============================================================================= 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 1.408 -2.150 0.307 -99.200 -91.000 TYR 17 0.840 9.222 -1.869 -0.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA7 ARG 1 H -0.00 0.00 0.11 -0.55 8.46 8.01 1fryA7 ARG 1 HA -0.00 -0.02 0.09 -0.75 4.34 3.65 1fryA7 ARG 1 HB3 -0.00 -0.13 0.04 -0.04 1.80 1.66 1fryA7 ARG 1 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 1fryA7 ARG 1 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1fryA7 ARG 1 HB2 -0.00 0.00 -0.01 -0.04 1.90 1.85 1fryA7 ARG 1 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 1fryA7 ARG 1 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 1fryA7 GLY 2 H -0.00 0.10 -0.07 -0.55 8.43 7.91 1fryA7 GLY 2 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1fryA7 GLY 2 HA3 -0.01 0.25 0.78 -0.51 4.01 4.53 1fryA7 LEU 3 H -0.00 0.14 0.09 -0.55 8.37 8.04 1fryA7 LEU 3 HA -0.00 0.07 0.35 -0.75 4.35 4.02 1fryA7 LEU 3 HB3 -0.00 -0.14 0.10 -0.04 1.64 1.56 1fryA7 LEU 3 HG -0.00 0.05 0.04 -0.04 1.64 1.68 1fryA7 LEU 3 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 1fryA7 LEU 3 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 1fryA7 LEU 3 HB2 -0.01 0.03 -0.23 -0.04 1.64 1.39 1fryA7 ARG 4 H -0.00 -0.05 0.24 -0.55 8.46 8.09 1fryA7 ARG 4 HA 0.00 -0.17 0.44 -0.75 4.34 3.85 1fryA7 ARG 4 HB3 0.00 0.16 0.50 -0.04 1.80 2.43 1fryA7 ARG 4 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 1fryA7 ARG 4 HD3 0.00 -0.16 -0.25 -0.04 3.22 2.77 1fryA7 ARG 4 HB2 -0.00 0.05 -0.41 -0.04 1.90 1.50 1fryA7 ARG 4 HG2 0.00 -0.07 0.02 -0.04 1.67 1.58 1fryA7 ARG 4 HD2 0.00 0.06 -0.15 -0.04 3.22 3.08 1fryA7 ARG 5 H 0.00 -0.24 0.22 -0.55 8.46 7.89 1fryA7 ARG 5 HA 0.00 0.20 0.48 -0.75 4.34 4.27 1fryA7 ARG 5 HB3 0.00 -0.07 -0.10 -0.04 1.80 1.59 1fryA7 ARG 5 HG3 0.00 0.05 0.01 -0.04 1.67 1.69 1fryA7 ARG 5 HD3 0.00 0.00 -0.21 -0.04 3.22 2.97 1fryA7 ARG 5 HB2 0.00 0.22 -0.27 -0.04 1.90 1.82 1fryA7 ARG 5 HG2 0.00 0.00 0.11 -0.04 1.67 1.75 1fryA7 ARG 5 HD2 0.00 -0.04 -0.14 -0.04 3.22 3.00 1fryA7 LEU 6 H 0.00 0.01 0.18 -0.55 8.37 8.01 1fryA7 LEU 6 HA 0.01 0.24 0.48 -0.75 4.35 4.32 1fryA7 LEU 6 HB3 0.01 0.13 0.11 -0.04 1.64 1.84 1fryA7 LEU 6 HG 0.00 -0.07 0.01 -0.04 1.64 1.54 1fryA7 LEU 6 HD13 0.00 0.02 -0.00 -0.04 0.93 0.90 1fryA7 LEU 6 HD23 0.00 0.04 0.01 -0.04 0.89 0.90 1fryA7 LEU 6 HB2 0.00 -0.12 0.03 -0.04 1.64 1.51 1fryA7 GLY 