============================================================================= 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 -0.416 -3.405 1.949 -99.200 -91.000 TYR 17 0.840 7.019 -2.401 -0.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA17 ARG 1 H -0.00 0.00 0.06 -0.55 8.46 7.97 1fryA17 ARG 1 HA -0.00 -0.04 0.21 -0.75 4.34 3.76 1fryA17 ARG 1 HB3 -0.00 0.00 -0.10 -0.04 1.80 1.66 1fryA17 ARG 1 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 1fryA17 ARG 1 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 1fryA17 ARG 1 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.87 1fryA17 ARG 1 HG2 -0.00 0.00 0.05 -0.04 1.67 1.68 1fryA17 ARG 1 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1fryA17 GLY 2 H -0.00 -0.01 0.01 -0.55 8.43 7.89 1fryA17 GLY 2 HA2 0.00 0.18 0.63 -0.51 4.01 4.31 1fryA17 GLY 2 HA3 0.00 0.01 0.39 -0.51 4.01 3.90 1fryA17 LEU 3 H 0.01 0.29 0.16 -0.55 8.37 8.28 1fryA17 LEU 3 HA 0.00 0.12 0.68 -0.75 4.35 4.40 1fryA17 LEU 3 HB3 0.01 -0.06 -0.01 -0.04 1.64 1.54 1fryA17 LEU 3 HG 0.00 0.16 0.11 -0.04 1.64 1.87 1fryA17 LEU 3 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.67 1fryA17 LEU 3 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1fryA17 LEU 3 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.55 1fryA17 ARG 4 H 0.00 0.12 0.11 -0.55 8.46 8.14 1fryA17 ARG 4 HA -0.00 0.06 0.33 -0.75 4.34 3.97 1fryA17 ARG 4 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 1fryA17 ARG 4 HG3 -0.01 0.03 0.17 -0.04 1.67 1.82 1fryA17 ARG 4 HD3 -0.00 0.05 0.03 -0.04 3.22 3.26 1fryA17 ARG 4 HB2 -0.00 0.06 -0.11 -0.04 1.90 1.81 1fryA17 ARG 4 HG2 -0.01 -0.21 0.13 -0.04 1.67 1.54 1fryA17 ARG 4 HD2 -0.00 0.07 0.07 -0.04 3.22 3.31 1fryA17 ARG 5 H -0.01 -0.18 0.16 -0.55 8.46 7.87 1fryA17 ARG 5 HA -0.01 0.16 0.35 -0.75 4.34 4.09 1fryA17 ARG 5 HB3 -0.01 0.22 0.12 -0.04 1.80 2.10 1fryA17 ARG 5 HG3 -0.01 -0.04 -0.09 -0.04 1.67 1.49 1fryA17 ARG 5 HD3 -0.00 0.02 -0.14 -0.04 3.22 3.06 1fryA17 ARG 5 HB2 -0.01 0.01 -0.04 -0.04 1.90 1.83 1fryA17 ARG 5 HG2 -0.01 -0.20 -0.58 -0.04 1.67 0.85 1fryA17 ARG 5 HD2 -0.01 0.05 -0.09 -0.04 3.22 3.13 1fryA17 LEU 6 H -0.01 0.02 0.16 -0.55 8.37 7.99 1fryA17 LEU 6 HA -0.02 0.18 0.58 -0.75 4.35 4.34 1fryA17 LEU 6 HB3 -0.02 0.10 0.05 -0.04 1.64 1.73 1fryA17 LEU 6 HG -0.01 -0.06 0.00 -0.04 1.64 1.52 1fryA17 LEU 6 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 1fryA17 LEU 6 HD23 -0.01 0.03 0.01 -0.04 0.89 0.88 1fryA17 LEU 