============================================================================= 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 -1.901 -4.074 0.626 -99.200 -91.000 TYR 17 0.840 5.524 -2.348 -2.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA31 ARG 1 H -0.02 0.00 0.12 -0.55 8.46 8.02 1fryA31 ARG 1 HA -0.01 -0.03 0.20 -0.75 4.34 3.75 1fryA31 ARG 1 HB3 -0.01 -0.03 -0.05 -0.04 1.80 1.67 1fryA31 ARG 1 HG3 -0.01 0.00 0.05 -0.04 1.67 1.67 1fryA31 ARG 1 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.19 1fryA31 ARG 1 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.87 1fryA31 ARG 1 HG2 -0.01 0.01 0.09 -0.04 1.67 1.73 1fryA31 ARG 1 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 1fryA31 GLY 2 H -0.01 0.11 0.12 -0.55 8.43 8.11 1fryA31 GLY 2 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.75 1fryA31 GLY 2 HA3 -0.01 0.25 0.81 -0.51 4.01 4.55 1fryA31 LEU 3 H -0.01 0.07 0.08 -0.55 8.37 7.97 1fryA31 LEU 3 HA -0.00 0.13 0.33 -0.75 4.35 4.05 1fryA31 LEU 3 HB3 -0.00 -0.17 0.09 -0.04 1.64 1.51 1fryA31 LEU 3 HG -0.00 0.02 0.03 -0.04 1.64 1.65 1fryA31 LEU 3 HD13 -0.00 0.04 0.02 -0.04 0.93 0.94 1fryA31 LEU 3 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1fryA31 LEU 3 HB2 -0.00 0.04 0.13 -0.04 1.64 1.77 1fryA31 ARG 4 H -0.00 0.11 -0.02 -0.55 8.46 7.99 1fryA31 ARG 4 HA -0.00 -0.02 0.42 -0.75 4.34 3.98 1fryA31 ARG 4 HB3 -0.00 -0.01 0.02 -0.04 1.80 1.77 1fryA31 ARG 4 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 1fryA31 ARG 4 HD3 0.00 -0.01 0.08 -0.04 3.22 3.25 1fryA31 ARG 4 HB2 -0.00 0.25 0.02 -0.04 1.90 2.13 1fryA31 ARG 4 HG2 0.00 -0.06 -0.11 -0.04 1.67 1.46 1fryA31 ARG 4 HD2 -0.00 0.00 0.08 -0.04 3.22 3.26 1fryA31 ARG 5 H 0.00 -0.14 0.12 -0.55 8.46 7.89 1fryA31 ARG 5 HA 0.00 0.20 0.48 -0.75 4.34 4.27 1fryA31 ARG 5 HB3 0.00 0.02 -0.07 -0.04 1.80 1.70 1fryA31 ARG 5 HG3 0.00 0.13 0.18 -0.04 1.67 1.94 1fryA31 ARG 5 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1fryA31 ARG 5 HB2 -0.00 -0.03 -0.35 -0.04 1.90 1.47 1fryA31 ARG 5 HG2 0.00 -0.01 0.12 -0.04 1.67 1.74 1fryA31 ARG 5 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1fryA31 LEU 6 H 0.00 0.03 0.12 -0.55 8.37 7.97 1fryA31 LEU 6 HA 0.00 0.22 0.45 -0.75 4.35 4.27 1fryA31 LEU 6 HB3 0.00 0.08 0.06 -0.04 1.64 1.75 1fryA31 LEU 6 HG 0.00 -0.07 0.01 -0.04 1.64 1.54 1fryA31 LEU 6 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1fryA31 LEU 6 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 1fryA31 LEU 6 HB2 0.00 -0.06 -0.05 -0.04 