7 H 0.01 -0.15 -0.56 -0.55 8.43 7.18 1fryA7 GLY 7 HA2 0.01 -0.00 0.24 -0.51 4.01 3.75 1fryA7 GLY 7 HA3 0.01 0.19 0.34 -0.51 4.01 4.04 1fryA7 ARG 8 H 0.01 -0.16 -0.66 -0.55 8.46 7.10 1fryA7 ARG 8 HA 0.03 0.24 0.64 -0.75 4.34 4.50 1fryA7 ARG 8 HB3 0.04 -0.02 0.19 -0.04 1.80 1.98 1fryA7 ARG 8 HG3 0.03 0.30 0.01 -0.04 1.67 1.97 1fryA7 ARG 8 HD3 0.04 -0.03 0.02 -0.04 3.22 3.20 1fryA7 ARG 8 HB2 0.02 0.08 -0.09 -0.04 1.90 1.87 1fryA7 ARG 8 HG2 0.06 -0.03 0.12 -0.04 1.67 1.79 1fryA7 ARG 8 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 1fryA7 LYS 9 H 0.01 -0.10 0.06 -0.55 8.42 7.83 1fryA7 LYS 9 HA -0.03 0.31 0.89 -0.75 4.32 4.73 1fryA7 LYS 9 HB3 -0.01 -0.13 0.12 -0.04 1.79 1.74 1fryA7 LYS 9 HG3 -0.02 0.10 0.00 -0.04 1.46 1.50 1fryA7 LYS 9 HD3 -0.01 -0.12 -0.06 -0.04 1.68 1.45 1fryA7 LYS 9 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1fryA7 LYS 9 HB2 -0.01 -0.05 -0.07 -0.04 1.87 1.70 1fryA7 LYS 9 HG2 -0.01 0.11 -0.19 -0.04 1.46 1.33 1fryA7 LYS 9 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 1fryA7 LYS 9 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1fryA7 ILE 10 H 0.00 -0.13 0.13 -0.55 8.25 7.70 1fryA7 ILE 10 HA -0.01 0.17 0.40 -0.75 4.18 3.99 1fryA7 ILE 10 HB 0.01 -0.03 0.11 -0.04 1.89 1.94 1fryA7 ILE 10 HG13 0.00 -0.22 0.12 -0.04 1.21 1.07 1fryA7 ILE 10 HG23 0.01 0.02 -0.06 -0.04 0.93 0.85 1fryA7 ILE 10 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 1fryA7 ILE 10 HG12 0.00 0.10 0.01 -0.04 1.49 1.56 1fryA7 ALA 11 H 0.02 0.16 -0.08 -0.55 8.40 7.95 1fryA7 ALA 11 HA 0.00 0.20 0.47 -0.75 4.34 4.26 1fryA7 ALA 11 HB3 0.05 0.01 -0.10 -0.04 1.41 1.33 1fryA7 HIS 12 H 0.22 -0.06 0.12 -0.55 8.41 8.14 1fryA7 HIS 12 HA 0.01 0.17 0.52 -0.75 4.63 4.58 1fryA7 HIS 12 HB3 0.02 0.13 -0.39 -0.04 3.20 2.91 1fryA7 HIS 12 HD2 0.01 0.05 -0.03 -0.04 6.97 6.95 1fryA7 HIS 12 HE1 0.10 0.11 0.04 -0.04 7.75 7.95 1fryA7 HIS 12 HB2 0.01 0.06 0.08 -0.04 3.26 3.37 1fryA7 GLY 13 H 2.58 0.32 0.18 -0.55 8.43 10.96 1fryA7 GLY 13 HA2 -0.20 0.16 0.45 -0.51 4.01 3.91 1fryA7 GLY 13 HA3 0.26 0.18 0.33 -0.51 4.01 4.28 1fryA7 VAL 14 H 0.21 -0.07 -0.38 -0.55 8.24 7.45 1fryA7 VAL 14 HA 0.16 -0.31 0.17 -0.75 4.13 3.39 1fryA7 VAL 14 HB 0.10 0.02 -0.31 -0.04 2.12 1.88 1fryA7 VAL 14 HG13 0.08 -0.06 -0.10 -0.04 0.97 0.85 1fryA7 VAL 14 HG23 0.05 0.10 -0.18 -0.04 0.95 0.89 1fryA7 LYS 15 H 0.05 0.24 -0.37 -0.55 8.42 7.78 1fryA7 LYS 15 HA 0.02 0.10 0.27 -0.75 4.32 3.95 1fryA7 