============================================================================= 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 -2.249 -3.819 -0.179 -99.200 -91.000 TYR 17 0.840 4.630 -1.486 -3.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA35 ARG 1 H 0.00 0.00 0.01 -0.55 8.46 7.92 1fryA35 ARG 1 HA 0.00 -0.09 0.23 -0.75 4.34 3.72 1fryA35 ARG 1 HB3 0.00 -0.02 0.01 -0.04 1.80 1.76 1fryA35 ARG 1 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 1fryA35 ARG 1 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1fryA35 ARG 1 HB2 0.00 -0.00 0.08 -0.04 1.90 1.94 1fryA35 ARG 1 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1fryA35 ARG 1 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 1fryA35 GLY 2 H 0.00 0.12 0.09 -0.55 8.43 8.09 1fryA35 GLY 2 HA2 0.00 0.05 0.30 -0.51 4.01 3.86 1fryA35 GLY 2 HA3 0.00 0.21 0.81 -0.51 4.01 4.52 1fryA35 LEU 3 H 0.00 0.33 0.09 -0.55 8.37 8.25 1fryA35 LEU 3 HA 0.00 0.07 0.75 -0.75 4.35 4.42 1fryA35 LEU 3 HB3 0.00 0.06 -0.03 -0.04 1.64 1.63 1fryA35 LEU 3 HG 0.00 0.11 0.11 -0.04 1.64 1.83 1fryA35 LEU 3 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.69 1fryA35 LEU 3 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 1fryA35 LEU 3 HB2 0.00 0.00 -0.01 -0.04 1.64 1.59 1fryA35 ARG 4 H 0.00 0.13 0.09 -0.55 8.46 8.13 1fryA35 ARG 4 HA 0.01 -0.01 0.22 -0.75 4.34 3.81 1fryA35 ARG 4 HB3 0.00 0.05 0.19 -0.04 1.80 2.00 1fryA35 ARG 4 HG3 0.00 0.04 -0.05 -0.04 1.67 1.62 1fryA35 ARG 4 HD3 0.01 0.23 0.06 -0.04 3.22 3.47 1fryA35 ARG 4 HB2 0.00 0.25 -0.03 -0.04 1.90 2.08 1fryA35 ARG 4 HG2 0.00 -0.10 -0.04 -0.04 1.67 1.49 1fryA35 ARG 4 HD2 0.01 0.00 0.05 -0.04 3.22 3.24 1fryA35 ARG 5 H 0.00 -0.22 0.00 -0.55 8.46 7.70 1fryA35 ARG 5 HA 0.00 0.05 0.38 -0.75 4.34 4.01 1fryA35 ARG 5 HB3 0.00 0.06 -0.17 -0.04 1.80 1.65 1fryA35 ARG 5 HG3 -0.00 0.24 0.20 -0.04 1.67 2.07 1fryA35 ARG 5 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1fryA35 ARG 5 HB2 0.00 0.05 -0.55 -0.04 1.90 1.36 1fryA35 ARG 5 HG2 -0.00 -0.08 0.12 -0.04 1.67 1.67 1fryA35 ARG 5 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 1fryA35 LEU 6 H 0.00 0.04 -0.01 -0.55 8.37 7.85 1fryA35 LEU 6 HA 0.00 0.21 0.44 -0.75 4.35 4.25 1fryA35 LEU 6 HB3 0.00 0.09 -0.00 -0.04 1.64 1.69 1fryA35 LEU 6 HG 0.00 -0.12 -0.11 -0.04 1.64 1.37 1fryA35 LEU 6 HD13 0.00 -0.02 -0.38 -0.04 0.93 0.49 1fryA35 LEU 6 HD23 0.00 0.08 0.02 -0.04 0.89 0.95 1fryA35 LEU 6 HB2 0.00 -0.10 -0.02 -0.04 1.64 1.49 1fryA35 GLY 7 H 0.01 -0.33 -0.17 -0.55 8.43 7.39 1fryA35 GLY 7 HA2 