1.64 1.49 1fryA31 GLY 7 H 0.00 -0.14 -0.63 -0.55 8.43 7.11 1fryA31 GLY 7 HA2 0.00 0.04 0.29 -0.51 4.01 3.84 1fryA31 GLY 7 HA3 0.01 0.22 0.40 -0.51 4.01 4.13 1fryA31 ARG 8 H 0.01 0.78 -0.29 -0.55 8.46 8.40 1fryA31 ARG 8 HA 0.02 0.20 0.63 -0.75 4.34 4.43 1fryA31 ARG 8 HB3 0.03 0.01 0.18 -0.04 1.80 1.98 1fryA31 ARG 8 HG3 0.01 0.05 0.10 -0.04 1.67 1.79 1fryA31 ARG 8 HD3 0.00 -0.01 0.04 -0.04 3.22 3.22 1fryA31 ARG 8 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 1fryA31 ARG 8 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 1fryA31 ARG 8 HD2 0.01 -0.01 0.07 -0.04 3.22 3.24 1fryA31 LYS 9 H 0.01 0.11 -0.76 -0.55 8.42 7.21 1fryA31 LYS 9 HA -0.00 0.27 0.80 -0.75 4.32 4.64 1fryA31 LYS 9 HB3 -0.00 -0.15 -0.20 -0.04 1.79 1.39 1fryA31 LYS 9 HG3 -0.01 0.14 -0.02 -0.04 1.46 1.53 1fryA31 LYS 9 HD3 -0.00 -0.12 -0.02 -0.04 1.68 1.49 1fryA31 LYS 9 HE3 -0.01 0.11 0.03 -0.04 2.99 3.08 1fryA31 LYS 9 HB2 0.00 -0.02 -0.25 -0.04 1.87 1.56 1fryA31 LYS 9 HG2 -0.01 0.03 -0.27 -0.04 1.46 1.17 1fryA31 LYS 9 HD2 -0.00 0.06 -0.05 -0.04 1.69 1.66 1fryA31 LYS 9 HE2 -0.01 -0.15 0.07 -0.04 2.99 2.86 1fryA31 ILE 10 H 0.00 -0.02 0.01 -0.55 8.25 7.69 1fryA31 ILE 10 HA -0.01 0.15 0.31 -0.75 4.18 3.87 1fryA31 ILE 10 HB 0.00 0.01 0.13 -0.04 1.89 2.00 1fryA31 ILE 10 HG13 -0.00 -0.22 0.09 -0.04 1.21 1.04 1fryA31 ILE 10 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 1fryA31 ILE 10 HD13 0.00 0.00 0.04 -0.04 0.88 0.88 1fryA31 ILE 10 HG12 -0.00 0.11 0.06 -0.04 1.49 1.62 1fryA31 ALA 11 H 0.00 0.24 -0.13 -0.55 8.40 7.97 1fryA31 ALA 11 HA -0.06 0.21 0.40 -0.75 4.34 4.12 1fryA31 ALA 11 HB3 -0.01 -0.03 -0.02 -0.04 1.41 1.31 1fryA31 HIS 12 H -0.04 -0.12 0.20 -0.55 8.41 7.91 1fryA31 HIS 12 HA -0.02 0.23 0.72 -0.75 4.63 4.80 1fryA31 HIS 12 HB3 -0.03 0.09 -0.29 -0.04 3.20 2.93 1fryA31 HIS 12 HD2 -0.04 0.06 -0.04 -0.04 6.97 6.91 1fryA31 HIS 12 HE1 -0.16 0.02 0.00 -0.04 7.75 7.56 1fryA31 HIS 12 HB2 -0.03 0.08 0.07 -0.04 3.26 3.34 1fryA31 GLY 13 H 0.08 0.12 0.23 -0.55 8.43 8.31 1fryA31 GLY 13 HA2 0.10 0.23 0.59 -0.51 4.01 4.41 1fryA31 GLY 13 HA3 -0.08 0.16 0.37 -0.51 4.01 3.94 1fryA31 VAL 14 H 0.03 0.01 -0.12 -0.55 8.24 7.61 1fryA31 VAL 14 HA 0.10 0.04 0.49 -0.75 4.13 4.01 1fryA31 VAL 14 HB 0.01 0.01 0.08 -0.04 2.12 2.19 1fryA31 VAL 14 HG13 0.03 0.02 -0.24 -0.04 0.97 0.74 1fryA31 VAL 14 HG23 0.04 0.04 0.01 -0.04 0.95 1.00 1fryA31 LYS 15 H 0.06 0.15 -0.47 -0.55 8.42 7.61 1fryA31 LYS 15 HA 0.04 0.10 0.31 -0.75 4.32 4.02 1fryA31 LYS 15 HB3 0.03 0.08 -0.06 -0.04 1.79 1.79 1fryA31 LYS 15 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.39 1fryA31 LYS 15 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1fryA31 LYS 15 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1fryA31 LYS 15 HB2 0.04 0.00 0.02 -0.04 1.87 1.89 1fryA31 LYS 15 HG2 0.02 0.04 0.05 -0.04 1.46 1.52 1fryA31 LYS 15 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 1fryA31 LYS 15 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1fryA31 LYS 16 H 0.10 0.04 -0.64 -0.55 8.42 7.38 1fryA31 LYS 16 HA 0.08 0.23 0.87 -0.75 4.32 4.74 1fryA31 LYS 16 HB3 0.07 0.03 0.02 -0.04 1.79 1.87 1fryA31 LYS 16 HG3 0.04 0.00 0.04 -0.04 1.46 1.50 1fryA31 LYS 16 HD3 0.04 -0.08 0.03 -0.04 1.68 1.64 1fryA31 LYS 16 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.86 1fryA31 LYS 16 HB2 0.21 0.02 -0.03 -0.04 1.87 2.03 1fryA31 LYS 16 HG2 0.09 0.10 0.22 -0.04 1.46 1.83 1fryA31 LYS 16 HD2 0.03 0.02 -0.38 -0.04 1.69 1.33 1fryA31 LYS 16 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.79 1fryA31 TYR 17 H 0.29 1.00 0.33 -0.55 8.29 9.36 1fryA31 TYR 17 HA 0.02 0.15 0.52 -0.75 4.56 4.49 1fryA31 TYR 17 HB3 0.02 -0.06 -0.11 -0.04 2.98 2.79 1fryA31 TYR 17 HD2 0.02 -0.05 -0.09 -0.04 7.15 6.98 1fryA31 TYR 17 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 1fryA31 TYR 17 HB2 0.03 0.03 -0.02 -0.04 3.06 3.06 1fryA31 GLY 18 H 0.15 0.06 0.25 -0.55 8.43 8.33 1fryA31 GLY 18 HA2 0.07 -0.10 0.33 -0.51 4.01 3.80 1fryA31 GLY 18 HA3 0.06 0.10 0.32 -0.51 4.01 3.99 1fryA31 PRO 19 HA 0.02 0.07 0.50 -0.51 4.44 4.51 1fryA31 PRO 19 HB3 0.02 -0.02 0.02 -0.04 2.02 2.00 1fryA31 PRO 19 HG3 0.04 0.19 -0.02 -0.04 2.03 2.20 1fryA31 PRO 19 HD3 0.06 0.41 -0.03 -0.04 3.65 4.05 1fryA31 PRO 19 HB2 0.02 0.03 -0.08 -0.04 2.28 2.22 1fryA31 PRO 19 HG2 0.05 0.08 -0.09 -0.04 2.03 2.03 1fryA31 PRO 19 HD2 0.09 -0.22 -1.36 -0.04 3.68 2.15 1fryA31 THR 20 H 0.03 0.27 -0.45 -0.55 8.28 7.58 1fryA31 THR 20 HA -0.02 0.13 0.63 -0.75 4.39 4.37 1fryA31 THR 20 HB 0.00 0.19 0.17 -0.04 4.32 4.64 1fryA31 THR 20 HG23 -0.14 -0.04 0.03 -0.04 1.22 1.03 1fryA31 VAL 21 H 0.00 0.21 -0.91 -0.55 8.24 6.99 1fryA31 VAL 21 HA -0.01 -0.06 0.33 -0.75 4.13 3.64 1fryA31 VAL 21 HB 0.01 -0.10 0.14 -0.04 2.12 2.13 1fryA31 VAL 21 HG13 0.00 0.12 0.03 -0.04 0.97 1.07 1fryA31 VAL 21 HG23 -0.01 -0.14 -0.10 -0.04 0.95 0.66 1fryA31 LEU 22 H -0.09 0.17 0.17 -0.55 8.37 8.06 1fryA31 LEU 22 HA -0.06 0.10 0.96 -0.75 4.35 4.59 1fryA31 LEU 22 HB3 -0.23 -0.01 0.16 -0.04 1.64 1.53 1fryA31 LEU 22 HG -0.10 -0.04 -0.20 -0.04 1.64 1.26 1fryA31 LEU 22 HD13 -0.06 -0.00 0.05 -0.04 0.93 0.88 1fryA31 LEU 22 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.67 1fryA31 LEU 22 HB2 -0.10 0.19 0.02 -0.04 1.64 1.71 1fryA31 ARG 23 H -0.04 0.22 0.13 -0.55 8.46 8.22 1fryA31 ARG 23 HA -0.01 0.06 0.29 -0.75 4.34 3.92 1fryA31 ARG 23 HB3 -0.01 0.03 0.19 -0.04 1.80 1.98 1fryA31 ARG 23 HG3 -0.02 0.02 -0.02 -0.04 1.67 1.61 1fryA31 ARG 23 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 1fryA31 ARG 23 HB2 -0.05 0.09 -0.31 -0.04 1.90 1.59 1fryA31 ARG 23 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.63 1fryA31 ARG 23 HD2 -0.00 0.01 0.06 -0.04 3.22 3.24 1fryA31 ILE 24 H -0.02 -0.34 -1.00 -0.55 8.25 6.34 1fryA31 ILE 24 HA 0.04 0.27 0.90 -0.75 4.18 4.64 1fryA31 ILE 24 HB 0.09 -0.02 -0.08 -0.04 1.89 1.84 1fryA31 ILE 24 HG13 -0.01 -0.49 0.06 -0.04 1.21 0.73 1fryA31 ILE 24 HG23 0.17 0.05 -0.05 -0.04 0.93 1.07 1fryA31 ILE 24 HD13 0.09 0.04 -0.22 -0.04 0.88 0.75 1fryA31 ILE 24 HG12 -0.07 0.50 0.10 -0.04 1.49 1.97 1fryA31 ILE 25 H 0.00 -0.14 0.01 -0.55 8.25 7.57 1fryA31 ILE 25 HA 0.01 0.35 0.91 -0.75 4.18 4.70 1fryA31 ILE 25 HB 0.01 -0.23 0.09 -0.04 1.89 1.72 1fryA31 ILE 25 HG13 0.02 -0.08 0.09 -0.04 1.21 1.20 1fryA31 ILE 25 HG23 0.01 0.02 0.08 -0.04 0.93 1.01 1fryA31 ILE 25 HD13 0.03 0.06 0.07 -0.04 0.88 1.01 1fryA31 ILE 25 HG12 0.03 -0.01 -0.24 -0.04 1.49 1.23 1fryA31 ARG 26 H -0.01 -0.12 -0.12 -0.55 8.46 7.66 1fryA31 ARG 26 HA -0.01 0.14 0.22 -0.75 4.34 3.93 1fryA31 ARG 26 HB3 -0.01 0.02 0.07 -0.04 1.80 1.84 1fryA31 ARG 26 HG3 -0.00 0.20 -0.68 -0.04 1.67 1.16 1fryA31 ARG 26 HD3 -0.01 -0.11 -0.02 -0.04 3.22 3.03 1fryA31 ARG 26 HB2 -0.00 0.14 0.01 -0.04 1.90 2.00 1fryA31 ARG 26 HG2 -0.01 -0.36 -0.52 -0.04 1.67 0.75 1fryA31 ARG 26 HD2 -0.00 0.09 -0.10 -0.04 3.22 3.16 1fryA31 ILE 27 H -0.00 -0.37 -1.16 -0.55 8.25 6.17 1fryA31 ILE 27 HA -0.00 0.25 0.91 -0.75 4.18 4.59 1fryA31 ILE 27 HB 0.00 -0.20 0.06 -0.04 1.89 1.72 1fryA31 ILE 27 HG13 0.00 0.05 -0.46 -0.04 1.21 0.76 1fryA31 ILE 27 HG23 0.00 0.00 -0.13 -0.04 0.93 0.76 1fryA31 ILE 27 HD13 0.00 -0.11 0.05 -0.04 0.88 0.79 1fryA31 ILE 27 HG12 0.00 -0.05 -0.04 -0.04 1.49 1.36 1fryA31 ALA 28 H 0.00 -0.09 0.03 -0.55 8.40 7.80 1fryA31 ALA 28 HA 0.00 0.04 0.33 -0.75 4.34 3.96 1fryA31 ALA 28 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 1fryA31 GLY 29 H 0.01 -0.01 -0.08 -0.55 8.43 7.80 1fryA31 GLY 29 HA2 0.00 0.16 0.13 -0.51 4.01 3.79 1fryA31 GLY 29 HA3 0.01 0.02 0.13 -0.51 4.01 3.66