============================================================================= 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 1.480 -2.758 -0.451 -99.200 -91.000 TYR 17 0.840 9.668 -1.818 -0.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA8 ARG 1 H 0.00 0.00 0.00 -0.55 8.46 7.91 1fryA8 ARG 1 HA -0.00 -0.08 0.19 -0.75 4.34 3.69 1fryA8 ARG 1 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.84 1fryA8 ARG 1 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 1fryA8 ARG 1 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1fryA8 ARG 1 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.92 1fryA8 ARG 1 HG2 -0.00 0.00 0.02 -0.04 1.67 1.64 1fryA8 ARG 1 HD2 0.00 -0.00 0.02 -0.04 3.22 3.19 1fryA8 GLY 2 H -0.00 0.15 0.12 -0.55 8.43 8.15 1fryA8 GLY 2 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.78 1fryA8 GLY 2 HA3 -0.00 0.16 0.92 -0.51 4.01 4.58 1fryA8 LEU 3 H -0.00 0.12 0.08 -0.55 8.37 8.02 1fryA8 LEU 3 HA -0.00 0.16 0.67 -0.75 4.35 4.42 1fryA8 LEU 3 HB3 -0.00 -0.06 0.20 -0.04 1.64 1.73 1fryA8 LEU 3 HG -0.00 -0.08 -0.05 -0.04 1.64 1.47 1fryA8 LEU 3 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 1fryA8 LEU 3 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1fryA8 LEU 3 HB2 -0.00 0.09 0.16 -0.04 1.64 1.85 1fryA8 ARG 4 H -0.00 0.09 0.12 -0.55 8.46 8.12 1fryA8 ARG 4 HA 0.00 -0.03 0.34 -0.75 4.34 3.90 1fryA8 ARG 4 HB3 0.00 -0.01 -0.11 -0.04 1.80 1.64 1fryA8 ARG 4 HG3 0.00 0.02 0.07 -0.04 1.67 1.73 1fryA8 ARG 4 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1fryA8 ARG 4 HB2 0.00 0.04 0.11 -0.04 1.90 2.01 1fryA8 ARG 4 HG2 0.00 -0.09 0.05 -0.04 1.67 1.59 1fryA8 ARG 4 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 1fryA8 ARG 5 H 0.00 -0.17 0.17 -0.55 8.46 7.91 1fryA8 ARG 5 HA 0.00 -0.05 0.34 -0.75 4.34 3.88 1fryA8 ARG 5 HB3 0.00 -0.01 -0.14 -0.04 1.80 1.61 1fryA8 ARG 5 HG3 -0.00 0.01 0.18 -0.04 1.67 1.82 1fryA8 ARG 5 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1fryA8 ARG 5 HB2 0.00 0.23 -0.48 -0.04 1.90 1.61 1fryA8 ARG 5 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.62 1fryA8 ARG 5 HD2 -0.00 0.04 -0.13 -0.04 3.22 3.09 1fryA8 LEU 6 H 0.00 0.07 0.15 -0.55 8.37 8.05 1fryA8 LEU 6 HA 0.00 0.19 0.56 -0.75 4.35 4.35 1fryA8 LEU 6 HB3 0.00 0.08 0.03 -0.04 1.64 1.72 1fryA8 LEU 6 HG 0.00 -0.03 -0.01 -0.04 1.64 1.55 1fryA8 LEU 6 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1fryA8 LEU 6 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 1fryA8 