============================================================================= 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 1.568 -2.709 -0.465 -99.200 -91.000 TYR 17 0.840 9.767 -1.826 -0.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA10 ARG 1 H 0.00 0.00 0.06 -0.55 8.46 7.97 1fryA10 ARG 1 HA 0.00 -0.05 0.13 -0.75 4.34 3.67 1fryA10 ARG 1 HB3 0.00 -0.04 -0.03 -0.04 1.80 1.69 1fryA10 ARG 1 HG3 0.00 0.02 0.05 -0.04 1.67 1.71 1fryA10 ARG 1 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1fryA10 ARG 1 HB2 0.00 0.01 0.01 -0.04 1.90 1.89 1fryA10 ARG 1 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 1fryA10 ARG 1 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1fryA10 GLY 2 H 0.00 0.03 0.08 -0.55 8.43 8.00 1fryA10 GLY 2 HA2 0.00 -0.01 0.28 -0.51 4.01 3.78 1fryA10 GLY 2 HA3 0.01 0.24 0.83 -0.51 4.01 4.58 1fryA10 LEU 3 H 0.01 0.16 0.03 -0.55 8.37 8.02 1fryA10 LEU 3 HA 0.01 -0.04 0.52 -0.75 4.35 4.09 1fryA10 LEU 3 HB3 0.01 0.10 -0.49 -0.04 1.64 1.21 1fryA10 LEU 3 HG 0.01 0.04 -0.06 -0.04 1.64 1.59 1fryA10 LEU 3 HD13 0.01 0.03 -0.53 -0.04 0.93 0.39 1fryA10 LEU 3 HD23 0.01 0.04 -0.09 -0.04 0.89 0.81 1fryA10 LEU 3 HB2 0.01 0.01 0.04 -0.04 1.64 1.66 1fryA10 ARG 4 H 0.01 0.03 0.08 -0.55 8.46 8.03 1fryA10 ARG 4 HA 0.00 0.13 0.37 -0.75 4.34 4.09 1fryA10 ARG 4 HB3 0.01 -0.10 0.16 -0.04 1.80 1.82 1fryA10 ARG 4 HG3 0.00 0.08 0.04 -0.04 1.67 1.76 1fryA10 ARG 4 HD3 0.00 -0.09 0.04 -0.04 3.22 3.13 1fryA10 ARG 4 HB2 0.01 -0.12 0.20 -0.04 1.90 1.94 1fryA10 ARG 4 HG2 0.00 0.05 0.03 -0.04 1.67 1.71 1fryA10 ARG 4 HD2 0.00 0.08 0.01 -0.04 3.22 3.28 1fryA10 ARG 5 H 0.01 -0.25 0.08 -0.55 8.46 7.73 1fryA10 ARG 5 HA 0.00 0.26 0.51 -0.75 4.34 4.36 1fryA10 ARG 5 HB3 0.00 0.02 -0.08 -0.04 1.80 1.71 1fryA10 ARG 5 HG3 0.00 0.15 0.22 -0.04 1.67 2.00 1fryA10 ARG 5 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1fryA10 ARG 5 HB2 0.00 -0.04 -0.27 -0.04 1.90 1.55 1fryA10 ARG 5 HG2 0.00 -0.01 0.06 -0.04 1.67 1.69 1fryA10 ARG 5 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.12 1fryA10 LEU 6 H 0.01 0.02 0.14 -0.55 8.37 7.99 1fryA10 LEU 6 HA 0.01 0.24 0.47 -0.75 4.35 4.32 1fryA10 LEU 6 HB3 0.01 0.13 0.09 -0.04 1.64 1.83 1fryA10 LEU 6 HG 0.01 -0.06 0.01 -0.04 1.64 1.55 1fryA10 LEU 6 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 1fryA10 LEU 6 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 1fryA10 LEU 6 HB2 0.01 -0.12 -0.01 -0.04 1.64 1.48 1fryA10 GLY 7 H 0.01 -0.16 -0.61 -0.55 8.43 7.12 1fryA10 GLY 7 