============================================================================= 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 -0.410 -3.944 2.408 -99.200 -91.000 TYR 17 0.840 7.083 -2.557 -0.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA6 ARG 1 H 0.00 0.00 0.13 -0.55 8.46 8.04 1fryA6 ARG 1 HA 0.01 -0.04 0.10 -0.75 4.34 3.65 1fryA6 ARG 1 HB3 0.00 0.01 0.16 -0.04 1.80 1.93 1fryA6 ARG 1 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 1fryA6 ARG 1 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 1fryA6 ARG 1 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1fryA6 ARG 1 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 1fryA6 ARG 1 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1fryA6 GLY 2 H 0.00 -0.11 0.11 -0.55 8.43 7.89 1fryA6 GLY 2 HA2 -0.00 0.19 0.52 -0.51 4.01 4.21 1fryA6 GLY 2 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 1fryA6 LEU 3 H -0.00 -0.03 0.16 -0.55 8.37 7.95 1fryA6 LEU 3 HA -0.00 0.22 0.64 -0.75 4.35 4.46 1fryA6 LEU 3 HB3 -0.00 0.08 -0.02 -0.04 1.64 1.65 1fryA6 LEU 3 HG -0.00 0.05 -0.00 -0.04 1.64 1.65 1fryA6 LEU 3 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.91 1fryA6 LEU 3 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 1fryA6 LEU 3 HB2 -0.00 -0.06 0.07 -0.04 1.64 1.61 1fryA6 ARG 4 H -0.01 0.24 0.13 -0.55 8.46 8.28 1fryA6 ARG 4 HA -0.01 -0.04 0.64 -0.75 4.34 4.17 1fryA6 ARG 4 HB3 -0.01 0.08 0.08 -0.04 1.80 1.92 1fryA6 ARG 4 HG3 -0.01 0.05 0.11 -0.04 1.67 1.79 1fryA6 ARG 4 HD3 -0.00 0.04 0.08 -0.04 3.22 3.29 1fryA6 ARG 4 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 1fryA6 ARG 4 HG2 -0.01 -0.05 0.26 -0.04 1.67 1.84 1fryA6 ARG 4 HD2 -0.00 -0.02 0.13 -0.04 3.22 3.28 1fryA6 ARG 5 H -0.02 -0.09 0.26 -0.55 8.46 8.06 1fryA6 ARG 5 HA -0.01 0.12 0.37 -0.75 4.34 4.06 1fryA6 ARG 5 HB3 -0.01 0.26 0.23 -0.04 1.80 2.24 1fryA6 ARG 5 HG3 -0.01 0.05 -0.20 -0.04 1.67 1.47 1fryA6 ARG 5 HD3 -0.00 -0.03 -0.18 -0.04 3.22 2.97 1fryA6 ARG 5 HB2 -0.01 0.04 0.02 -0.04 1.90 1.90 1fryA6 ARG 5 HG2 -0.01 -0.19 -0.41 -0.04 1.67 1.02 1fryA6 ARG 5 HD2 -0.01 -0.03 -0.47 -0.04 3.22 2.67 1fryA6 LEU 6 H -0.01 0.21 0.16 -0.55 8.37 8.18 1fryA6 LEU 6 HA -0.02 0.22 0.47 -0.75 4.35 4.28 1fryA6 LEU 6 HB3 -0.01 0.10 0.13 -0.04 1.64 1.82 1fryA6 LEU 6 HG -0.01 -0.05 0.01 -0.04 1.64 1.55 1fryA6 LEU 6 HD13 -0.00 0.02 0.06 -0.04 0.93 0.96 1fryA6 LEU 6 HD23 -0.00 0.04 0.02 -0.04 0.89 0.91 1fryA6 LEU 6 HB2 -0.01 -0.07 0.08 -0.04 1.64 1.60 1fryA6 