LYS 15 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1fryA7 LYS 15 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.35 1fryA7 LYS 15 HD3 0.02 0.16 0.06 -0.04 1.68 1.88 1fryA7 LYS 15 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1fryA7 LYS 15 HB2 -0.02 0.14 0.04 -0.04 1.87 2.00 1fryA7 LYS 15 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1fryA7 LYS 15 HD2 0.05 -0.20 -0.11 -0.04 1.69 1.38 1fryA7 LYS 15 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1fryA7 LYS 16 H -0.03 0.05 -0.81 -0.55 8.42 7.08 1fryA7 LYS 16 HA -0.07 0.20 0.85 -0.75 4.32 4.54 1fryA7 LYS 16 HB3 -0.15 -0.00 -0.00 -0.04 1.79 1.59 1fryA7 LYS 16 HG3 -0.27 -0.04 0.01 -0.04 1.46 1.13 1fryA7 LYS 16 HD3 -0.07 -0.02 0.01 -0.04 1.68 1.56 1fryA7 LYS 16 HE3 -0.13 0.00 -0.07 -0.04 2.99 2.74 1fryA7 LYS 16 HB2 -0.31 -0.02 -0.04 -0.04 1.87 1.46 1fryA7 LYS 16 HG2 -0.21 0.19 0.23 -0.04 1.46 1.63 1fryA7 LYS 16 HD2 -0.09 0.03 -0.44 -0.04 1.69 1.15 1fryA7 LYS 16 HE2 -0.25 -0.08 -0.11 -0.04 2.99 2.51 1fryA7 TYR 17 H 0.04 1.11 0.30 -0.55 8.29 9.20 1fryA7 TYR 17 HA 0.01 0.10 0.62 -0.75 4.56 4.54 1fryA7 TYR 17 HB3 0.02 -0.08 -0.04 -0.04 2.98 2.84 1fryA7 TYR 17 HD2 0.04 0.02 -0.07 -0.04 7.15 7.10 1fryA7 TYR 17 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.79 1fryA7 TYR 17 HB2 0.03 -0.01 -0.10 -0.04 3.06 2.94 1fryA7 GLY 18 H 0.18 -0.17 0.04 -0.55 8.43 7.94 1fryA7 GLY 18 HA2 0.06 0.15 0.30 -0.51 4.01 4.01 1fryA7 GLY 18 HA3 0.07 0.14 0.64 -0.51 4.01 4.34 1fryA7 PRO 19 HA 0.02 0.21 0.56 -0.51 4.44 4.72 1fryA7 PRO 19 HB3 -0.01 0.14 0.09 -0.04 2.02 2.19 1fryA7 PRO 19 HG3 -0.05 0.15 -0.01 -0.04 2.03 2.08 1fryA7 PRO 19 HD3 0.06 0.30 -0.22 -0.04 3.65 3.75 1fryA7 PRO 19 HB2 -0.02 -0.22 0.17 -0.04 2.28 2.18 1fryA7 PRO 19 HG2 -0.08 -0.11 -0.00 -0.04 2.03 1.79 1fryA7 PRO 19 HD2 0.15 -0.07 -0.03 -0.04 3.68 3.68 1fryA7 THR 20 H 0.02 0.02 0.08 -0.55 8.28 7.85 1fryA7 THR 20 HA 0.09 -0.16 0.37 -0.75 4.39 3.94 1fryA7 THR 20 HB 0.03 0.34 0.43 -0.04 4.32 5.08 1fryA7 THR 20 HG23 0.00 -0.03 -0.23 -0.04 1.22 0.92 1fryA7 VAL 21 H -0.02 0.04 0.12 -0.55 8.24 7.84 1fryA7 VAL 21 HA -0.02 0.17 0.41 -0.75 4.13 3.93 1fryA7 VAL 21 HB -0.04 -0.29 0.26 -0.04 2.12 2.01 1fryA7 VAL 21 HG13 -0.03 0.05 0.12 -0.04 0.97 1.07 1fryA7 VAL 21 HG23 -0.11 0.05 -0.07 -0.04 0.95 0.79 1fryA7 LEU 22 H -0.06 -0.18 0.22 -0.55 8.37 7.80 1fryA7 LEU 22 HA -0.05 0.01 0.50 -0.75 4.35 4.06 1fryA7 LEU 22 HB3 0.02 0.09 0.06 -0.04 