============================================================================= 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 -0.431 -3.879 2.272 -99.200 -91.000 TYR 17 0.840 7.175 -2.506 -0.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA5 ARG 1 H -0.00 0.00 0.03 -0.55 8.46 7.94 1fryA5 ARG 1 HA -0.00 -0.01 0.12 -0.75 4.34 3.70 1fryA5 ARG 1 HB3 -0.00 -0.02 0.13 -0.04 1.80 1.87 1fryA5 ARG 1 HG3 -0.00 0.01 0.03 -0.04 1.67 1.67 1fryA5 ARG 1 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 1fryA5 ARG 1 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 1fryA5 ARG 1 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 1fryA5 ARG 1 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 1fryA5 GLY 2 H -0.00 0.15 0.09 -0.55 8.43 8.13 1fryA5 GLY 2 HA2 -0.00 0.12 0.71 -0.51 4.01 4.33 1fryA5 GLY 2 HA3 -0.00 -0.01 0.25 -0.51 4.01 3.73 1fryA5 LEU 3 H -0.00 0.06 0.13 -0.55 8.37 8.01 1fryA5 LEU 3 HA -0.00 0.19 0.68 -0.75 4.35 4.46 1fryA5 LEU 3 HB3 -0.00 0.09 0.08 -0.04 1.64 1.77 1fryA5 LEU 3 HG -0.00 0.01 -0.05 -0.04 1.64 1.56 1fryA5 LEU 3 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1fryA5 LEU 3 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1fryA5 LEU 3 HB2 -0.00 -0.13 0.23 -0.04 1.64 1.70 1fryA5 ARG 4 H -0.00 0.02 0.12 -0.55 8.46 8.04 1fryA5 ARG 4 HA -0.00 0.03 0.33 -0.75 4.34 3.94 1fryA5 ARG 4 HB3 -0.01 -0.16 0.10 -0.04 1.80 1.69 1fryA5 ARG 4 HG3 -0.00 0.06 0.04 -0.04 1.67 1.73 1fryA5 ARG 4 HD3 -0.01 -0.14 -0.11 -0.04 3.22 2.92 1fryA5 ARG 4 HB2 -0.01 0.08 -0.46 -0.04 1.90 1.48 1fryA5 ARG 4 HG2 -0.00 -0.10 0.02 -0.04 1.67 1.54 1fryA5 ARG 4 HD2 -0.01 0.03 -0.13 -0.04 3.22 3.07 1fryA5 ARG 5 H -0.01 -0.20 0.21 -0.55 8.46 7.91 1fryA5 ARG 5 HA -0.01 0.17 0.38 -0.75 4.34 4.13 1fryA5 ARG 5 HB3 -0.00 -0.02 -0.14 -0.04 1.80 1.60 1fryA5 ARG 5 HG3 -0.00 0.10 0.12 -0.04 1.67 1.85 1fryA5 ARG 5 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1fryA5 ARG 5 HB2 -0.00 0.13 -0.45 -0.04 1.90 1.54 1fryA5 ARG 5 HG2 -0.00 -0.04 0.17 -0.04 1.67 1.76 1fryA5 ARG 5 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1fryA5 LEU 6 H -0.00 0.03 0.14 -0.55 8.37 7.99 1fryA5 LEU 6 HA -0.00 0.20 0.42 -0.75 4.35 4.21 1fryA5 LEU 6 HB3 0.01 0.06 0.04 -0.04 1.64 1.71 1fryA5 LEU 6 HG 0.00 -0.05 0.01 -0.04 1.64 1.56 1fryA5 LEU 6 HD13 0.01 0.02 -0.01 -0.04 0.93 0.90 1fryA5 LEU 6 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1fryA5 LEU 6 HB2 0.00 -0.05 -0.03 -0.04 1.64 1.52 