HA2 0.01 -0.01 0.18 -0.51 4.01 3.69 1fryA10 GLY 7 HA3 0.01 0.21 0.32 -0.51 4.01 4.04 1fryA10 ARG 8 H 0.02 -0.13 -0.81 -0.55 8.46 6.99 1fryA10 ARG 8 HA 0.03 0.17 0.60 -0.75 4.34 4.38 1fryA10 ARG 8 HB3 0.03 -0.02 0.13 -0.04 1.80 1.90 1fryA10 ARG 8 HG3 0.04 0.06 0.12 -0.04 1.67 1.85 1fryA10 ARG 8 HD3 0.08 -0.07 0.03 -0.04 3.22 3.23 1fryA10 ARG 8 HB2 0.02 0.12 -0.26 -0.04 1.90 1.74 1fryA10 ARG 8 HG2 0.08 0.08 0.08 -0.04 1.67 1.87 1fryA10 ARG 8 HD2 0.04 -0.01 0.04 -0.04 3.22 3.25 1fryA10 LYS 9 H 0.02 -0.10 0.08 -0.55 8.42 7.86 1fryA10 LYS 9 HA 0.02 0.32 0.92 -0.75 4.32 4.82 1fryA10 LYS 9 HB3 0.01 -0.18 0.12 -0.04 1.79 1.70 1fryA10 LYS 9 HG3 0.00 0.10 -0.07 -0.04 1.46 1.45 1fryA10 LYS 9 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 1fryA10 LYS 9 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1fryA10 LYS 9 HB2 0.01 -0.04 -0.05 -0.04 1.87 1.75 1fryA10 LYS 9 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 1fryA10 LYS 9 HD2 0.01 0.08 0.07 -0.04 1.69 1.80 1fryA10 LYS 9 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1fryA10 ILE 10 H 0.01 -0.13 0.14 -0.55 8.25 7.72 1fryA10 ILE 10 HA -0.00 0.10 0.38 -0.75 4.18 3.90 1fryA10 ILE 10 HB 0.01 0.02 0.10 -0.04 1.89 1.98 1fryA10 ILE 10 HG13 0.01 -0.32 0.12 -0.04 1.21 0.98 1fryA10 ILE 10 HG23 0.01 0.03 -0.06 -0.04 0.93 0.86 1fryA10 ILE 10 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.54 1fryA10 ILE 10 HG12 0.00 0.07 0.01 -0.04 1.49 1.53 1fryA10 ALA 11 H 0.02 0.18 -0.16 -0.55 8.40 7.90 1fryA10 ALA 11 HA -0.03 0.19 0.39 -0.75 4.34 4.15 1fryA10 ALA 11 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.31 1fryA10 HIS 12 H 0.04 -0.13 0.19 -0.55 8.41 7.97 1fryA10 HIS 12 HA 0.02 0.24 0.72 -0.75 4.63 4.86 1fryA10 HIS 12 HB3 0.02 0.07 -0.29 -0.04 3.20 2.96 1fryA10 HIS 12 HD2 0.02 0.06 -0.03 -0.04 6.97 6.98 1fryA10 HIS 12 HE1 0.10 0.01 0.00 -0.04 7.75 7.82 1fryA10 HIS 12 HB2 0.02 0.10 0.07 -0.04 3.26 3.41 1fryA10 GLY 13 H 0.25 0.10 0.22 -0.55 8.43 8.46 1fryA10 GLY 13 HA2 0.34 0.24 0.57 -0.51 4.01 4.66 1fryA10 GLY 13 HA3 0.47 0.12 0.36 -0.51 4.01 4.46 1fryA10 VAL 14 H 0.15 -0.01 -0.18 -0.55 8.24 7.65 1fryA10 VAL 14 HA 0.15 -0.31 0.34 -0.75 4.13 3.56 1fryA10 VAL 14 HB 0.05 -0.04 -0.08 -0.04 2.12 2.02 1fryA10 VAL 14 HG13 0.05 0.02 -0.29 -0.04 0.97 0.71 1fryA10 VAL 14 HG23 0.04 -0.02 -0.40 -0.04 0.95 0.53 1fryA10 LYS 15 H 0.10 0.09 -0.48 -0.55 8.42 7.58 1fryA10 LYS 15 HA 0.04 0.11 0.25 -0.75 4.32 3.96 1fryA10 LYS 15 HB3 0.02 0.07 -0.08 -0.04 1.79 1.75 1fryA10 