6 HB2 -0.01 -0.09 0.18 -0.04 1.64 1.67 1fryA17 GLY 7 H -0.02 -0.06 0.04 -0.55 8.43 7.85 1fryA17 GLY 7 HA2 -0.04 0.10 0.31 -0.51 4.01 3.87 1fryA17 GLY 7 HA3 -0.04 -0.01 0.32 -0.51 4.01 3.77 1fryA17 ARG 8 H -0.07 0.11 -0.18 -0.55 8.46 7.77 1fryA17 ARG 8 HA -0.20 0.20 0.85 -0.75 4.34 4.43 1fryA17 ARG 8 HB3 -1.20 -0.04 0.04 -0.04 1.80 0.56 1fryA17 ARG 8 HG3 -0.15 0.01 -0.11 -0.04 1.67 1.37 1fryA17 ARG 8 HD3 -0.52 -0.08 -0.00 -0.04 3.22 2.57 1fryA17 ARG 8 HB2 -0.32 0.02 0.12 -0.04 1.90 1.68 1fryA17 ARG 8 HG2 -0.15 0.05 -0.76 -0.04 1.67 0.76 1fryA17 ARG 8 HD2 -0.12 0.02 -0.04 -0.04 3.22 3.04 1fryA17 LYS 9 H -0.07 0.13 -0.17 -0.55 8.42 7.76 1fryA17 LYS 9 HA 0.01 0.24 0.82 -0.75 4.32 4.64 1fryA17 LYS 9 HB3 -0.02 0.19 0.13 -0.04 1.79 2.06 1fryA17 LYS 9 HG3 0.00 0.06 -0.00 -0.04 1.46 1.48 1fryA17 LYS 9 HD3 0.00 -0.06 0.02 -0.04 1.68 1.59 1fryA17 LYS 9 HE3 0.02 0.04 0.06 -0.04 2.99 3.07 1fryA17 LYS 9 HB2 -0.01 -0.08 -0.24 -0.04 1.87 1.50 1fryA17 LYS 9 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1fryA17 LYS 9 HD2 0.00 0.24 -0.10 -0.04 1.69 1.80 1fryA17 LYS 9 HE2 0.01 -0.13 0.07 -0.04 2.99 2.90 1fryA17 ILE 10 H -0.03 0.14 0.13 -0.55 8.25 7.95 1fryA17 ILE 10 HA -0.01 0.09 0.44 -0.75 4.18 3.95 1fryA17 ILE 10 HB -0.02 -0.08 0.18 -0.04 1.89 1.92 1fryA17 ILE 10 HG13 -0.02 0.12 0.19 -0.04 1.21 1.46 1fryA17 ILE 10 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1fryA17 ILE 10 HD13 -0.01 -0.00 0.06 -0.04 0.88 0.88 1fryA17 ILE 10 HG12 -0.01 -0.00 0.07 -0.04 1.49 1.51 1fryA17 ALA 11 H -0.03 -0.02 -0.10 -0.55 8.40 7.70 1fryA17 ALA 11 HA 0.01 0.15 0.38 -0.75 4.34 4.12 1fryA17 ALA 11 HB3 -0.01 -0.03 0.13 -0.04 1.41 1.47 1fryA17 HIS 12 H 0.08 0.02 0.04 -0.55 8.41 8.01 1fryA17 HIS 12 HA 0.01 -0.13 0.40 -0.75 4.63 4.15 1fryA17 HIS 12 HB3 -0.07 0.10 -0.03 -0.04 3.20 3.17 1fryA17 HIS 12 HD2 -0.01 0.16 0.01 -0.04 6.97 7.09 1fryA17 HIS 12 HE1 0.03 0.01 -0.00 -0.04 7.75 7.75 1fryA17 HIS 12 HB2 -0.03 0.06 -0.60 -0.04 3.26 2.65 1fryA17 GLY 13 H 0.09 -0.05 0.12 -0.55 8.43 8.04 1fryA17 GLY 13 HA2 -0.85 0.03 0.35 -0.51 4.01 3.04 1fryA17 GLY 13 HA3 -0.32 0.37 0.75 -0.51 4.01 4.30 1fryA17 VAL 14 H 0.08 -0.20 -0.30 -0.55 8.24 7.27 1fryA17 VAL 14 HA 0.08 -0.05 0.63 -0.75 4.13 4.04 1fryA17 VAL 14 HB 0.02 0.42 -0.42 -0.04 2.12 2.10 1fryA17 VAL 14 HG13 0.03 -0.03 -0.23 -0.04 0.97 0.70 1fryA17 VAL 14 HG23 0.03 0.06 -0.27 -0.04 0.95 0.73 1fryA17 LYS 15 H 0.08 -0.06 0.02 -0.55 8.42 7.91 1fryA17 LYS 15 HA 