============================================================================= 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 -2.036 -4.145 0.800 -99.200 -91.000 TYR 17 0.840 5.423 -2.587 -2.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA28 ARG 1 H 0.00 0.00 0.03 -0.55 8.46 7.94 1fryA28 ARG 1 HA 0.00 -0.04 0.12 -0.75 4.34 3.66 1fryA28 ARG 1 HB3 0.00 -0.00 0.15 -0.04 1.80 1.91 1fryA28 ARG 1 HG3 0.00 0.01 0.02 -0.04 1.67 1.67 1fryA28 ARG 1 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1fryA28 ARG 1 HB2 0.00 0.02 0.02 -0.04 1.90 1.90 1fryA28 ARG 1 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 1fryA28 ARG 1 HD2 0.00 0.01 0.02 -0.04 3.22 3.22 1fryA28 GLY 2 H 0.00 0.06 -0.05 -0.55 8.43 7.90 1fryA28 GLY 2 HA2 0.01 -0.22 0.28 -0.51 4.01 3.56 1fryA28 GLY 2 HA3 0.01 0.30 0.74 -0.51 4.01 4.54 1fryA28 LEU 3 H 0.00 -0.09 0.12 -0.55 8.37 7.85 1fryA28 LEU 3 HA 0.00 0.34 0.86 -0.75 4.35 4.80 1fryA28 LEU 3 HB3 0.00 0.07 0.15 -0.04 1.64 1.82 1fryA28 LEU 3 HG 0.00 -0.04 -0.08 -0.04 1.64 1.48 1fryA28 LEU 3 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1fryA28 LEU 3 HD23 0.00 0.04 0.01 -0.04 0.89 0.90 1fryA28 LEU 3 HB2 0.00 -0.10 0.20 -0.04 1.64 1.70 1fryA28 ARG 4 H 0.00 0.11 0.05 -0.55 8.46 8.07 1fryA28 ARG 4 HA 0.00 0.27 0.64 -0.75 4.34 4.50 1fryA28 ARG 4 HB3 0.00 0.14 -0.07 -0.04 1.80 1.84 1fryA28 ARG 4 HG3 0.00 -0.13 0.03 -0.04 1.67 1.53 1fryA28 ARG 4 HD3 -0.00 0.05 0.05 -0.04 3.22 3.28 1fryA28 ARG 4 HB2 -0.00 0.07 0.17 -0.04 1.90 2.10 1fryA28 ARG 4 HG2 0.00 0.05 -0.05 -0.04 1.67 1.63 1fryA28 ARG 4 HD2 -0.00 -0.01 0.08 -0.04 3.22 3.25 1fryA28 ARG 5 H 0.00 -0.22 0.03 -0.55 8.46 7.72 1fryA28 ARG 5 HA -0.00 0.07 0.29 -0.75 4.34 3.95 1fryA28 ARG 5 HB3 -0.00 0.04 -0.03 -0.04 1.80 1.77 1fryA28 ARG 5 HG3 -0.00 0.04 0.15 -0.04 1.67 1.81 1fryA28 ARG 5 HD3 -0.00 -0.08 0.08 -0.04 3.22 3.18 1fryA28 ARG 5 HB2 -0.00 -0.02 -0.38 -0.04 1.90 1.45 1fryA28 ARG 5 HG2 -0.00 0.02 0.20 -0.04 1.67 1.85 1fryA28 ARG 5 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 1fryA28 LEU 6 H 0.00 -0.09 0.16 -0.55 8.37 7.89 1fryA28 LEU 6 HA 0.00 0.26 0.46 -0.75 4.35 4.31 1fryA28 LEU 6 HB3 0.00 0.18 0.09 -0.04 1.64 1.87 1fryA28 LEU 6 HG 0.00 -0.04 0.06 -0.04 1.64 1.62 1fryA28 LEU 6 HD13 0.00 -0.03 0.07 -0.04 0.93 0.93 1fryA28 LEU 6 HD23 0.00 0.06 0.03 -0.04 0.89 0.94 1fryA28 LEU 6 HB2 0.00 -0.37 0.17 -0.04 1.64 1.41 1fryA28 GLY 7 H 0.01 -0.35 -0.34 -0.55 8.43 7.20 1fryA28 GLY 7 HA2 0.01 0.09 0.28 -0.51 4.01 3.88 1fryA28 