GLY 7 H -0.03 -0.13 -0.54 -0.55 8.43 7.18 1fryA6 GLY 7 HA2 -0.05 -0.02 0.25 -0.51 4.01 3.68 1fryA6 GLY 7 HA3 -0.06 0.22 0.35 -0.51 4.01 4.01 1fryA6 ARG 8 H -0.05 -0.06 -0.63 -0.55 8.46 7.17 1fryA6 ARG 8 HA -0.29 0.19 0.78 -0.75 4.34 4.26 1fryA6 ARG 8 HB3 0.09 0.03 0.13 -0.04 1.80 2.00 1fryA6 ARG 8 HG3 -0.03 0.01 -0.04 -0.04 1.67 1.56 1fryA6 ARG 8 HD3 -1.32 -0.09 0.06 -0.04 3.22 1.83 1fryA6 ARG 8 HB2 -0.01 -0.02 -0.05 -0.04 1.90 1.78 1fryA6 ARG 8 HG2 -0.11 0.15 -0.37 -0.04 1.67 1.29 1fryA6 ARG 8 HD2 -0.31 -0.01 0.00 -0.04 3.22 2.86 1fryA6 LYS 9 H -0.04 -0.18 -0.17 -0.55 8.42 7.48 1fryA6 LYS 9 HA 0.01 0.35 0.77 -0.75 4.32 4.70 1fryA6 LYS 9 HB3 -0.01 -0.21 -0.07 -0.04 1.79 1.45 1fryA6 LYS 9 HG3 -0.00 0.02 -0.36 -0.04 1.46 1.08 1fryA6 LYS 9 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.63 1fryA6 LYS 9 HE3 -0.00 0.04 0.02 -0.04 2.99 3.00 1fryA6 LYS 9 HB2 -0.00 -0.06 -0.29 -0.04 1.87 1.48 1fryA6 LYS 9 HG2 -0.00 0.16 -0.47 -0.04 1.46 1.11 1fryA6 LYS 9 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 1fryA6 LYS 9 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 1fryA6 ILE 10 H -0.02 -0.17 0.01 -0.55 8.25 7.52 1fryA6 ILE 10 HA -0.01 0.14 0.37 -0.75 4.18 3.93 1fryA6 ILE 10 HB -0.02 -0.10 0.08 -0.04 1.89 1.80 1fryA6 ILE 10 HG13 -0.02 -0.21 0.08 -0.04 1.21 1.02 1fryA6 ILE 10 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 1fryA6 ILE 10 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 1fryA6 ILE 10 HG12 -0.01 0.11 0.02 -0.04 1.49 1.57 1fryA6 ALA 11 H -0.04 -0.08 -0.25 -0.55 8.40 7.49 1fryA6 ALA 11 HA 0.00 0.19 0.52 -0.75 4.34 4.30 1fryA6 ALA 11 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 1fryA6 HIS 12 H 0.04 0.07 0.06 -0.55 8.41 8.03 1fryA6 HIS 12 HA -0.08 -0.10 0.42 -0.75 4.63 4.11 1fryA6 HIS 12 HB3 -0.11 0.13 -0.04 -0.04 3.20 3.14 1fryA6 HIS 12 HD2 -0.04 0.14 0.03 -0.04 6.97 7.06 1fryA6 HIS 12 HE1 -0.01 0.03 0.02 -0.04 7.75 7.74 1fryA6 HIS 12 HB2 -0.06 -0.03 -0.58 -0.04 3.26 2.55 1fryA6 GLY 13 H -0.14 -0.01 0.13 -0.55 8.43 7.87 1fryA6 GLY 13 HA2 -0.96 0.07 0.37 -0.51 4.01 2.97 1fryA6 GLY 13 HA3 -0.28 0.38 0.74 -0.51 4.01 4.33 1fryA6 VAL 14 H 0.03 -0.13 -0.30 -0.55 8.24 7.29 1fryA6 VAL 14 HA 0.09 -0.10 0.89 -0.75 4.13 4.25 1fryA6 VAL 14 HB 0.02 0.18 -0.24 -0.04 2.12 2.05 1fryA6 VAL 14 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.74 1fryA6 VAL 14 HG23 0.03 0.04 -0.11 -0.04 0.95 0.87 1fryA6 LYS 15 H 0.05 -0.07 0.05 -0.55 8.42 7.89 1fryA6 LYS 