0.01 0.07 0.26 -0.51 4.01 3.84 1fryA35 GLY 7 HA3 0.01 0.20 0.45 -0.51 4.01 4.16 1fryA35 ARG 8 H 0.01 -0.16 0.06 -0.55 8.46 7.82 1fryA35 ARG 8 HA 0.02 0.35 0.75 -0.75 4.34 4.72 1fryA35 ARG 8 HB3 0.01 0.12 0.22 -0.04 1.80 2.11 1fryA35 ARG 8 HG3 0.01 0.16 -0.50 -0.04 1.67 1.30 1fryA35 ARG 8 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1fryA35 ARG 8 HB2 0.01 -0.31 0.09 -0.04 1.90 1.65 1fryA35 ARG 8 HG2 0.01 0.11 0.08 -0.04 1.67 1.83 1fryA35 ARG 8 HD2 0.01 -0.17 -0.03 -0.04 3.22 2.98 1fryA35 LYS 9 H 0.01 -0.19 0.04 -0.55 8.42 7.73 1fryA35 LYS 9 HA 0.00 0.25 0.65 -0.75 4.32 4.46 1fryA35 LYS 9 HB3 -0.00 -0.10 -0.30 -0.04 1.79 1.35 1fryA35 LYS 9 HG3 -0.01 -0.00 -0.19 -0.04 1.46 1.22 1fryA35 LYS 9 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 1fryA35 LYS 9 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.93 1fryA35 LYS 9 HB2 0.00 0.04 -0.36 -0.04 1.87 1.51 1fryA35 LYS 9 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.47 1fryA35 LYS 9 HD2 -0.00 0.02 0.10 -0.04 1.69 1.77 1fryA35 LYS 9 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1fryA35 ILE 10 H 0.00 -0.09 0.07 -0.55 8.25 7.68 1fryA35 ILE 10 HA -0.01 0.11 0.36 -0.75 4.18 3.90 1fryA35 ILE 10 HB 0.00 -0.08 0.06 -0.04 1.89 1.83 1fryA35 ILE 10 HG13 -0.00 -0.18 0.12 -0.04 1.21 1.11 1fryA35 ILE 10 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.84 1fryA35 ILE 10 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 1fryA35 ILE 10 HG12 -0.00 0.04 0.07 -0.04 1.49 1.56 1fryA35 ALA 11 H 0.01 0.14 -0.21 -0.55 8.40 7.80 1fryA35 ALA 11 HA -0.06 0.21 0.38 -0.75 4.34 4.10 1fryA35 ALA 11 HB3 -0.02 -0.03 -0.06 -0.04 1.41 1.26 1fryA35 HIS 12 H -0.04 -0.11 0.19 -0.55 8.41 7.90 1fryA35 HIS 12 HA -0.01 0.24 0.71 -0.75 4.63 4.82 1fryA35 HIS 12 HB3 -0.02 0.05 -0.31 -0.04 3.20 2.88 1fryA35 HIS 12 HD2 -0.03 0.06 -0.05 -0.04 6.97 6.91 1fryA35 HIS 12 HE1 -0.11 0.02 -0.00 -0.04 7.75 7.61 1fryA35 HIS 12 HB2 -0.02 0.09 0.05 -0.04 3.26 3.35 1fryA35 GLY 13 H 0.08 0.11 0.22 -0.55 8.43 8.29 1fryA35 GLY 13 HA2 0.20 0.23 0.58 -0.51 4.01 4.51 1fryA35 GLY 13 HA3 -0.02 0.16 0.36 -0.51 4.01 4.01 1fryA35 VAL 14 H 0.04 -0.01 -0.13 -0.55 8.24 7.59 1fryA35 VAL 14 HA 0.10 0.08 0.50 -0.75 4.13 4.06 1fryA35 VAL 14 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 1fryA35 VAL 14 HG13 0.03 0.01 -0.24 -0.04 0.97 0.73 1fryA35 VAL 14 HG23 0.04 0.05 0.01 -0.04 0.95 1.01 1fryA35 LYS 15 H 0.08 0.14 -0.47 -0.55 8.42 7.62 1fryA35 LYS 15 HA 0.05 0.10 0.32 -0.75 4.32 4.03 1fryA35 LYS 15 HB3 0.03 0.05 0.03 -0.04 