LYS 15 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 1fryA10 LYS 15 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1fryA10 LYS 15 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 1fryA10 LYS 15 HB2 0.05 -0.04 -0.00 -0.04 1.87 1.84 1fryA10 LYS 15 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 1fryA10 LYS 15 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 1fryA10 LYS 15 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1fryA10 LYS 16 H 0.06 -0.04 -0.81 -0.55 8.42 7.08 1fryA10 LYS 16 HA -0.05 0.22 0.85 -0.75 4.32 4.59 1fryA10 LYS 16 HB3 -0.09 0.01 0.01 -0.04 1.79 1.68 1fryA10 LYS 16 HG3 -0.07 -0.02 0.04 -0.04 1.46 1.36 1fryA10 LYS 16 HD3 0.05 -0.11 -0.03 -0.04 1.68 1.56 1fryA10 LYS 16 HE3 -0.08 -0.02 -0.03 -0.04 2.99 2.82 1fryA10 LYS 16 HB2 -0.24 -0.00 -0.03 -0.04 1.87 1.55 1fryA10 LYS 16 HG2 0.04 0.09 0.19 -0.04 1.46 1.74 1fryA10 LYS 16 HD2 -0.02 0.04 -0.43 -0.04 1.69 1.25 1fryA10 LYS 16 HE2 -0.10 -0.06 -0.03 -0.04 2.99 2.76 1fryA10 TYR 17 H 0.15 0.88 0.28 -0.55 8.29 9.05 1fryA10 TYR 17 HA 0.02 0.12 0.66 -0.75 4.56 4.60 1fryA10 TYR 17 HB3 0.02 -0.11 0.07 -0.04 2.98 2.91 1fryA10 TYR 17 HD2 0.04 -0.03 0.05 -0.04 7.15 7.17 1fryA10 TYR 17 HE2 0.04 0.00 0.02 -0.04 6.85 6.87 1fryA10 TYR 17 HB2 0.03 0.02 0.06 -0.04 3.06 3.13 1fryA10 GLY 18 H 0.18 -0.18 0.10 -0.55 8.43 7.98 1fryA10 GLY 18 HA2 0.06 0.14 0.31 -0.51 4.01 4.01 1fryA10 GLY 18 HA3 0.07 0.22 0.79 -0.51 4.01 4.57 1fryA10 PRO 19 HA 0.01 0.19 0.55 -0.51 4.44 4.68 1fryA10 PRO 19 HB3 -0.01 0.12 0.07 -0.04 2.02 2.16 1fryA10 PRO 19 HG3 0.02 0.16 0.01 -0.04 2.03 2.18 1fryA10 PRO 19 HD3 0.11 0.39 -0.42 -0.04 3.65 3.69 1fryA10 PRO 19 HB2 -0.04 -0.14 0.10 -0.04 2.28 2.16 1fryA10 PRO 19 HG2 -0.09 -0.04 0.09 -0.04 2.03 1.95 1fryA10 PRO 19 HD2 0.17 -0.09 -0.05 -0.04 3.68 3.66 1fryA10 THR 20 H -0.07 0.18 0.07 -0.55 8.28 7.92 1fryA10 THR 20 HA -0.09 0.05 0.33 -0.75 4.39 3.92 1fryA10 THR 20 HB 0.04 -0.17 -0.27 -0.04 4.32 3.88 1fryA10 THR 20 HG23 0.00 0.06 -0.14 -0.04 1.22 1.10 1fryA10 VAL 21 H -0.05 -0.07 -0.66 -0.55 8.24 6.91 1fryA10 VAL 21 HA -0.03 0.08 0.30 -0.75 4.13 3.73 1fryA10 VAL 21 HB -0.02 -0.17 0.19 -0.04 2.12 2.07 1fryA10 VAL 21 HG13 -0.02 0.08 -0.02 -0.04 0.97 0.96 1fryA10 VAL 21 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1fryA10 LEU 22 H -0.03 -0.13 0.20 -0.55 8.37 7.87 1fryA10 LEU 22 HA -0.03 0.08 0.42 -0.75 4.35 4.07 1fryA10 LEU 22 HB3 -0.05 0.06 0.52 -0.04 1.64 2.14 1fryA10 LEU 22 HG -0.03 0.03 -0.05 -0.04 1.64 1.55 