GLY 7 HA3 0.01 0.30 0.57 -0.51 4.01 4.38 1fryA28 ARG 8 H 0.01 -0.16 -0.01 -0.55 8.46 7.75 1fryA28 ARG 8 HA 0.02 0.31 0.58 -0.75 4.34 4.50 1fryA28 ARG 8 HB3 0.01 0.20 -0.21 -0.04 1.80 1.76 1fryA28 ARG 8 HG3 0.02 0.02 0.14 -0.04 1.67 1.81 1fryA28 ARG 8 HD3 0.01 0.11 0.03 -0.04 3.22 3.32 1fryA28 ARG 8 HB2 0.01 -0.16 -0.02 -0.04 1.90 1.69 1fryA28 ARG 8 HG2 0.01 0.08 0.06 -0.04 1.67 1.78 1fryA28 ARG 8 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 1fryA28 LYS 9 H 0.01 -0.34 -0.63 -0.55 8.42 6.90 1fryA28 LYS 9 HA 0.00 0.32 0.76 -0.75 4.32 4.64 1fryA28 LYS 9 HB3 -0.00 -0.15 -0.38 -0.04 1.79 1.21 1fryA28 LYS 9 HG3 -0.01 0.05 -0.17 -0.04 1.46 1.29 1fryA28 LYS 9 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.64 1fryA28 LYS 9 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 1fryA28 LYS 9 HB2 0.00 -0.03 -0.29 -0.04 1.87 1.52 1fryA28 LYS 9 HG2 -0.01 0.08 -0.21 -0.04 1.46 1.28 1fryA28 LYS 9 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1fryA28 LYS 9 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 1fryA28 ILE 10 H 0.00 -0.21 -0.09 -0.55 8.25 7.40 1fryA28 ILE 10 HA -0.01 0.09 0.34 -0.75 4.18 3.84 1fryA28 ILE 10 HB 0.00 0.00 0.09 -0.04 1.89 1.94 1fryA28 ILE 10 HG13 -0.00 -0.28 0.04 -0.04 1.21 0.93 1fryA28 ILE 10 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.83 1fryA28 ILE 10 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 1fryA28 ILE 10 HG12 -0.00 0.06 0.05 -0.04 1.49 1.56 1fryA28 ALA 11 H 0.01 0.35 -0.16 -0.55 8.40 8.05 1fryA28 ALA 11 HA -0.06 0.18 0.39 -0.75 4.34 4.09 1fryA28 ALA 11 HB3 -0.01 -0.04 -0.02 -0.04 1.41 1.30 1fryA28 HIS 12 H -0.04 -0.14 0.20 -0.55 8.41 7.89 1fryA28 HIS 12 HA -0.01 0.25 0.74 -0.75 4.63 4.85 1fryA28 HIS 12 HB3 -0.03 0.08 -0.29 -0.04 3.20 2.92 1fryA28 HIS 12 HD2 -0.03 0.06 -0.04 -0.04 6.97 6.92 1fryA28 HIS 12 HE1 -0.13 0.02 -0.00 -0.04 7.75 7.59 1fryA28 HIS 12 HB2 -0.02 0.08 0.07 -0.04 3.26 3.36 1fryA28 GLY 13 H 0.09 0.11 0.22 -0.55 8.43 8.31 1fryA28 GLY 13 HA2 0.16 0.23 0.59 -0.51 4.01 4.48 1fryA28 GLY 13 HA3 -0.03 0.16 0.36 -0.51 4.01 3.98 1fryA28 VAL 14 H 0.04 0.01 -0.12 -0.55 8.24 7.62 1fryA28 VAL 14 HA 0.10 0.05 0.48 -0.75 4.13 4.01 1fryA28 VAL 14 HB 0.01 0.00 0.08 -0.04 2.12 2.17 1fryA28 VAL 14 HG13 0.03 0.03 -0.25 -0.04 0.97 0.74 1fryA28 VAL 14 HG23 0.04 0.05 -0.00 -0.04 0.95 0.99 1fryA28 LYS 15 H 0.08 0.15 -0.47 -0.55 8.42 7.62 1fryA28 LYS 15 HA 0.05 0.09 0.31 -0.75 4.32 4.02 1fryA28 LYS 15 HB3 0.04 0.10 -0.03 -0.04 1.79 1.85 1fryA28 LYS 15 HG3 