============================================================================= 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 1.571 -2.711 -0.444 -99.200 -91.000 TYR 17 0.840 9.768 -1.842 -0.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA12 ARG 1 H 0.07 0.00 0.10 -0.55 8.46 8.07 1fryA12 ARG 1 HA 0.03 -0.02 0.19 -0.75 4.34 3.79 1fryA12 ARG 1 HB3 0.02 0.01 -0.06 -0.04 1.80 1.73 1fryA12 ARG 1 HG3 0.02 -0.00 0.05 -0.04 1.67 1.69 1fryA12 ARG 1 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 1fryA12 ARG 1 HB2 0.02 -0.02 0.06 -0.04 1.90 1.92 1fryA12 ARG 1 HG2 0.01 0.00 -0.02 -0.04 1.67 1.62 1fryA12 ARG 1 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 1fryA12 GLY 2 H 0.04 0.10 0.07 -0.55 8.43 8.10 1fryA12 GLY 2 HA2 0.01 0.09 0.49 -0.51 4.01 4.09 1fryA12 GLY 2 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1fryA12 LEU 3 H 0.00 0.22 0.08 -0.55 8.37 8.12 1fryA12 LEU 3 HA 0.01 0.19 0.89 -0.75 4.35 4.68 1fryA12 LEU 3 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.60 1fryA12 LEU 3 HG -0.01 -0.03 0.23 -0.04 1.64 1.79 1fryA12 LEU 3 HD13 -0.02 0.04 0.01 -0.04 0.93 0.93 1fryA12 LEU 3 HD23 -0.04 -0.00 0.04 -0.04 0.89 0.85 1fryA12 LEU 3 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 1fryA12 ARG 4 H 0.01 0.15 0.09 -0.55 8.46 8.15 1fryA12 ARG 4 HA 0.00 0.25 0.75 -0.75 4.34 4.59 1fryA12 ARG 4 HB3 0.00 0.07 -0.02 -0.04 1.80 1.82 1fryA12 ARG 4 HG3 0.01 0.00 -0.19 -0.04 1.67 1.45 1fryA12 ARG 4 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1fryA12 ARG 4 HB2 0.01 -0.22 0.19 -0.04 1.90 1.83 1fryA12 ARG 4 HG2 0.00 0.07 -0.10 -0.04 1.67 1.61 1fryA12 ARG 4 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 1fryA12 ARG 5 H 0.01 -0.32 0.18 -0.55 8.46 7.77 1fryA12 ARG 5 HA 0.00 -0.00 0.13 -0.75 4.34 3.72 1fryA12 ARG 5 HB3 0.00 0.20 0.42 -0.04 1.80 2.37 1fryA12 ARG 5 HG3 0.00 -0.25 -0.76 -0.04 1.67 0.62 1fryA12 ARG 5 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 1fryA12 ARG 5 HB2 0.00 -0.01 0.17 -0.04 1.90 2.02 1fryA12 ARG 5 HG2 0.00 0.20 -0.29 -0.04 1.67 1.54 1fryA12 ARG 5 HD2 0.00 -0.02 -0.20 -0.04 3.22 2.96 1fryA12 LEU 6 H 0.01 -0.20 0.16 -0.55 8.37 7.79 1fryA12 LEU 6 HA 0.00 0.22 0.54 -0.75 4.35 4.36 1fryA12 LEU 6 HB3 0.00 0.08 0.11 -0.04 1.64 1.80 1fryA12 LEU 6 HG 0.00 -0.10 -0.00 -0.04 1.64 1.50 1fryA12 LEU 6 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1fryA12 LEU 6 HD23 0.00 0.03 0.01 -0.04 0.89 0.90 1fryA12 LEU 6 HB2 0.01 -0.06 0.11 -0.04 1.64 1.65 1fryA12 GLY 