1fryA5 GLY 7 H -0.01 -0.09 -0.69 -0.55 8.43 7.09 1fryA5 GLY 7 HA2 -0.03 0.05 0.30 -0.51 4.01 3.83 1fryA5 GLY 7 HA3 -0.03 0.20 0.36 -0.51 4.01 4.03 1fryA5 ARG 8 H -0.05 0.96 -0.10 -0.55 8.46 8.71 1fryA5 ARG 8 HA -0.18 0.04 0.51 -0.75 4.34 3.96 1fryA5 ARG 8 HB3 -0.18 -0.00 0.20 -0.04 1.80 1.77 1fryA5 ARG 8 HG3 -0.24 -0.01 -0.02 -0.04 1.67 1.36 1fryA5 ARG 8 HD3 -0.07 -0.02 0.04 -0.04 3.22 3.13 1fryA5 ARG 8 HB2 -0.06 0.13 0.16 -0.04 1.90 2.09 1fryA5 ARG 8 HG2 -0.87 -0.08 0.04 -0.04 1.67 0.72 1fryA5 ARG 8 HD2 -0.03 0.06 0.07 -0.04 3.22 3.27 1fryA5 LYS 9 H -0.03 0.26 -0.68 -0.55 8.42 7.41 1fryA5 LYS 9 HA 0.02 0.30 0.82 -0.75 4.32 4.71 1fryA5 LYS 9 HB3 -0.01 -0.10 -0.05 -0.04 1.79 1.59 1fryA5 LYS 9 HG3 -0.00 0.11 -0.21 -0.04 1.46 1.32 1fryA5 LYS 9 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1fryA5 LYS 9 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1fryA5 LYS 9 HB2 0.00 -0.08 -0.19 -0.04 1.87 1.56 1fryA5 LYS 9 HG2 -0.00 -0.09 -0.05 -0.04 1.46 1.28 1fryA5 LYS 9 HD2 0.01 0.12 0.05 -0.04 1.69 1.82 1fryA5 LYS 9 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1fryA5 ILE 10 H -0.02 0.03 0.06 -0.55 8.25 7.78 1fryA5 ILE 10 HA -0.00 0.08 0.39 -0.75 4.18 3.89 1fryA5 ILE 10 HB -0.02 -0.04 0.14 -0.04 1.89 1.93 1fryA5 ILE 10 HG13 -0.01 -0.15 0.09 -0.04 1.21 1.09 1fryA5 ILE 10 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 1fryA5 ILE 10 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 1fryA5 ILE 10 HG12 -0.01 0.02 0.02 -0.04 1.49 1.48 1fryA5 ALA 11 H -0.03 -0.01 -0.18 -0.55 8.40 7.63 1fryA5 ALA 11 HA 0.01 0.17 0.54 -0.75 4.34 4.30 1fryA5 ALA 11 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 1fryA5 HIS 12 H 0.07 0.04 0.06 -0.55 8.41 8.04 1fryA5 HIS 12 HA 0.01 -0.11 0.43 -0.75 4.63 4.21 1fryA5 HIS 12 HB3 -0.05 0.10 0.02 -0.04 3.20 3.22 1fryA5 HIS 12 HD2 -0.01 0.17 0.07 -0.04 6.97 7.15 1fryA5 HIS 12 HE1 0.03 0.02 0.02 -0.04 7.75 7.78 1fryA5 HIS 12 HB2 -0.02 0.06 -0.52 -0.04 3.26 2.74 1fryA5 GLY 13 H 0.11 -0.01 0.14 -0.55 8.43 8.12 1fryA5 GLY 13 HA2 -0.73 0.07 0.37 -0.51 4.01 3.21 1fryA5 GLY 13 HA3 -0.30 0.38 0.75 -0.51 4.01 4.32 1fryA5 VAL 14 H 0.08 -0.13 -0.27 -0.55 8.24 7.37 1fryA5 VAL 14 HA 0.09 -0.10 0.89 -0.75 4.13 4.26 1fryA5 VAL 14 HB 0.02 0.19 -0.25 -0.04 2.12 2.05 1fryA5 VAL 14 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.76 1fryA5 VAL 14 HG23 0.03 0.04 -0.09 -0.04 0.95 0.90 1fryA5 LYS 15 H 0.08 -0.07 0.06 -0.55 8.42 7.94 1fryA5 LYS 15 