LEU 6 HB2 0.00 -0.09 0.16 -0.04 1.64 1.67 1fryA8 GLY 7 H 0.00 -0.06 0.04 -0.55 8.43 7.86 1fryA8 GLY 7 HA2 0.01 0.11 0.33 -0.51 4.01 3.95 1fryA8 GLY 7 HA3 0.01 -0.04 0.34 -0.51 4.01 3.81 1fryA8 ARG 8 H 0.01 0.04 -0.17 -0.55 8.46 7.80 1fryA8 ARG 8 HA 0.02 0.22 0.57 -0.75 4.34 4.40 1fryA8 ARG 8 HB3 0.02 0.12 -0.09 -0.04 1.80 1.81 1fryA8 ARG 8 HG3 0.03 0.02 0.08 -0.04 1.67 1.75 1fryA8 ARG 8 HD3 0.01 -0.08 -0.12 -0.04 3.22 2.99 1fryA8 ARG 8 HB2 0.04 0.04 0.12 -0.04 1.90 2.06 1fryA8 ARG 8 HG2 0.02 -0.08 0.05 -0.04 1.67 1.62 1fryA8 ARG 8 HD2 0.01 0.06 -0.06 -0.04 3.22 3.19 1fryA8 LYS 9 H 0.01 0.08 -0.08 -0.55 8.42 7.87 1fryA8 LYS 9 HA 0.00 0.25 0.83 -0.75 4.32 4.65 1fryA8 LYS 9 HB3 -0.00 -0.02 -0.25 -0.04 1.79 1.48 1fryA8 LYS 9 HG3 -0.01 0.03 -0.11 -0.04 1.46 1.33 1fryA8 LYS 9 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 1fryA8 LYS 9 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 1fryA8 LYS 9 HB2 0.00 -0.08 -0.27 -0.04 1.87 1.48 1fryA8 LYS 9 HG2 -0.01 0.13 -0.17 -0.04 1.46 1.37 1fryA8 LYS 9 HD2 -0.00 -0.08 -0.08 -0.04 1.69 1.50 1fryA8 LYS 9 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1fryA8 ILE 10 H 0.00 0.10 0.11 -0.55 8.25 7.91 1fryA8 ILE 10 HA -0.01 0.11 0.37 -0.75 4.18 3.90 1fryA8 ILE 10 HB 0.00 -0.02 0.11 -0.04 1.89 1.95 1fryA8 ILE 10 HG13 0.00 -0.09 0.24 -0.04 1.21 1.33 1fryA8 ILE 10 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1fryA8 ILE 10 HD13 0.00 -0.03 0.02 -0.04 0.88 0.83 1fryA8 ILE 10 HG12 -0.00 0.04 0.08 -0.04 1.49 1.57 1fryA8 ALA 11 H 0.01 0.25 -0.17 -0.55 8.40 7.94 1fryA8 ALA 11 HA -0.06 0.20 0.36 -0.75 4.34 4.09 1fryA8 ALA 11 HB3 -0.01 -0.03 -0.16 -0.04 1.41 1.17 1fryA8 HIS 12 H -0.02 -0.17 0.17 -0.55 8.41 7.85 1fryA8 HIS 12 HA -0.01 0.25 0.68 -0.75 4.63 4.80 1fryA8 HIS 12 HB3 -0.02 0.08 -0.33 -0.04 3.20 2.89 1fryA8 HIS 12 HD2 -0.02 0.07 -0.05 -0.04 6.97 6.91 1fryA8 HIS 12 HE1 -0.11 0.02 -0.01 -0.04 7.75 7.61 1fryA8 HIS 12 HB2 -0.01 0.10 0.06 -0.04 3.26 3.36 1fryA8 GLY 13 H 0.14 0.09 0.21 -0.55 8.43 8.32 1fryA8 GLY 13 HA2 0.20 0.26 0.59 -0.51 4.01 4.54 1fryA8 GLY 13 HA3 0.03 0.14 0.36 -0.51 4.01 4.04 1fryA8 VAL 14 H 0.06 -0.01 -0.13 -0.55 8.24 7.60 1fryA8 VAL 14 HA 0.11 -0.32 0.49 -0.75 4.13 3.66 1fryA8 VAL 14 HB 0.01 -0.06 0.02 -0.04 2.12 2.06 1fryA8 VAL 14 HG13 0.04 0.03 -0.24 -0.04 0.97 0.75 1fryA8 VAL 14 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 1fryA8 LYS 15 H 0.08 0.09 -0.47 -0.55 8.42 7.57 1fryA8 LYS 15 HA 0.05 0.10 0.26 -0.75 