7 H 0.01 -0.11 -0.35 -0.55 8.43 7.43 1fryA12 GLY 7 HA2 0.01 0.14 0.31 -0.51 4.01 3.96 1fryA12 GLY 7 HA3 0.01 0.13 0.40 -0.51 4.01 4.04 1fryA12 ARG 8 H 0.02 0.17 0.04 -0.55 8.46 8.14 1fryA12 ARG 8 HA 0.02 0.17 0.77 -0.75 4.34 4.55 1fryA12 ARG 8 HB3 0.05 0.03 0.15 -0.04 1.80 1.99 1fryA12 ARG 8 HG3 0.03 0.04 0.05 -0.04 1.67 1.75 1fryA12 ARG 8 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 1fryA12 ARG 8 HB2 0.03 -0.03 0.20 -0.04 1.90 2.06 1fryA12 ARG 8 HG2 0.04 0.02 0.07 -0.04 1.67 1.77 1fryA12 ARG 8 HD2 0.02 0.05 -0.00 -0.04 3.22 3.24 1fryA12 LYS 9 H 0.01 0.18 0.14 -0.55 8.42 8.19 1fryA12 LYS 9 HA 0.01 0.15 0.81 -0.75 4.32 4.53 1fryA12 LYS 9 HB3 0.00 0.05 -0.12 -0.04 1.79 1.68 1fryA12 LYS 9 HG3 -0.00 -0.00 -0.30 -0.04 1.46 1.11 1fryA12 LYS 9 HD3 -0.00 0.02 -0.39 -0.04 1.68 1.27 1fryA12 LYS 9 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.93 1fryA12 LYS 9 HB2 0.00 -0.21 -0.43 -0.04 1.87 1.19 1fryA12 LYS 9 HG2 -0.01 0.04 -0.37 -0.04 1.46 1.08 1fryA12 LYS 9 HD2 -0.00 0.11 -0.14 -0.04 1.69 1.61 1fryA12 LYS 9 HE2 -0.00 -0.04 -0.14 -0.04 2.99 2.77 1fryA12 ILE 10 H 0.00 0.06 0.16 -0.55 8.25 7.93 1fryA12 ILE 10 HA -0.01 0.09 0.37 -0.75 4.18 3.88 1fryA12 ILE 10 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 1fryA12 ILE 10 HG13 0.00 -0.09 0.15 -0.04 1.21 1.23 1fryA12 ILE 10 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.85 1fryA12 ILE 10 HD13 0.01 0.03 0.05 -0.04 0.88 0.92 1fryA12 ILE 10 HG12 -0.00 0.06 0.07 -0.04 1.49 1.57 1fryA12 ALA 11 H 0.01 0.19 -0.13 -0.55 8.40 7.93 1fryA12 ALA 11 HA -0.05 0.20 0.38 -0.75 4.34 4.11 1fryA12 ALA 11 HB3 -0.00 -0.01 -0.06 -0.04 1.41 1.29 1fryA12 HIS 12 H -0.01 -0.11 0.18 -0.55 8.41 7.93 1fryA12 HIS 12 HA 0.01 0.22 0.70 -0.75 4.63 4.80 1fryA12 HIS 12 HB3 -0.00 0.06 -0.32 -0.04 3.20 2.88 1fryA12 HIS 12 HD2 -0.01 0.03 -0.08 -0.04 6.97 6.87 1fryA12 HIS 12 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 1fryA12 HIS 12 HB2 0.01 0.07 0.05 -0.04 3.26 3.34 1fryA12 GLY 13 H 0.15 0.11 0.20 -0.55 8.43 8.35 1fryA12 GLY 13 HA2 0.32 0.24 0.56 -0.51 4.01 4.63 1fryA12 GLY 13 HA3 0.18 0.14 0.35 -0.51 4.01 4.17 1fryA12 VAL 14 H 0.09 -0.01 -0.19 -0.55 8.24 7.57 1fryA12 VAL 14 HA 0.12 -0.30 0.34 -0.75 4.13 3.53 1fryA12 VAL 14 HB 0.02 -0.04 -0.09 -0.04 2.12 1.97 1fryA12 VAL 14 HG13 0.04 0.02 -0.30 -0.04 0.97 0.69 1fryA12 VAL 14 HG23 0.04 -0.02 -0.41 -0.04 0.95 0.52 1fryA12 LYS 15 H 0.10 0.08 -0.49 -0.55 8.42 7.56 1fryA12 LYS 15 HA 0.05 0.11 0.24 -0.75 4.32 3.96 1fryA12 