15 HA 0.04 0.24 0.42 -0.75 4.32 4.27 1fryA6 LYS 15 HB3 0.05 -0.22 0.14 -0.04 1.79 1.72 1fryA6 LYS 15 HG3 0.05 0.06 -0.23 -0.04 1.46 1.29 1fryA6 LYS 15 HD3 0.02 0.00 0.05 -0.04 1.68 1.70 1fryA6 LYS 15 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 1fryA6 LYS 15 HB2 0.02 0.07 0.09 -0.04 1.87 2.01 1fryA6 LYS 15 HG2 0.02 0.00 -0.00 -0.04 1.46 1.44 1fryA6 LYS 15 HD2 0.03 0.07 0.09 -0.04 1.69 1.83 1fryA6 LYS 15 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1fryA6 LYS 16 H 0.11 -0.38 -0.18 -0.55 8.42 7.42 1fryA6 LYS 16 HA 0.10 0.33 0.85 -0.75 4.32 4.85 1fryA6 LYS 16 HB3 0.11 0.11 0.02 -0.04 1.79 2.00 1fryA6 LYS 16 HG3 0.13 0.13 0.03 -0.04 1.46 1.72 1fryA6 LYS 16 HD3 0.13 -0.24 0.04 -0.04 1.68 1.57 1fryA6 LYS 16 HE3 0.27 0.04 0.01 -0.04 2.99 3.27 1fryA6 LYS 16 HB2 0.21 0.08 -0.06 -0.04 1.87 2.06 1fryA6 LYS 16 HG2 0.11 -0.43 0.13 -0.04 1.46 1.23 1fryA6 LYS 16 HD2 0.10 0.14 -0.55 -0.04 1.69 1.33 1fryA6 LYS 16 HE2 0.08 0.01 0.00 -0.04 2.99 3.05 1fryA6 TYR 17 H 0.26 -0.42 -0.36 -0.55 8.29 7.22 1fryA6 TYR 17 HA 0.00 0.21 0.60 -0.75 4.56 4.61 1fryA6 TYR 17 HB3 0.00 0.10 0.11 -0.04 2.98 3.15 1fryA6 TYR 17 HD2 -0.01 -0.06 -0.11 -0.04 7.15 6.93 1fryA6 TYR 17 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.79 1fryA6 TYR 17 HB2 0.01 -0.55 -0.46 -0.04 3.06 2.01 1fryA6 GLY 18 H 0.17 0.08 -0.04 -0.55 8.43 8.09 1fryA6 GLY 18 HA2 0.06 0.12 0.37 -0.51 4.01 4.05 1fryA6 GLY 18 HA3 0.05 0.24 0.78 -0.51 4.01 4.57 1fryA6 PRO 19 HA 0.04 0.12 0.48 -0.51 4.44 4.57 1fryA6 PRO 19 HB3 0.03 0.05 0.06 -0.04 2.02 2.11 1fryA6 PRO 19 HG3 -0.00 0.08 -0.02 -0.04 2.03 2.04 1fryA6 PRO 19 HD3 0.06 0.42 -0.93 -0.04 3.65 3.16 1fryA6 PRO 19 HB2 0.07 -0.01 0.01 -0.04 2.28 2.30 1fryA6 PRO 19 HG2 0.21 0.02 0.03 -0.04 2.03 2.24 1fryA6 PRO 19 HD2 0.27 -0.01 0.04 -0.04 3.68 3.94 1fryA6 THR 20 H 0.12 0.36 -0.04 -0.55 8.28 8.17 1fryA6 THR 20 HA 0.04 -0.02 0.34 -0.75 4.39 4.00 1fryA6 THR 20 HB 0.05 -0.17 -0.64 -0.04 4.32 3.52 1fryA6 THR 20 HG23 0.01 0.07 -0.05 -0.04 1.22 1.20 1fryA6 VAL 21 H 0.03 0.19 0.51 -0.55 8.24 8.42 1fryA6 VAL 21 HA 0.02 -0.11 0.41 -0.75 4.13 3.69 1fryA6 VAL 21 HB 0.02 -0.01 0.25 -0.04 2.12 2.33 1fryA6 VAL 21 HG13 0.02 0.05 0.14 -0.04 0.97 1.14 1fryA6 VAL 21 HG23 0.01 -0.08 -0.05 -0.04 0.95 0.80 1fryA6 LEU 22 H 0.01 -0.24 0.23 -0.55 8.37 7.83 1fryA6 LEU 22 HA 0.01 0.03 0.41 -0.75 4.35 4.04 1fryA6 LEU 22 HB3 0.00 0.01 0.09 -0.04 1.64 1.71 1fryA6 LEU 22 HG 0.01 -0.08 -0.81 -0.04 1.64 0.72 