0.03 -0.01 0.04 -0.04 1.46 1.47 1fryA28 LYS 15 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1fryA28 LYS 15 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1fryA28 LYS 15 HB2 0.04 -0.03 0.01 -0.04 1.87 1.85 1fryA28 LYS 15 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1fryA28 LYS 15 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1fryA28 LYS 15 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1fryA28 LYS 16 H 0.13 0.04 -0.63 -0.55 8.42 7.41 1fryA28 LYS 16 HA 0.07 0.22 0.87 -0.75 4.32 4.73 1fryA28 LYS 16 HB3 0.08 0.02 0.02 -0.04 1.79 1.87 1fryA28 LYS 16 HG3 0.09 -0.00 0.05 -0.04 1.46 1.55 1fryA28 LYS 16 HD3 0.07 -0.07 0.04 -0.04 1.68 1.68 1fryA28 LYS 16 HE3 -0.08 -0.06 -0.01 -0.04 2.99 2.79 1fryA28 LYS 16 HB2 0.20 0.02 -0.02 -0.04 1.87 2.02 1fryA28 LYS 16 HG2 0.18 0.10 0.22 -0.04 1.46 1.92 1fryA28 LYS 16 HD2 0.05 0.02 -0.38 -0.04 1.69 1.34 1fryA28 LYS 16 HE2 -0.05 0.12 0.05 -0.04 2.99 3.07 1fryA28 TYR 17 H 0.33 0.99 0.33 -0.55 8.29 9.39 1fryA28 TYR 17 HA 0.02 0.15 0.58 -0.75 4.56 4.55 1fryA28 TYR 17 HB3 0.02 -0.02 -0.14 -0.04 2.98 2.79 1fryA28 TYR 17 HD2 0.02 -0.03 -0.06 -0.04 7.15 7.05 1fryA28 TYR 17 HE2 0.02 0.01 -0.02 -0.04 6.85 6.83 1fryA28 TYR 17 HB2 0.03 0.01 -0.03 -0.04 3.06 3.03 1fryA28 GLY 18 H 0.15 0.01 0.24 -0.55 8.43 8.28 1fryA28 GLY 18 HA2 0.07 -0.08 0.28 -0.51 4.01 3.76 1fryA28 GLY 18 HA3 0.06 0.08 0.30 -0.51 4.01 3.94 1fryA28 PRO 19 HA 0.02 0.04 0.49 -0.51 4.44 4.47 1fryA28 PRO 19 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 1fryA28 PRO 19 HG3 0.04 0.24 -0.05 -0.04 2.03 2.22 1fryA28 PRO 19 HD3 0.06 0.43 -0.11 -0.04 3.65 3.99 1fryA28 PRO 19 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 1fryA28 PRO 19 HG2 0.04 0.11 -0.10 -0.04 2.03 2.04 1fryA28 PRO 19 HD2 0.09 -0.21 -1.53 -0.04 3.68 1.99 1fryA28 THR 20 H 0.02 0.25 -0.44 -0.55 8.28 7.56 1fryA28 THR 20 HA -0.03 0.05 0.63 -0.75 4.39 4.29 1fryA28 THR 20 HB -0.05 0.27 0.25 -0.04 4.32 4.75 1fryA28 THR 20 HG23 -0.23 -0.00 0.18 -0.04 1.22 1.12 1fryA28 VAL 21 H -0.01 0.44 -0.53 -0.55 8.24 7.59 1fryA28 VAL 21 HA -0.00 -0.01 0.28 -0.75 4.13 3.64 1fryA28 VAL 21 HB 0.00 -0.28 0.21 -0.04 2.12 2.02 1fryA28 VAL 21 HG13 0.01 0.15 0.07 -0.04 0.97 1.16 1fryA28 VAL 21 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 1fryA28 LEU 22 H -0.01 -0.16 0.21 -0.55 8.37 7.87 1fryA28 LEU 22 HA -0.01 0.04 0.42 -0.75 4.35 4.05 1fryA28 LEU 22 HB3 -0.03 0.09 0.51 -0.04 1.64 2.17 1fryA28 LEU 22 HG -0.01 -0.02 -0.03 -0.04 1.64 1.54 