HA 0.05 0.24 0.43 -0.75 4.32 4.28 1fryA5 LYS 15 HB3 0.07 -0.19 0.13 -0.04 1.79 1.76 1fryA5 LYS 15 HG3 0.03 0.10 0.09 -0.04 1.46 1.64 1fryA5 LYS 15 HD3 0.01 -0.07 0.02 -0.04 1.68 1.59 1fryA5 LYS 15 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1fryA5 LYS 15 HB2 0.03 0.05 0.10 -0.04 1.87 2.01 1fryA5 LYS 15 HG2 0.05 0.01 -0.11 -0.04 1.46 1.36 1fryA5 LYS 15 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1fryA5 LYS 15 HE2 0.01 0.05 0.00 -0.04 2.99 3.01 1fryA5 LYS 16 H 0.16 -0.38 -0.18 -0.55 8.42 7.47 1fryA5 LYS 16 HA 0.07 0.34 0.85 -0.75 4.32 4.82 1fryA5 LYS 16 HB3 0.09 0.11 0.03 -0.04 1.79 1.98 1fryA5 LYS 16 HG3 0.23 0.11 0.03 -0.04 1.46 1.79 1fryA5 LYS 16 HD3 0.11 -0.12 -0.55 -0.04 1.68 1.08 1fryA5 LYS 16 HE3 0.30 -0.27 0.12 -0.04 2.99 3.10 1fryA5 LYS 16 HB2 0.15 0.07 -0.06 -0.04 1.87 1.98 1fryA5 LYS 16 HG2 0.24 -0.41 0.13 -0.04 1.46 1.37 1fryA5 LYS 16 HD2 0.12 0.17 -0.10 -0.04 1.69 1.84 1fryA5 LYS 16 HE2 0.08 0.06 0.02 -0.04 2.99 3.10 1fryA5 TYR 17 H 0.31 -0.42 -0.36 -0.55 8.29 7.27 1fryA5 TYR 17 HA 0.00 0.21 0.59 -0.75 4.56 4.61 1fryA5 TYR 17 HB3 0.00 0.10 0.11 -0.04 2.98 3.15 1fryA5 TYR 17 HD2 -0.01 -0.12 -0.01 -0.04 7.15 6.97 1fryA5 TYR 17 HE2 -0.04 0.02 -0.01 -0.04 6.85 6.78 1fryA5 TYR 17 HB2 0.01 -0.57 -0.47 -0.04 3.06 1.98 1fryA5 GLY 18 H 0.17 0.08 -0.04 -0.55 8.43 8.10 1fryA5 GLY 18 HA2 0.06 0.10 0.37 -0.51 4.01 4.03 1fryA5 GLY 18 HA3 0.06 0.25 0.78 -0.51 4.01 4.58 1fryA5 PRO 19 HA 0.05 0.12 0.48 -0.51 4.44 4.57 1fryA5 PRO 19 HB3 0.06 0.05 0.05 -0.04 2.02 2.15 1fryA5 PRO 19 HG3 0.13 0.09 -0.03 -0.04 2.03 2.18 1fryA5 PRO 19 HD3 0.12 0.42 -0.93 -0.04 3.65 3.22 1fryA5 PRO 19 HB2 0.08 -0.01 0.00 -0.04 2.28 2.31 1fryA5 PRO 19 HG2 0.31 0.02 0.03 -0.04 2.03 2.34 1fryA5 PRO 19 HD2 0.29 -0.02 0.03 -0.04 3.68 3.95 1fryA5 THR 20 H 0.07 0.35 -0.04 -0.55 8.28 8.11 1fryA5 THR 20 HA -0.02 -0.01 0.33 -0.75 4.39 3.93 1fryA5 THR 20 HB 0.02 -0.17 -0.63 -0.04 4.32 3.50 1fryA5 THR 20 HG23 -0.01 0.08 -0.09 -0.04 1.22 1.16 1fryA5 VAL 21 H 0.00 0.15 0.48 -0.55 8.24 8.33 1fryA5 VAL 21 HA 0.01 -0.11 0.42 -0.75 4.13 3.70 1fryA5 VAL 21 HB 0.00 -0.24 0.21 -0.04 2.12 2.05 1fryA5 VAL 21 HG13 0.01 0.09 0.18 -0.04 0.97 1.21 1fryA5 VAL 21 HG23 -0.00 0.00 -0.12 -0.04 0.95 0.79 1fryA5 LEU 22 H 0.00 -0.50 0.22 -0.55 8.37 7.55 1fryA5 LEU 22 HA 0.00 0.09 0.41 -0.75 4.35 4.09 1fryA5 LEU 22 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 1fryA5 LEU 22 HG -0.00 -0.06 0.13 -0.04 1.64 1.67 