 VAL 14 HG13 0.02 -0.05 -0.16 -0.04 0.97 0.75 1fryA16 VAL 14 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 1fryA16 LYS 15 H 0.06 -0.06 0.01 -0.55 8.42 7.88 1fryA16 LYS 15 HA 0.04 0.25 0.42 -0.75 4.32 4.27 1fryA16 LYS 15 HB3 0.05 -0.24 0.13 -0.04 1.79 1.69 1fryA16 LYS 15 HG3 0.04 0.11 0.03 -0.04 1.46 1.59 1fryA16 LYS 15 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1fryA16 LYS 15 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1fryA16 LYS 15 HB2 0.02 0.08 0.08 -0.04 1.87 2.01 1fryA16 LYS 15 HG2 0.04 -0.02 -0.10 -0.04 1.46 1.34 1fryA16 LYS 15 HD2 0.01 0.07 0.02 -0.04 1.69 1.75 1fryA16 LYS 15 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1fryA16 LYS 16 H 0.14 -0.38 -0.18 -0.55 8.42 7.45 1fryA16 LYS 16 HA 0.09 0.34 0.84 -0.75 4.32 4.83 1fryA16 LYS 16 HB3 0.12 0.12 0.02 -0.04 1.79 2.01 1fryA16 LYS 16 HG3 0.21 0.11 0.02 -0.04 1.46 1.75 1fryA16 LYS 16 HD3 0.10 -0.10 -0.55 -0.04 1.68 1.08 1fryA16 LYS 16 HE3 0.24 -0.29 0.12 -0.04 2.99 3.02 1fryA16 LYS 16 HB2 0.23 0.06 -0.08 -0.04 1.87 2.05 1fryA16 LYS 16 HG2 0.18 -0.40 0.12 -0.04 1.46 1.31 1fryA16 LYS 16 HD2 0.12 0.17 -0.11 -0.04 1.69 1.83 1fryA16 LYS 16 HE2 0.04 0.07 0.01 -0.04 2.99 3.07 1fryA16 TYR 17 H 0.29 -0.41 -0.34 -0.55 8.29 7.28 1fryA16 TYR 17 HA 0.00 0.20 0.56 -0.75 4.56 4.57 1fryA16 TYR 17 HB3 0.00 0.12 0.01 -0.04 2.98 3.06 1fryA16 TYR 17 HD2 -0.01 -0.10 -0.07 -0.04 7.15 6.93 1fryA16 TYR 17 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.79 1fryA16 TYR 17 HB2 0.01 -0.53 -0.56 -0.04 3.06 1.94 1fryA16 GLY 18 H 0.17 0.07 -0.31 -0.55 8.43 7.82 1fryA16 GLY 18 HA2 0.06 0.11 0.30 -0.51 4.01 3.97 1fryA16 GLY 18 HA3 0.05 0.22 0.75 -0.51 4.01 4.53 1fryA16 PRO 19 HA 0.04 0.11 0.52 -0.51 4.44 4.61 1fryA16 PRO 19 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 1fryA16 PRO 19 HG3 0.04 0.10 -0.01 -0.04 2.03 2.11 1fryA16 PRO 19 HD3 0.07 0.41 -0.73 -0.04 3.65 3.36 1fryA16 PRO 19 HB2 0.07 0.01 0.06 -0.04 2.28 2.39 1fryA16 PRO 19 HG2 0.20 -0.03 0.09 -0.04 2.03 2.25 1fryA16 PRO 19 HD2 0.25 -0.07 -0.17 -0.04 3.68 3.66 1fryA16 THR 20 H 0.15 0.09 0.10 -0.55 8.28 8.07 1fryA16 THR 20 HA 0.03 -0.04 0.36 -0.75 4.39 3.98 1fryA16 THR 20 HB 0.01 0.02 0.31 -0.04 4.32 4.62 1fryA16 THR 20 HG23 -0.07 -0.00 -0.04 -0.04 1.22 1.07 1fryA16 VAL 21 H 0.02 -0.01 0.26 -0.55 8.24 7.96 1fryA16 VAL 21 HA 0.02 -0.07 0.47 -0.75 4.13 3.79 1fryA16 VAL 21 HB 0.01 -0.06 0.21 -0.04 2.12 2.24 1fryA16 VAL 21 HG13 0.01 0.02 0.11 -0.04 0.97 1.08 1fryA16 VAL 21 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.64 1fryA16 LEU 22 H 0.01 -0.50 0.21 -0.55 8.37 7.54 1fryA16 LEU 22 HA 0.00 0.11 0.49 -0.75 4.35 4.19 1fryA16 LEU 22 HB3 0.01 -0.16 0.12 -0.04 1.64 1.56 1fryA16 LEU 22 HG -0.00 0.35 0.18 -0.04 1.64 2.13 1fryA16 LEU 22 HD13 -0.00 -0.11 0.17 -0.04 0.93 0.95 1fryA16 LEU 22 HD23 -0.01 -0.06 0.12 -0.04 0.89 0.90 1fryA16 LEU 22 HB2 0.00 0.37 -0.39 -0.04 1.64 1.58 1fryA16 ARG 23 H 0.01 0.21 0.07 -0.55 8.46 8.21 1fryA16 ARG 23 HA 0.01 0.28 0.77 -0.75 4.34 4.64 1fryA16 ARG 23 HB3 0.01 0.06 0.10 -0.04 1.80 1.93 1fryA16 ARG 23 HG3 0.01 -0.13 -0.08 -0.04 1.67 1.43 1fryA16 ARG 23 HD3 -0.00 0.09 -0.09 -0.04 3.22 3.19 1fryA16 ARG 23 HB2 0.02 -0.04 -0.05 -0.04 1.90 1.79 1fryA16 ARG 23 HG2 0.01 0.10 -0.19 -0.04 1.67 1.54 1fryA16 ARG 23 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 1fryA16 ILE 24 H 0.01 -0.43 -0.14 -0.55 8.25 7.15 1fryA16 ILE 24 HA 0.01 0.31 0.93 -0.75 4.18 4.67 1fryA16 ILE 24 HB 0.01 0.04 0.03 -0.04 1.89 1.93 1fryA16 ILE 24 HG13 0.02 -0.58 0.21 -0.04 1.21 0.82 1fryA16 ILE 24 HG23 0.02 0.06 -0.09 -0.04 0.93 0.88 1fryA16 ILE 24 HD13 0.02 0.08 0.11 -0.04 0.88 1.05 1fryA16 ILE 24 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 1fryA16 ILE 25 H 0.01 -0.44 0.18 -0.55 8.25 7.45 1fryA16 ILE 25 HA 0.01 0.38 0.97 -0.75 4.18 4.78 1fryA16 ILE 25 HB 0.01 -0.26 0.14 -0.04 1.89 1.73 1fryA16 ILE 25 HG13 0.01 -0.13 0.22 -0.04 1.21 1.27 1fryA16 ILE 25 HG23 0.01 0.04 0.10 -0.04 0.93 1.04 1fryA16 ILE 25 HD13 0.01 0.04 0.07 -0.04 0.88 0.97 1fryA16 ILE 25 HG12 0.01 0.10 -0.19 -0.04 1.49 1.37 1fryA16 ARG 26 H 0.01 -0.42 0.12 -0.55 8.46 7.61 1fryA16 ARG 26 HA 0.00 0.05 0.32 -0.75 4.34 3.97 1fryA16 ARG 26 HB3 0.00 0.12 0.22 -0.04 1.80 2.10 1fryA16 ARG 26 HG3 0.00 0.12 -0.69 -0.04 1.67 1.06 1fryA16 ARG 26 HD3 0.00 -0.15 -0.08 -0.04 3.22 2.95 1fryA16 ARG 26 HB2 0.00 0.01 0.10 -0.04 1.90 1.97 1fryA16 ARG 26 HG2 0.01 -0.50 -0.70 -0.04 1.67 0.43 1fryA16 ARG 26 HD2 0.00 0.02 0.05 -0.04 3.22 3.26 1fryA16 ILE 27 H 0.00 -0.40 -1.15 -0.55 8.25 6.15 1fryA16 ILE 27 HA 0.00 0.27 0.91 -0.75 4.18 4.61 1fryA16 ILE 27 HB 0.00 -0.18 0.07 -0.04 1.89 1.74 1fryA16 ILE 27 HG13 0.00 0.06 -0.47 -0.04 1.21 0.76 1fryA16 ILE 27 HG23 0.00 0.00 -0.08 -0.04 0.93 0.82 1fryA16 ILE 27 HD13 0.00 -0.10 0.07 -0.04 0.88 0.82 1fryA16 ILE 27 HG12 0.00 -0.05 -0.03 -0.04 1.49 1.37 1fryA16 ALA 28 H 0.00 -0.07 0.03 -0.55 8.40 7.82 1fryA16 ALA 28 HA 0.01 -0.00 0.30 -0.75 4.34 3.89 1fryA16 ALA 28 HB3 0.00 0.02 -0.09 -0.04 1.41 1.31 1fryA16 GLY 29 H 0.00 -0.02 -0.21 -0.55 8.43 7.66 1fryA16 GLY 29 HA2 0.00 0.16 0.10 -0.51 4.01 3.76 1fryA16 GLY 29 HA3 0.00 0.04 0.11 -0.51 4.01 3.65