1.64 1.76 1fryA7 LEU 22 HG -0.34 -0.11 -0.09 -0.04 1.64 1.06 1fryA7 LEU 22 HD13 -0.80 0.05 -0.26 -0.04 0.93 -0.12 1fryA7 LEU 22 HD23 -0.91 0.05 -0.03 -0.04 0.89 -0.04 1fryA7 LEU 22 HB2 -0.00 0.30 0.02 -0.04 1.64 1.92 1fryA7 ARG 23 H 0.05 0.19 0.14 -0.55 8.46 8.29 1fryA7 ARG 23 HA 0.06 0.07 0.31 -0.75 4.34 4.03 1fryA7 ARG 23 HB3 0.14 0.06 0.17 -0.04 1.80 2.12 1fryA7 ARG 23 HG3 0.14 0.03 -0.02 -0.04 1.67 1.78 1fryA7 ARG 23 HD3 0.07 0.01 0.08 -0.04 3.22 3.33 1fryA7 ARG 23 HB2 0.23 0.11 -0.31 -0.04 1.90 1.88 1fryA7 ARG 23 HG2 0.12 -0.07 0.05 -0.04 1.67 1.74 1fryA7 ARG 23 HD2 0.08 0.03 0.04 -0.04 3.22 3.32 1fryA7 ILE 24 H 0.01 -0.55 -1.24 -0.55 8.25 5.93 1fryA7 ILE 24 HA -0.01 0.24 0.74 -0.75 4.18 4.39 1fryA7 ILE 24 HB -0.05 0.01 -0.01 -0.04 1.89 1.80 1fryA7 ILE 24 HG13 -0.02 -0.65 0.04 -0.04 1.21 0.53 1fryA7 ILE 24 HG23 -0.12 0.03 -0.19 -0.04 0.93 0.61 1fryA7 ILE 24 HD13 -0.06 0.08 -0.10 -0.04 0.88 0.77 1fryA7 ILE 24 HG12 -0.02 0.61 -0.19 -0.04 1.49 1.85 1fryA7 ILE 25 H -0.02 -0.23 0.08 -0.55 8.25 7.53 1fryA7 ILE 25 HA -0.02 0.42 0.96 -0.75 4.18 4.79 1fryA7 ILE 25 HB -0.03 -0.37 0.14 -0.04 1.89 1.59 1fryA7 ILE 25 HG13 -0.03 -0.17 0.12 -0.04 1.21 1.09 1fryA7 ILE 25 HG23 -0.02 0.07 0.09 -0.04 0.93 1.03 1fryA7 ILE 25 HD13 -0.02 0.05 -0.02 -0.04 0.88 0.85 1fryA7 ILE 25 HG12 -0.03 0.07 -0.33 -0.04 1.49 1.16 1fryA7 ARG 26 H -0.03 -0.32 0.20 -0.55 8.46 7.76 1fryA7 ARG 26 HA -0.05 -0.04 0.39 -0.75 4.34 3.88 1fryA7 ARG 26 HB3 -0.01 0.05 0.15 -0.04 1.80 1.95 1fryA7 ARG 26 HG3 -0.00 0.23 -0.47 -0.04 1.67 1.39 1fryA7 ARG 26 HD3 0.03 -0.22 0.02 -0.04 3.22 3.01 1fryA7 ARG 26 HB2 -0.01 0.21 0.04 -0.04 1.90 2.10 1fryA7 ARG 26 HG2 -0.00 -0.41 -0.33 -0.04 1.67 0.89 1fryA7 ARG 26 HD2 0.01 0.08 0.02 -0.04 3.22 3.29 1fryA7 ILE 27 H -0.03 -0.39 -0.98 -0.55 8.25 6.29 1fryA7 ILE 27 HA -0.03 0.30 0.94 -0.75 4.18 4.64 1fryA7 ILE 27 HB -0.02 -0.17 0.11 -0.04 1.89 1.76 1fryA7 ILE 27 HG13 -0.02 0.05 -0.41 -0.04 1.21 0.80 1fryA7 ILE 27 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 1fryA7 ILE 27 HD13 -0.01 -0.08 0.07 -0.04 0.88 0.81 1fryA7 ILE 27 HG12 -0.01 -0.02 -0.00 -0.04 1.49 1.42 1fryA7 ALA 28 H -0.03 -0.04 0.08 -0.55 8.40 7.86 1fryA7 ALA 28 HA -0.03 -0.02 0.32 -0.75 4.34 3.86 1fryA7 ALA 28 HB3 -0.05 0.01 -0.03 -0.04 1.41 1.30 1fryA7 GLY 29 H -0.02 0.01 -0.21 -0.55 8.43 7.66 1fryA7 GLY 29 HA2 -0.01 0.29 0.56 -0.51 4.01 4.34 1fryA7 GLY 29 HA3 -0.01 0.07 0.07 -0.51 4.01 3.63