0.05 0.25 0.43 -0.75 4.32 4.29 1fryA17 LYS 15 HB3 0.07 -0.24 0.14 -0.04 1.79 1.72 1fryA17 LYS 15 HG3 0.04 0.10 -0.01 -0.04 1.46 1.56 1fryA17 LYS 15 HD3 0.02 0.05 0.03 -0.04 1.68 1.73 1fryA17 LYS 15 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1fryA17 LYS 15 HB2 0.03 0.09 0.08 -0.04 1.87 2.03 1fryA17 LYS 15 HG2 0.06 -0.03 -0.12 -0.04 1.46 1.32 1fryA17 LYS 15 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 1fryA17 LYS 15 HE2 0.00 -0.14 0.05 -0.04 2.99 2.86 1fryA17 LYS 16 H 0.17 -0.37 -0.16 -0.55 8.42 7.50 1fryA17 LYS 16 HA 0.07 0.33 0.84 -0.75 4.32 4.80 1fryA17 LYS 16 HB3 0.11 0.10 0.02 -0.04 1.79 1.98 1fryA17 LYS 16 HG3 0.25 0.13 0.03 -0.04 1.46 1.82 1fryA17 LYS 16 HD3 0.18 -0.25 0.04 -0.04 1.68 1.60 1fryA17 LYS 16 HE3 0.38 0.05 0.00 -0.04 2.99 3.38 1fryA17 LYS 16 HB2 0.16 0.08 -0.07 -0.04 1.87 1.99 1fryA17 LYS 16 HG2 0.26 -0.42 0.14 -0.04 1.46 1.40 1fryA17 LYS 16 HD2 0.12 0.16 -0.49 -0.04 1.69 1.44 1fryA17 LYS 16 HE2 0.10 -0.02 0.01 -0.04 2.99 3.03 1fryA17 TYR 17 H 0.32 -0.40 -0.34 -0.55 8.29 7.32 1fryA17 TYR 17 HA 0.00 0.19 0.57 -0.75 4.56 4.57 1fryA17 TYR 17 HB3 0.00 0.14 0.02 -0.04 2.98 3.09 1fryA17 TYR 17 HD2 -0.01 -0.13 -0.01 -0.04 7.15 6.96 1fryA17 TYR 17 HE2 -0.05 0.02 -0.01 -0.04 6.85 6.77 1fryA17 TYR 17 HB2 0.01 -0.55 -0.52 -0.04 3.06 1.96 1fryA17 GLY 18 H 0.17 0.04 -0.32 -0.55 8.43 7.77 1fryA17 GLY 18 HA2 0.06 0.16 0.30 -0.51 4.01 4.03 1fryA17 GLY 18 HA3 0.06 0.19 0.76 -0.51 4.01 4.51 1fryA17 PRO 19 HA 0.04 0.09 0.52 -0.51 4.44 4.58 1fryA17 PRO 19 HB3 0.06 0.04 0.06 -0.04 2.02 2.13 1fryA17 PRO 19 HG3 0.14 0.08 0.00 -0.04 2.03 2.20 1fryA17 PRO 19 HD3 0.12 0.32 -0.72 -0.04 3.65 3.33 1fryA17 PRO 19 HB2 0.06 -0.00 0.10 -0.04 2.28 2.40 1fryA17 PRO 19 HG2 0.25 -0.02 0.12 -0.04 2.03 2.33 1fryA17 PRO 19 HD2 0.27 0.01 -0.03 -0.04 3.68 3.89 1fryA17 THR 20 H 0.04 0.11 0.13 -0.55 8.28 8.01 1fryA17 THR 20 HA -0.02 -0.06 0.35 -0.75 4.39 3.91 1fryA17 THR 20 HB -0.13 0.03 0.26 -0.04 4.32 4.45 1fryA17 THR 20 HG23 -0.05 0.08 -0.15 -0.04 1.22 1.05 1fryA17 VAL 21 H 0.00 -0.08 0.14 -0.55 8.24 7.75 1fryA17 VAL 21 HA 0.01 0.04 0.47 -0.75 4.13 3.90 1fryA17 VAL 21 HB 0.00 -0.16 0.20 -0.04 2.12 2.12 1fryA17 VAL 21 HG13 -0.00 0.05 0.05 -0.04 0.97 1.03 1fryA17 VAL 21 HG23 0.00 -0.05 -0.19 -0.04 0.95 0.67 1fryA17 LEU 22 H 0.01 -0.26 0.18 -0.55 8.37 7.75 1fryA17 LEU 22 HA 0.00 0.01 0.47 -0.75 4.35 4.08 1fryA17 LEU 22 HB3 0.01 -0.10 -0.10 -0.04 1.64 1.41 1fryA17 LEU 22 HG 0.01 0.19 -0.02 -0.04 1.64 1.78 1fryA17 LEU 22 HD13 0.01 -0.06 -0.35 -0.04 0.93 0.48 1fryA17 LEU 22 HD23 -0.00 -0.08 0.06 -0.04 0.89 0.83 1fryA17 LEU 22 HB2 0.00 0.52 0.32 -0.04 1.64 2.44 1fryA17 ARG 23 H 0.00 0.21 0.13 -0.55 8.46 8.25 1fryA17 ARG 23 HA 0.00 0.06 0.30 -0.75 4.34 3.94 1fryA17 ARG 23 HB3 0.00 0.04 0.18 -0.04 1.80 1.99 1fryA17 ARG 23 HG3 -0.00 0.01 -0.05 -0.04 1.67 1.58 1fryA17 ARG 23 HD3 -0.00 0.01 0.03 -0.04 3.22 3.21 1fryA17 ARG 23 HB2 0.00 0.11 -0.29 -0.04 1.90 1.68 1fryA17 ARG 23 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 1fryA17 ARG 23 HD2 0.00 0.02 0.07 -0.04 3.22 3.27 1fryA17 ILE 24 H 0.01 -0.51 -0.94 -0.55 8.25 6.26 1fryA17 ILE 24 HA 0.01 0.27 0.92 -0.75 4.18 4.63 1fryA17 ILE 24 HB 0.01 0.03 0.02 -0.04 1.89 1.91 1fryA17 ILE 24 HG13 0.01 -0.57 0.20 -0.04 1.21 0.80 1fryA17 ILE 24 HG23 0.01 0.09 -0.09 -0.04 0.93 0.91 1fryA17 ILE 24 HD13 0.02 0.06 -0.02 -0.04 0.88 0.90 1fryA17 ILE 24 HG12 0.01 0.31 0.10 -0.04 1.49 1.88 1fryA17 ILE 25 H 0.01 -0.33 0.17 -0.55 8.25 7.55 1fryA17 ILE 25 HA 0.01 0.38 0.98 -0.75 4.18 4.79 1fryA17 ILE 25 HB 0.01 -0.31 0.14 -0.04 1.89 1.68 1fryA17 ILE 25 HG13 0.01 -0.12 0.22 -0.04 1.21 1.28 1fryA17 ILE 25 HG23 0.01 0.03 0.10 -0.04 0.93 1.03 1fryA17 ILE 25 HD13 0.01 0.07 0.07 -0.04 0.88 0.99 1fryA17 ILE 25 HG12 0.01 0.02 -0.17 -0.04 1.49 1.32 1fryA17 ARG 26 H 0.00 -0.19 0.12 -0.55 8.46 7.85 1fryA17 ARG 26 HA 0.00 0.06 0.24 -0.75 4.34 3.89 1fryA17 ARG 26 HB3 0.00 0.03 0.09 -0.04 1.80 1.88 1fryA17 ARG 26 HG3 0.00 0.23 -0.64 -0.04 1.67 1.22 1fryA17 ARG 26 HD3 0.00 -0.15 0.02 -0.04 3.22 3.05 1fryA17 ARG 26 HB2 0.00 0.16 0.04 -0.04 1.90 2.06 1fryA17 ARG 26 HG2 0.00 -0.39 -0.36 -0.04 1.67 0.88 1fryA17 ARG 26 HD2 0.00 0.10 -0.07 -0.04 3.22 3.21 1fryA17 ILE 27 H 0.00 -0.36 -1.01 -0.55 8.25 6.33 1fryA17 ILE 27 HA 0.00 0.27 0.93 -0.75 4.18 4.63 1fryA17 ILE 27 HB 0.00 -0.21 0.08 -0.04 1.89 1.71 1fryA17 ILE 27 HG13 0.00 0.06 -0.42 -0.04 1.21 0.81 1fryA17 ILE 27 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1fryA17 ILE 27 HD13 0.00 -0.10 0.07 -0.04 0.88 0.81 1fryA17 ILE 27 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 1fryA17 ALA 28 H 0.00 -0.10 0.07 -0.55 8.40 7.83 1fryA17 ALA 28 HA 0.00 -0.04 0.31 -0.75 4.34 3.86 1fryA17 ALA 28 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 1fryA17 GLY 29 H 0.00 -0.06 -0.05 -0.55 8.43 7.78 1fryA17 GLY 29 HA2 0.00 0.14 0.09 -0.51 4.01 3.73 1fryA17 GLY 29 HA3 0.00 0.05 0.15 -0.51 4.01 3.71