1.79 1.85 1fryA35 LYS 15 HG3 0.04 0.07 -0.01 -0.04 1.46 1.51 1fryA35 LYS 15 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 1fryA35 LYS 15 HE3 0.02 0.05 0.01 -0.04 2.99 3.02 1fryA35 LYS 15 HB2 0.05 0.18 0.04 -0.04 1.87 2.10 1fryA35 LYS 15 HG2 0.04 -0.17 -0.11 -0.04 1.46 1.18 1fryA35 LYS 15 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1fryA35 LYS 15 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.87 1fryA35 LYS 16 H 0.14 0.05 -0.64 -0.55 8.42 7.42 1fryA35 LYS 16 HA 0.07 0.20 0.89 -0.75 4.32 4.72 1fryA35 LYS 16 HB3 0.07 0.03 0.03 -0.04 1.79 1.88 1fryA35 LYS 16 HG3 0.11 0.00 0.05 -0.04 1.46 1.58 1fryA35 LYS 16 HD3 0.08 -0.06 0.04 -0.04 1.68 1.70 1fryA35 LYS 16 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1fryA35 LYS 16 HB2 0.17 0.03 -0.01 -0.04 1.87 2.02 1fryA35 LYS 16 HG2 0.22 0.11 0.22 -0.04 1.46 1.97 1fryA35 LYS 16 HD2 0.05 0.02 -0.38 -0.04 1.69 1.34 1fryA35 LYS 16 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1fryA35 TYR 17 H 0.35 0.97 0.35 -0.55 8.29 9.41 1fryA35 TYR 17 HA 0.02 0.11 0.59 -0.75 4.56 4.52 1fryA35 TYR 17 HB3 0.02 0.01 -0.08 -0.04 2.98 2.89 1fryA35 TYR 17 HD2 0.03 -0.01 0.00 -0.04 7.15 7.13 1fryA35 TYR 17 HE2 0.02 0.01 -0.00 -0.04 6.85 6.83 1fryA35 TYR 17 HB2 0.03 -0.01 0.00 -0.04 3.06 3.04 1fryA35 GLY 18 H 0.15 0.04 0.25 -0.55 8.43 8.33 1fryA35 GLY 18 HA2 0.07 -0.04 0.33 -0.51 4.01 3.86 1fryA35 GLY 18 HA3 0.06 0.03 0.32 -0.51 4.01 3.91 1fryA35 PRO 19 HA 0.02 0.07 0.45 -0.51 4.44 4.46 1fryA35 PRO 19 HB3 0.02 -0.01 0.03 -0.04 2.02 2.01 1fryA35 PRO 19 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 1fryA35 PRO 19 HD3 0.06 0.32 0.09 -0.04 3.65 4.07 1fryA35 PRO 19 HB2 0.01 -0.13 -0.04 -0.04 2.28 2.09 1fryA35 PRO 19 HG2 0.04 0.07 -0.02 -0.04 2.03 2.07 1fryA35 PRO 19 HD2 0.08 -0.21 -1.06 -0.04 3.68 2.45 1fryA35 THR 20 H 0.02 0.35 -0.39 -0.55 8.28 7.71 1fryA35 THR 20 HA -0.04 0.06 0.36 -0.75 4.39 4.02 1fryA35 THR 20 HB -0.08 0.07 0.18 -0.04 4.32 4.46 1fryA35 THR 20 HG23 -0.02 -0.06 -0.36 -0.04 1.22 0.75 1fryA35 VAL 21 H -0.00 -0.04 -0.57 -0.55 8.24 7.08 1fryA35 VAL 21 HA -0.01 -0.10 0.42 -0.75 4.13 3.69 1fryA35 VAL 21 HB -0.00 -0.09 0.13 -0.04 2.12 2.12 1fryA35 VAL 21 HG13 -0.00 0.04 0.01 -0.04 0.97 0.97 1fryA35 VAL 21 HG23 -0.01 -0.03 -0.27 -0.04 0.95 0.60 1fryA35 LEU 22 H -0.01 -0.50 0.25 -0.55 8.37 7.57 1fryA35 LEU 22 HA -0.01 0.08 0.48 -0.75 4.35 4.15 1fryA35 LEU 22 HB3 -0.02 0.14 -0.07 -0.04 1.64 1.65 1fryA35 LEU 22 HG -0.02 0.03 0.04 -0.04 1.64 1.65 1fryA35 LEU 22 