1fryA5 LEU 22 HD13 -0.01 0.00 0.05 -0.04 0.93 0.94 1fryA5 LEU 22 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 1fryA5 LEU 22 HB2 0.00 0.27 -0.26 -0.04 1.64 1.61 1fryA5 ARG 23 H 0.01 0.34 0.09 -0.55 8.46 8.34 1fryA5 ARG 23 HA 0.00 0.22 0.64 -0.75 4.34 4.45 1fryA5 ARG 23 HB3 0.00 0.01 0.07 -0.04 1.80 1.85 1fryA5 ARG 23 HG3 0.01 0.04 -0.11 -0.04 1.67 1.56 1fryA5 ARG 23 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 1fryA5 ARG 23 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 1fryA5 ARG 23 HG2 0.01 -0.06 -0.13 -0.04 1.67 1.46 1fryA5 ARG 23 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1fryA5 ILE 24 H 0.01 -0.40 -0.28 -0.55 8.25 7.03 1fryA5 ILE 24 HA 0.01 0.32 0.93 -0.75 4.18 4.68 1fryA5 ILE 24 HB 0.01 0.05 -0.02 -0.04 1.89 1.89 1fryA5 ILE 24 HG13 0.01 -0.58 0.15 -0.04 1.21 0.75 1fryA5 ILE 24 HG23 0.01 0.06 -0.09 -0.04 0.93 0.87 1fryA5 ILE 24 HD13 0.02 0.09 -0.10 -0.04 0.88 0.85 1fryA5 ILE 24 HG12 0.01 0.10 -0.11 -0.04 1.49 1.45 1fryA5 ILE 25 H 0.01 -0.47 0.16 -0.55 8.25 7.40 1fryA5 ILE 25 HA 0.00 0.38 0.94 -0.75 4.18 4.76 1fryA5 ILE 25 HB 0.00 -0.31 0.14 -0.04 1.89 1.68 1fryA5 ILE 25 HG13 0.01 -0.18 0.21 -0.04 1.21 1.20 1fryA5 ILE 25 HG23 0.00 0.06 0.10 -0.04 0.93 1.05 1fryA5 ILE 25 HD13 0.01 0.05 0.08 -0.04 0.88 0.98 1fryA5 ILE 25 HG12 0.01 0.10 -0.16 -0.04 1.49 1.40 1fryA5 ARG 26 H 0.00 -0.49 0.12 -0.55 8.46 7.55 1fryA5 ARG 26 HA 0.00 -0.03 0.44 -0.75 4.34 3.99 1fryA5 ARG 26 HB3 0.00 -0.01 0.17 -0.04 1.80 1.92 1fryA5 ARG 26 HG3 0.00 0.07 -0.55 -0.04 1.67 1.16 1fryA5 ARG 26 HD3 0.00 -0.12 -0.09 -0.04 3.22 2.97 1fryA5 ARG 26 HB2 0.00 0.02 0.08 -0.04 1.90 1.96 1fryA5 ARG 26 HG2 0.00 -0.43 -0.64 -0.04 1.67 0.56 1fryA5 ARG 26 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 1fryA5 ILE 27 H 0.00 -0.41 -1.09 -0.55 8.25 6.20 1fryA5 ILE 27 HA 0.00 0.27 0.91 -0.75 4.18 4.61 1fryA5 ILE 27 HB 0.00 -0.19 0.07 -0.04 1.89 1.72 1fryA5 ILE 27 HG13 0.00 0.07 -0.44 -0.04 1.21 0.80 1fryA5 ILE 27 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1fryA5 ILE 27 HD13 0.00 -0.10 0.08 -0.04 0.88 0.82 1fryA5 ILE 27 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.37 1fryA5 ALA 28 H 0.00 -0.08 0.03 -0.55 8.40 7.80 1fryA5 ALA 28 HA 0.00 -0.02 0.31 -0.75 4.34 3.88 1fryA5 ALA 28 HB3 -0.00 0.05 -0.01 -0.04 1.41 1.40 1fryA5 GLY 29 H 0.00 0.02 -0.10 -0.55 8.43 7.80 1fryA5 GLY 29 HA2 0.00 0.21 0.24 -0.51 4.01 3.95 1fryA5 GLY 29 HA3 0.00 0.04 0.12 -0.51 4.01 3.67