LYS 15 HB3 0.04 0.05 -0.01 -0.04 1.79 1.82 1fryA12 LYS 15 HG3 0.05 -0.04 -0.09 -0.04 1.46 1.33 1fryA12 LYS 15 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1fryA12 LYS 15 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1fryA12 LYS 15 HB2 0.06 0.16 -0.01 -0.04 1.87 2.04 1fryA12 LYS 15 HG2 0.04 -0.01 -0.11 -0.04 1.46 1.34 1fryA12 LYS 15 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1fryA12 LYS 15 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1fryA12 LYS 16 H 0.15 -0.04 -0.82 -0.55 8.42 7.16 1fryA12 LYS 16 HA 0.03 0.22 0.85 -0.75 4.32 4.66 1fryA12 LYS 16 HB3 0.03 0.01 0.00 -0.04 1.79 1.80 1fryA12 LYS 16 HG3 0.12 -0.02 0.03 -0.04 1.46 1.55 1fryA12 LYS 16 HD3 0.10 -0.12 -0.04 -0.04 1.68 1.59 1fryA12 LYS 16 HE3 -0.05 -0.09 -0.04 -0.04 2.99 2.77 1fryA12 LYS 16 HB2 0.05 0.00 -0.03 -0.04 1.87 1.85 1fryA12 LYS 16 HG2 0.27 0.10 0.18 -0.04 1.46 1.96 1fryA12 LYS 16 HD2 0.05 0.04 -0.44 -0.04 1.69 1.31 1fryA12 LYS 16 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1fryA12 TYR 17 H 0.33 0.88 0.28 -0.55 8.29 9.23 1fryA12 TYR 17 HA 0.02 0.12 0.65 -0.75 4.56 4.60 1fryA12 TYR 17 HB3 0.02 -0.11 0.06 -0.04 2.98 2.91 1fryA12 TYR 17 HD2 0.03 0.04 0.07 -0.04 7.15 7.26 1fryA12 TYR 17 HE2 0.03 0.01 0.01 -0.04 6.85 6.85 1fryA12 TYR 17 HB2 0.03 0.01 0.05 -0.04 3.06 3.12 1fryA12 GLY 18 H 0.18 -0.19 0.09 -0.55 8.43 7.96 1fryA12 GLY 18 HA2 0.06 0.13 0.30 -0.51 4.01 4.00 1fryA12 GLY 18 HA3 0.06 0.22 0.78 -0.51 4.01 4.57 1fryA12 PRO 19 HA 0.03 0.19 0.56 -0.51 4.44 4.71 1fryA12 PRO 19 HB3 0.04 0.12 0.07 -0.04 2.02 2.21 1fryA12 PRO 19 HG3 0.12 0.16 0.01 -0.04 2.03 2.28 1fryA12 PRO 19 HD3 0.12 0.39 -0.42 -0.04 3.65 3.70 1fryA12 PRO 19 HB2 0.03 -0.12 0.11 -0.04 2.28 2.25 1fryA12 PRO 19 HG2 0.14 -0.03 0.09 -0.04 2.03 2.19 1fryA12 PRO 19 HD2 0.25 -0.10 -0.06 -0.04 3.68 3.73 1fryA12 THR 20 H -0.01 0.19 0.07 -0.55 8.28 7.98 1fryA12 THR 20 HA -0.12 0.07 0.30 -0.75 4.39 3.89 1fryA12 THR 20 HB -0.02 -0.17 -0.29 -0.04 4.32 3.80 1fryA12 THR 20 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.05 1fryA12 VAL 21 H -0.02 -0.07 -0.66 -0.55 8.24 6.94 1fryA12 VAL 21 HA -0.02 -0.05 0.34 -0.75 4.13 3.64 1fryA12 VAL 21 HB -0.01 -0.01 0.12 -0.04 2.12 2.17 1fryA12 VAL 21 HG13 -0.01 0.02 0.00 -0.04 0.97 0.94 1fryA12 VAL 21 HG23 -0.02 -0.02 -0.27 -0.04 0.95 0.60 1fryA12 LEU 22 H -0.02 -0.50 0.23 -0.55 8.37 7.53 1fryA12 LEU 22 HA -0.03 0.10 0.46 -0.75 4.35 4.13 1fryA12 LEU 22 HB3 -0.04 0.02 0.12 -0.04 1.64 1.70 1fryA12 LEU 22 HG -0.05 -0.03 0.21 -0.04 1.64 1.73 1fryA12 LEU 22 HD13 -0.09 -0.01 0.07 -0.04 0.93 0.86 1fryA12 LEU 22 HD23 -0.04 -0.01 0.04 -0.04 0.89 0.84 1fryA12 LEU 22 HB2 -0.05 0.30 -0.23 -0.04 1.64 1.62 1fryA12 ARG 23 H -0.03 0.30 0.16 -0.55 8.46 8.33 1fryA12 ARG 23 HA -0.02 0.27 0.81 -0.75 4.34 4.66 1fryA12 ARG 23 HB3 -0.01 0.04 0.19 -0.04 1.80 1.98 1fryA12 ARG 23 HG3 -0.02 0.08 0.05 -0.04 1.67 1.74 1fryA12 ARG 23 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1fryA12 ARG 23 HB2 -0.02 0.04 0.10 -0.04 1.90 1.98 1fryA12 ARG 23 HG2 -0.03 -0.11 -0.04 -0.04 1.67 1.45 1fryA12 ARG 23 HD2 -0.02 0.03 0.04 -0.04 3.22 3.23 1fryA12 ILE 24 H -0.02 -0.48 -0.13 -0.55 8.25 7.07 1fryA12 ILE 24 HA -0.01 0.33 0.93 -0.75 4.18 4.69 1fryA12 ILE 24 HB -0.00 0.07 -0.00 -0.04 1.89 1.91 1fryA12 ILE 24 HG13 -0.01 -0.55 0.18 -0.04 1.21 0.79 1fryA12 ILE 24 HG23 -0.00 0.05 -0.12 -0.04 0.93 0.81 1fryA12 ILE 24 HD13 -0.00 0.04 -0.01 -0.04 0.88 0.87 1fryA12 ILE 24 HG12 -0.01 0.06 -0.03 -0.04 1.49 1.46 1fryA12 ILE 25 H -0.01 -0.47 0.18 -0.55 8.25 7.40 1fryA12 ILE 25 HA -0.01 0.41 0.96 -0.75 4.18 4.79 1fryA12 ILE 25 HB -0.01 -0.30 0.11 -0.04 1.89 1.66 1fryA12 ILE 25 HG13 -0.01 -0.20 0.15 -0.04 1.21 1.11 1fryA12 ILE 25 HG23 -0.00 0.05 0.09 -0.04 0.93 1.02 1fryA12 ILE 25 HD13 0.00 0.04 0.02 -0.04 0.88 0.90 1fryA12 ILE 25 HG12 -0.00 0.13 -0.20 -0.04 1.49 1.38 1fryA12 ARG 26 H -0.02 -0.50 0.12 -0.55 8.46 7.51 1fryA12 ARG 26 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 1fryA12 ARG 26 HB3 -0.01 0.10 0.21 -0.04 1.80 2.05 1fryA12 ARG 26 HG3 -0.01 0.13 -0.67 -0.04 1.67 1.08 1fryA12 ARG 26 HD3 -0.01 -0.14 -0.08 -0.04 3.22 2.95 1fryA12 ARG 26 HB2 -0.01 0.04 0.09 -0.04 1.90 1.98 1fryA12 ARG 26 HG2 -0.01 -0.53 -0.68 -0.04 1.67 0.41 1fryA12 ARG 26 HD2 -0.01 0.03 0.08 -0.04 3.22 3.28 1fryA12 ILE 27 H -0.01 -0.42 -1.13 -0.55 8.25 6.13 1fryA12 ILE 27 HA -0.01 0.28 0.90 -0.75 4.18 4.60 1fryA12 ILE 27 HB -0.00 -0.19 0.05 -0.04 1.89 1.71 1fryA12 ILE 27 HG13 -0.01 0.05 -0.47 -0.04 1.21 0.74 1fryA12 ILE 27 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 1fryA12 ILE 27 HD13 -0.00 -0.10 0.07 -0.04 0.88 0.81 1fryA12 ILE 27 HG12 -0.00 -0.04 -0.04 -0.04 1.49 1.37 1fryA12 ALA 28 H -0.01 -0.09 0.01 -0.55 8.40 7.77 1fryA12 ALA 28 HA -0.00 -0.06 0.27 -0.75 4.34 3.80 1fryA12 ALA 28 HB3 -0.01 0.04 -0.13 -0.04 1.41 1.27 1fryA12 GLY 29 H 0.00 0.03 -0.16 -0.55 8.43 7.76 1fryA12 GLY 29 HA2 0.00 0.29 0.59 -0.51 4.01 4.39 1fryA12 GLY 29 HA3 0.00 0.08 0.06 -0.51 4.01 3.64