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 1fryA35 LEU 22 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 1fryA35 LEU 22 HB2 -0.02 0.26 0.46 -0.04 1.64 2.30 1fryA35 ARG 23 H -0.01 0.32 0.16 -0.55 8.46 8.38 1fryA35 ARG 23 HA -0.01 0.27 0.84 -0.75 4.34 4.69 1fryA35 ARG 23 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 1fryA35 ARG 23 HG3 -0.01 -0.05 -0.02 -0.04 1.67 1.55 1fryA35 ARG 23 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1fryA35 ARG 23 HB2 -0.00 0.04 0.18 -0.04 1.90 2.07 1fryA35 ARG 23 HG2 -0.01 0.05 0.04 -0.04 1.67 1.71 1fryA35 ARG 23 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1fryA35 ILE 24 H -0.00 -0.45 -0.08 -0.55 8.25 7.17 1fryA35 ILE 24 HA -0.00 0.31 0.94 -0.75 4.18 4.68 1fryA35 ILE 24 HB 0.00 0.04 0.01 -0.04 1.89 1.89 1fryA35 ILE 24 HG13 -0.00 -0.55 0.22 -0.04 1.21 0.84 1fryA35 ILE 24 HG23 0.00 0.05 -0.06 -0.04 0.93 0.89 1fryA35 ILE 24 HD13 0.00 0.04 0.03 -0.04 0.88 0.92 1fryA35 ILE 24 HG12 -0.00 0.07 0.00 -0.04 1.49 1.52 1fryA35 ILE 25 H -0.00 -0.42 0.20 -0.55 8.25 7.48 1fryA35 ILE 25 HA -0.00 0.38 0.97 -0.75 4.18 4.77 1fryA35 ILE 25 HB -0.00 -0.26 0.11 -0.04 1.89 1.70 1fryA35 ILE 25 HG13 -0.00 -0.12 0.18 -0.04 1.21 1.22 1fryA35 ILE 25 HG23 0.00 0.06 0.08 -0.04 0.93 1.03 1fryA35 ILE 25 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 1fryA35 ILE 25 HG12 0.00 0.10 -0.20 -0.04 1.49 1.35 1fryA35 ARG 26 H -0.01 -0.41 0.12 -0.55 8.46 7.61 1fryA35 ARG 26 HA -0.01 0.03 0.30 -0.75 4.34 3.91 1fryA35 ARG 26 HB3 -0.01 0.12 0.21 -0.04 1.80 2.09 1fryA35 ARG 26 HG3 -0.00 0.13 -0.71 -0.04 1.67 1.05 1fryA35 ARG 26 HD3 -0.00 -0.14 -0.02 -0.04 3.22 3.02 1fryA35 ARG 26 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 1fryA35 ARG 26 HG2 -0.00 -0.51 -0.70 -0.04 1.67 0.41 1fryA35 ARG 26 HD2 -0.00 0.00 0.05 -0.04 3.22 3.23 1fryA35 ILE 27 H -0.00 -0.41 -1.14 -0.55 8.25 6.15 1fryA35 ILE 27 HA -0.00 0.27 0.90 -0.75 4.18 4.59 1fryA35 ILE 27 HB -0.00 -0.20 0.05 -0.04 1.89 1.69 1fryA35 ILE 27 HG13 -0.00 0.06 -0.48 -0.04 1.21 0.75 1fryA35 ILE 27 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1fryA35 ILE 27 HD13 -0.00 -0.10 0.06 -0.04 0.88 0.80 1fryA35 ILE 27 HG12 -0.00 -0.05 -0.04 -0.04 1.49 1.36 1fryA35 ALA 28 H -0.00 -0.12 0.01 -0.55 8.40 7.74 1fryA35 ALA 28 HA -0.00 -0.03 0.28 -0.75 4.34 3.83 1fryA35 ALA 28 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.29 1fryA35 GLY 29 H -0.00 -0.08 -0.14 -0.55 8.43 7.67 1fryA35 GLY 29 HA2 -0.00 0.22 0.26 -0.51 4.01 3.97 1fryA35 GLY 29 HA3 0.00 0.04 0.11 -0.51 4.01 3.65