1fryA10 LEU 22 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1fryA10 LEU 22 HD23 -0.04 0.02 -0.00 -0.04 0.89 0.82 1fryA10 LEU 22 HB2 -0.05 0.00 -0.35 -0.04 1.64 1.20 1fryA10 ARG 23 H -0.04 0.48 -0.02 -0.55 8.46 8.33 1fryA10 ARG 23 HA -0.02 0.16 0.54 -0.75 4.34 4.27 1fryA10 ARG 23 HB3 -0.03 0.04 0.20 -0.04 1.80 1.97 1fryA10 ARG 23 HG3 -0.04 0.02 0.07 -0.04 1.67 1.68 1fryA10 ARG 23 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1fryA10 ARG 23 HB2 -0.04 0.09 0.10 -0.04 1.90 2.01 1fryA10 ARG 23 HG2 -0.04 -0.06 0.07 -0.04 1.67 1.60 1fryA10 ARG 23 HD2 -0.02 0.03 0.00 -0.04 3.22 3.18 1fryA10 ILE 24 H -0.02 -0.45 -0.73 -0.55 8.25 6.50 1fryA10 ILE 24 HA -0.01 0.29 0.85 -0.75 4.18 4.55 1fryA10 ILE 24 HB -0.01 0.02 -0.05 -0.04 1.89 1.81 1fryA10 ILE 24 HG13 -0.02 -0.59 0.05 -0.04 1.21 0.61 1fryA10 ILE 24 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.81 1fryA10 ILE 24 HD13 -0.01 0.04 -0.23 -0.04 0.88 0.63 1fryA10 ILE 24 HG12 -0.03 0.29 -0.11 -0.04 1.49 1.60 1fryA10 ILE 25 H -0.02 -0.35 0.11 -0.55 8.25 7.45 1fryA10 ILE 25 HA -0.01 0.40 0.94 -0.75 4.18 4.76 1fryA10 ILE 25 HB -0.01 -0.39 0.15 -0.04 1.89 1.59 1fryA10 ILE 25 HG13 -0.02 -0.22 0.14 -0.04 1.21 1.07 1fryA10 ILE 25 HG23 -0.01 0.05 0.10 -0.04 0.93 1.04 1fryA10 ILE 25 HD13 -0.01 0.04 0.03 -0.04 0.88 0.89 1fryA10 ILE 25 HG12 -0.01 0.19 -0.19 -0.04 1.49 1.44 1fryA10 ARG 26 H -0.02 -0.33 0.16 -0.55 8.46 7.71 1fryA10 ARG 26 HA -0.02 -0.05 0.51 -0.75 4.34 4.02 1fryA10 ARG 26 HB3 -0.01 -0.02 0.16 -0.04 1.80 1.89 1fryA10 ARG 26 HG3 -0.01 0.05 -0.40 -0.04 1.67 1.27 1fryA10 ARG 26 HD3 -0.02 -0.05 0.06 -0.04 3.22 3.17 1fryA10 ARG 26 HB2 -0.01 0.06 0.06 -0.04 1.90 1.97 1fryA10 ARG 26 HG2 -0.01 -0.34 -0.50 -0.04 1.67 0.78 1fryA10 ARG 26 HD2 -0.01 -0.06 0.00 -0.04 3.22 3.11 1fryA10 ILE 27 H -0.02 -0.44 -0.94 -0.55 8.25 6.30 1fryA10 ILE 27 HA -0.01 0.31 0.94 -0.75 4.18 4.66 1fryA10 ILE 27 HB -0.01 -0.21 0.09 -0.04 1.89 1.72 1fryA10 ILE 27 HG13 -0.01 0.09 -0.40 -0.04 1.21 0.85 1fryA10 ILE 27 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1fryA10 ILE 27 HD13 -0.01 -0.10 0.09 -0.04 0.88 0.83 1fryA10 ILE 27 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.41 1fryA10 ALA 28 H -0.02 -0.09 0.06 -0.55 8.40 7.81 1fryA10 ALA 28 HA -0.02 -0.05 0.29 -0.75 4.34 3.80 1fryA10 ALA 28 HB3 -0.03 0.05 -0.03 -0.04 1.41 1.37 1fryA10 GLY 29 H -0.01 -0.02 -0.26 -0.55 8.43 7.59 1fryA10 GLY 29 HA2 -0.01 0.24 0.31 -0.51 4.01 4.04 1fryA10 GLY 29 HA3 -0.01 0.06 0.09 -0.51 4.01 3.64