4.32 3.98 1fryA8 LYS 15 HB3 0.03 0.06 -0.01 -0.04 1.79 1.83 1fryA8 LYS 15 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.37 1fryA8 LYS 15 HD3 0.06 -0.07 -0.13 -0.04 1.68 1.50 1fryA8 LYS 15 HE3 0.04 0.08 0.02 -0.04 2.99 3.09 1fryA8 LYS 15 HB2 0.05 0.15 0.01 -0.04 1.87 2.05 1fryA8 LYS 15 HG2 0.03 0.06 -0.01 -0.04 1.46 1.50 1fryA8 LYS 15 HD2 0.04 -0.08 -0.17 -0.04 1.69 1.44 1fryA8 LYS 15 HE2 0.02 0.04 0.01 -0.04 2.99 3.03 1fryA8 LYS 16 H 0.14 -0.05 -0.78 -0.55 8.42 7.18 1fryA8 LYS 16 HA 0.06 0.22 0.86 -0.75 4.32 4.72 1fryA8 LYS 16 HB3 0.07 0.02 0.02 -0.04 1.79 1.86 1fryA8 LYS 16 HG3 0.10 -0.02 0.04 -0.04 1.46 1.55 1fryA8 LYS 16 HD3 0.08 -0.11 -0.01 -0.04 1.68 1.60 1fryA8 LYS 16 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1fryA8 LYS 16 HB2 0.18 0.01 -0.02 -0.04 1.87 2.00 1fryA8 LYS 16 HG2 0.21 0.06 0.20 -0.04 1.46 1.90 1fryA8 LYS 16 HD2 0.05 0.04 -0.43 -0.04 1.69 1.31 1fryA8 LYS 16 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1fryA8 TYR 17 H 0.34 0.90 0.31 -0.55 8.29 9.29 1fryA8 TYR 17 HA 0.02 0.14 0.67 -0.75 4.56 4.64 1fryA8 TYR 17 HB3 0.02 -0.12 0.10 -0.04 2.98 2.94 1fryA8 TYR 17 HD2 0.03 -0.01 0.02 -0.04 7.15 7.14 1fryA8 TYR 17 HE2 0.02 0.01 0.00 -0.04 6.85 6.85 1fryA8 TYR 17 HB2 0.03 -0.01 0.10 -0.04 3.06 3.14 1fryA8 GLY 18 H 0.18 -0.24 0.20 -0.55 8.43 8.02 1fryA8 GLY 18 HA2 0.06 0.07 0.36 -0.51 4.01 3.99 1fryA8 GLY 18 HA3 0.06 0.30 0.84 -0.51 4.01 4.70 1fryA8 PRO 19 HA 0.04 0.17 0.51 -0.51 4.44 4.65 1fryA8 PRO 19 HB3 0.05 0.08 0.04 -0.04 2.02 2.15 1fryA8 PRO 19 HG3 0.08 0.12 -0.02 -0.04 2.03 2.17 1fryA8 PRO 19 HD3 0.09 0.50 -0.62 -0.04 3.65 3.57 1fryA8 PRO 19 HB2 0.07 0.06 -0.06 -0.04 2.28 2.31 1fryA8 PRO 19 HG2 0.23 0.00 -0.01 -0.04 2.03 2.21 1fryA8 PRO 19 HD2 0.26 -0.19 -0.12 -0.04 3.68 3.59 1fryA8 THR 20 H 0.10 0.01 -0.13 -0.55 8.28 7.72 1fryA8 THR 20 HA -0.03 0.09 0.31 -0.75 4.39 4.01 1fryA8 THR 20 HB 0.02 -0.16 -0.03 -0.04 4.32 4.10 1fryA8 THR 20 HG23 -0.06 -0.06 -0.11 -0.04 1.22 0.94 1fryA8 VAL 21 H 0.02 0.04 -0.57 -0.55 8.24 7.17 1fryA8 VAL 21 HA -0.01 -0.14 0.35 -0.75 4.13 3.57 1fryA8 VAL 21 HB 0.01 -0.07 0.12 -0.04 2.12 2.13 1fryA8 VAL 21 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 1fryA8 VAL 21 HG23 0.00 -0.07 -0.16 -0.04 0.95 0.68 1fryA8 LEU 22 H -0.01 -0.55 0.23 -0.55 8.37 7.50 1fryA8 LEU 22 HA -0.00 0.12 0.43 -0.75 4.35 4.14 1fryA8 LEU 22 HB3 -0.01 0.16 -0.11 -0.04 1.64 1.64 1fryA8 LEU 22 HG -0.01 -0.14 0.07 -0.04 1.64 1.51 1fryA8 LEU 22 