1fryA6 LEU 22 HD13 0.00 0.01 -0.05 -0.04 0.93 0.86 1fryA6 LEU 22 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 1fryA6 LEU 22 HB2 0.01 0.36 0.57 -0.04 1.64 2.54 1fryA6 ARG 23 H 0.01 0.50 -0.43 -0.55 8.46 7.99 1fryA6 ARG 23 HA 0.01 0.25 0.87 -0.75 4.34 4.71 1fryA6 ARG 23 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 1fryA6 ARG 23 HG3 0.01 0.09 -0.01 -0.04 1.67 1.71 1fryA6 ARG 23 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 1fryA6 ARG 23 HB2 0.01 0.08 -0.03 -0.04 1.90 1.93 1fryA6 ARG 23 HG2 0.01 -0.08 -0.20 -0.04 1.67 1.35 1fryA6 ARG 23 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1fryA6 ILE 24 H 0.01 -0.38 -0.07 -0.55 8.25 7.26 1fryA6 ILE 24 HA 0.01 0.30 0.88 -0.75 4.18 4.62 1fryA6 ILE 24 HB 0.01 0.03 -0.01 -0.04 1.89 1.89 1fryA6 ILE 24 HG13 0.02 -0.43 0.07 -0.04 1.21 0.83 1fryA6 ILE 24 HG23 0.02 0.07 -0.22 -0.04 0.93 0.76 1fryA6 ILE 24 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1fryA6 ILE 24 HG12 0.02 0.18 -0.41 -0.04 1.49 1.24 1fryA6 ILE 25 H 0.01 -0.34 0.19 -0.55 8.25 7.56 1fryA6 ILE 25 HA 0.01 0.39 0.92 -0.75 4.18 4.75 1fryA6 ILE 25 HB 0.01 -0.35 0.14 -0.04 1.89 1.65 1fryA6 ILE 25 HG13 0.01 -0.21 0.23 -0.04 1.21 1.19 1fryA6 ILE 25 HG23 0.01 0.05 0.10 -0.04 0.93 1.05 1fryA6 ILE 25 HD13 0.01 0.05 0.08 -0.04 0.88 0.98 1fryA6 ILE 25 HG12 0.01 0.12 -0.15 -0.04 1.49 1.44 1fryA6 ARG 26 H 0.01 -0.36 -0.01 -0.55 8.46 7.54 1fryA6 ARG 26 HA 0.01 0.06 0.41 -0.75 4.34 4.06 1fryA6 ARG 26 HB3 0.00 0.08 0.15 -0.04 1.80 1.98 1fryA6 ARG 26 HG3 0.01 0.08 -0.47 -0.04 1.67 1.24 1fryA6 ARG 26 HD3 0.01 -0.07 -0.17 -0.04 3.22 2.94 1fryA6 ARG 26 HB2 0.00 0.08 0.00 -0.04 1.90 1.95 1fryA6 ARG 26 HG2 0.01 -0.42 -0.71 -0.04 1.67 0.51 1fryA6 ARG 26 HD2 0.00 0.12 0.07 -0.04 3.22 3.38 1fryA6 ILE 27 H 0.01 -0.39 -0.91 -0.55 8.25 6.40 1fryA6 ILE 27 HA 0.00 0.30 0.95 -0.75 4.18 4.67 1fryA6 ILE 27 HB 0.01 -0.18 0.10 -0.04 1.89 1.77 1fryA6 ILE 27 HG13 0.00 0.11 -0.38 -0.04 1.21 0.90 1fryA6 ILE 27 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.81 1fryA6 ILE 27 HD13 0.00 -0.10 0.09 -0.04 0.88 0.83 1fryA6 ILE 27 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 1fryA6 ALA 28 H 0.01 -0.04 0.08 -0.55 8.40 7.89 1fryA6 ALA 28 HA 0.01 0.01 0.31 -0.75 4.34 3.91 1fryA6 ALA 28 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1fryA6 GLY 29 H 0.01 -0.01 -0.30 -0.55 8.43 7.58 1fryA6 GLY 29 HA2 0.00 0.17 0.12 -0.51 4.01 3.79 1fryA6 GLY 29 HA3 0.00 0.03 0.11 -0.51 4.01 3.64