1fryA28 LEU 22 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 1fryA28 LEU 22 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1fryA28 LEU 22 HB2 -0.02 0.05 -0.35 -0.04 1.64 1.29 1fryA28 ARG 23 H -0.04 0.56 -0.08 -0.55 8.46 8.34 1fryA28 ARG 23 HA -0.01 0.15 0.51 -0.75 4.34 4.23 1fryA28 ARG 23 HB3 -0.05 0.01 0.10 -0.04 1.80 1.82 1fryA28 ARG 23 HG3 -0.19 -0.04 -0.02 -0.04 1.67 1.38 1fryA28 ARG 23 HD3 -0.12 0.44 0.13 -0.04 3.22 3.64 1fryA28 ARG 23 HB2 -0.04 0.00 0.16 -0.04 1.90 1.98 1fryA28 ARG 23 HG2 -0.10 0.02 -0.14 -0.04 1.67 1.40 1fryA28 ARG 23 HD2 -0.07 -0.10 0.10 -0.04 3.22 3.10 1fryA28 ILE 24 H -0.01 -0.39 -0.70 -0.55 8.25 6.60 1fryA28 ILE 24 HA 0.04 0.27 0.81 -0.75 4.18 4.55 1fryA28 ILE 24 HB 0.07 -0.00 -0.12 -0.04 1.89 1.79 1fryA28 ILE 24 HG13 0.01 -0.56 0.02 -0.04 1.21 0.64 1fryA28 ILE 24 HG23 0.15 -0.00 -0.23 -0.04 0.93 0.81 1fryA28 ILE 24 HD13 0.06 -0.01 -0.40 -0.04 0.88 0.48 1fryA28 ILE 24 HG12 -0.01 0.33 -0.24 -0.04 1.49 1.53 1fryA28 ILE 25 H 0.01 -0.31 0.09 -0.55 8.25 7.49 1fryA28 ILE 25 HA 0.01 0.37 0.92 -0.75 4.18 4.73 1fryA28 ILE 25 HB 0.01 -0.37 0.16 -0.04 1.89 1.64 1fryA28 ILE 25 HG13 0.01 -0.18 0.14 -0.04 1.21 1.14 1fryA28 ILE 25 HG23 0.01 0.04 0.10 -0.04 0.93 1.04 1fryA28 ILE 25 HD13 0.01 0.08 0.06 -0.04 0.88 1.00 1fryA28 ILE 25 HG12 0.02 0.12 -0.19 -0.04 1.49 1.40 1fryA28 ARG 26 H -0.00 -0.32 0.14 -0.55 8.46 7.73 1fryA28 ARG 26 HA -0.00 -0.04 0.50 -0.75 4.34 4.05 1fryA28 ARG 26 HB3 -0.00 -0.02 0.15 -0.04 1.80 1.89 1fryA28 ARG 26 HG3 0.00 0.03 -0.41 -0.04 1.67 1.26 1fryA28 ARG 26 HD3 0.00 -0.07 -0.07 -0.04 3.22 3.04 1fryA28 ARG 26 HB2 0.00 0.05 0.05 -0.04 1.90 1.96 1fryA28 ARG 26 HG2 0.00 -0.33 -0.54 -0.04 1.67 0.76 1fryA28 ARG 26 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 1fryA28 ILE 27 H 0.00 -0.42 -0.93 -0.55 8.25 6.36 1fryA28 ILE 27 HA 0.00 0.29 0.95 -0.75 4.18 4.66 1fryA28 ILE 27 HB 0.00 -0.20 0.09 -0.04 1.89 1.74 1fryA28 ILE 27 HG13 0.00 0.10 -0.40 -0.04 1.21 0.87 1fryA28 ILE 27 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 1fryA28 ILE 27 HD13 0.00 -0.10 0.09 -0.04 0.88 0.83 1fryA28 ILE 27 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 1fryA28 ALA 28 H 0.00 -0.08 0.07 -0.55 8.40 7.85 1fryA28 ALA 28 HA 0.00 0.01 0.31 -0.75 4.34 3.91 1fryA28 ALA 28 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.40 1fryA28 GLY 29 H 0.00 -0.02 -0.25 -0.55 8.43 7.61 1fryA28 GLY 29 HA2 0.00 0.20 0.23 -0.51 4.01 3.93 1fryA28 GLY 29 HA3 0.00 0.03 0.10 -0.51 4.01 3.64