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.70 1fryA8 LEU 22 HD23 -0.01 0.01 0.04 -0.04 0.89 0.90 1fryA8 LEU 22 HB2 -0.00 0.21 0.50 -0.04 1.64 2.30 1fryA8 ARG 23 H -0.02 0.30 0.12 -0.55 8.46 8.31 1fryA8 ARG 23 HA -0.01 0.22 0.64 -0.75 4.34 4.44 1fryA8 ARG 23 HB3 -0.02 0.05 0.19 -0.04 1.80 1.98 1fryA8 ARG 23 HG3 -0.02 0.03 0.05 -0.04 1.67 1.69 1fryA8 ARG 23 HD3 -0.01 0.02 0.05 -0.04 3.22 3.24 1fryA8 ARG 23 HB2 -0.02 0.01 0.08 -0.04 1.90 1.93 1fryA8 ARG 23 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.53 1fryA8 ARG 23 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 1fryA8 ILE 24 H -0.01 -0.42 -0.38 -0.55 8.25 6.89 1fryA8 ILE 24 HA -0.01 0.32 0.97 -0.75 4.18 4.70 1fryA8 ILE 24 HB -0.02 0.02 0.08 -0.04 1.89 1.93 1fryA8 ILE 24 HG13 -0.02 -0.58 0.17 -0.04 1.21 0.74 1fryA8 ILE 24 HG23 -0.03 -0.00 0.01 -0.04 0.93 0.86 1fryA8 ILE 24 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.68 1fryA8 ILE 24 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.42 1fryA8 ILE 25 H -0.01 -0.42 0.18 -0.55 8.25 7.45 1fryA8 ILE 25 HA -0.00 0.38 0.94 -0.75 4.18 4.74 1fryA8 ILE 25 HB 0.00 -0.25 0.12 -0.04 1.89 1.72 1fryA8 ILE 25 HG13 -0.00 -0.18 0.14 -0.04 1.21 1.13 1fryA8 ILE 25 HG23 0.00 0.06 0.07 -0.04 0.93 1.03 1fryA8 ILE 25 HD13 0.01 0.02 -0.04 -0.04 0.88 0.82 1fryA8 ILE 25 HG12 -0.00 0.11 -0.21 -0.04 1.49 1.35 1fryA8 ARG 26 H -0.00 -0.55 0.18 -0.55 8.46 7.54 1fryA8 ARG 26 HA -0.00 -0.02 0.43 -0.75 4.34 3.99 1fryA8 ARG 26 HB3 -0.00 0.01 0.18 -0.04 1.80 1.95 1fryA8 ARG 26 HG3 -0.00 0.09 -0.57 -0.04 1.67 1.15 1fryA8 ARG 26 HD3 -0.01 -0.07 -0.18 -0.04 3.22 2.92 1fryA8 ARG 26 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 1fryA8 ARG 26 HG2 -0.01 -0.46 -0.66 -0.04 1.67 0.51 1fryA8 ARG 26 HD2 -0.01 0.02 0.06 -0.04 3.22 3.26 1fryA8 ILE 27 H 0.00 -0.42 -1.12 -0.55 8.25 6.16 1fryA8 ILE 27 HA 0.00 0.28 0.92 -0.75 4.18 4.62 1fryA8 ILE 27 HB 0.00 -0.20 0.07 -0.04 1.89 1.72 1fryA8 ILE 27 HG13 0.00 0.07 -0.44 -0.04 1.21 0.80 1fryA8 ILE 27 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1fryA8 ILE 27 HD13 0.00 -0.10 0.08 -0.04 0.88 0.82 1fryA8 ILE 27 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.38 1fryA8 ALA 28 H 0.01 -0.09 0.02 -0.55 8.40 7.79 1fryA8 ALA 28 HA 0.01 -0.01 0.29 -0.75 4.34 3.88 1fryA8 ALA 28 HB3 0.01 0.05 -0.04 -0.04 1.41 1.39 1fryA8 GLY 29 H 0.01 -0.01 -0.20 -0.55 8.43 7.68 1fryA8 GLY 29 HA2 0.01 0.17 0.10 -0.51 4.01 3.77 1fryA8 GLY 29 HA3 0.01 0.02 0.10 -0.51 4.01 3.63