============================================================================= 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 -2.546 -3.150 4.037 -99.200 -91.000 TYR 17 0.840 3.903 -2.793 -0.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA40 ARG 1 H 0.00 0.00 0.18 -0.55 8.46 8.09 1fryA40 ARG 1 HA 0.00 -0.02 0.14 -0.75 4.34 3.71 1fryA40 ARG 1 HB3 0.00 -0.09 0.05 -0.04 1.80 1.72 1fryA40 ARG 1 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 1fryA40 ARG 1 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1fryA40 ARG 1 HB2 0.00 -0.02 -0.05 -0.04 1.90 1.79 1fryA40 ARG 1 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 1fryA40 ARG 1 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1fryA40 GLY 2 H 0.00 0.16 -0.06 -0.55 8.43 7.98 1fryA40 GLY 2 HA2 0.00 0.12 0.60 -0.51 4.01 4.23 1fryA40 GLY 2 HA3 -0.00 0.07 0.34 -0.51 4.01 3.90 1fryA40 LEU 3 H 0.00 0.21 -0.07 -0.55 8.37 7.97 1fryA40 LEU 3 HA 0.00 0.16 0.72 -0.75 4.35 4.48 1fryA40 LEU 3 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 1fryA40 LEU 3 HG -0.00 0.29 0.17 -0.04 1.64 2.06 1fryA40 LEU 3 HD13 0.00 -0.07 -0.13 -0.04 0.93 0.69 1fryA40 LEU 3 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 1fryA40 LEU 3 HB2 0.00 -0.07 0.01 -0.04 1.64 1.53 1fryA40 ARG 4 H 0.00 0.40 0.14 -0.55 8.46 8.45 1fryA40 ARG 4 HA -0.00 0.10 0.35 -0.75 4.34 4.03 1fryA40 ARG 4 HB3 0.00 0.29 -0.05 -0.04 1.80 1.99 1fryA40 ARG 4 HG3 -0.00 -0.17 -0.29 -0.04 1.67 1.16 1fryA40 ARG 4 HD3 0.01 0.05 -0.21 -0.04 3.22 3.02 1fryA40 ARG 4 HB2 -0.00 -0.28 0.18 -0.04 1.90 1.76 1fryA40 ARG 4 HG2 0.00 0.10 -0.43 -0.04 1.67 1.31 1fryA40 ARG 4 HD2 0.02 0.05 -0.13 -0.04 3.22 3.12 1fryA40 ARG 5 H -0.01 -0.13 0.10 -0.55 8.46 7.87 1fryA40 ARG 5 HA -0.01 0.13 0.32 -0.75 4.34 4.02 1fryA40 ARG 5 HB3 -0.00 0.23 0.08 -0.04 1.80 2.06 1fryA40 ARG 5 HG3 -0.01 0.06 -0.12 -0.04 1.67 1.56 1fryA40 ARG 5 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.08 1fryA40 ARG 5 HB2 -0.01 0.03 -0.02 -0.04 1.90 1.87 1fryA40 ARG 5 HG2 -0.01 -0.29 -0.09 -0.04 1.67 1.24 1fryA40 ARG 5 HD2 -0.00 0.02 -0.28 -0.04 3.22 2.92 1fryA40 LEU 6 H -0.01 0.02 0.14 -0.55 8.37 7.98 1fryA40 LEU 6 HA -0.02 0.19 0.58 -0.75 4.35 4.35 1fryA40 LEU 6 HB3 -0.01 0.09 0.05 -0.04 1.64 1.72 1fryA40 LEU 6 HG -0.01 -0.07 -0.00 -0.04 1.64 1.52 1fryA40 LEU 6 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 1fryA40 LEU 6 HD23 -0.01 0.03 0.01 -0.04 0.89 0.87 1fryA40 LEU 6 HB2 -0.01 -0.08 0.17 -0.04 1.64 1.67 1fryA40 GLY 7 H -0.02 -0.06 0.02 -0.55 8.43 7.82 1fryA40 GLY 7 HA2 -0.03 0.11 0.31 -0.51 4.01 3.88 1fryA40 GLY 7 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.79 1fryA40 ARG 8 H -0.03 0.13 -0.12 -0.55 8.46 7.89 1fryA40 ARG 8 HA -0.15 0.21 0.93 -0.75 4.34 4.57 1fryA40 ARG 8 HB3 -0.85 -0.04 -0.01 -0.04 1.80 0.85 1fryA40 ARG 8 HG3 -0.19 0.12 -0.43 -0.04 1.67 1.12 1fryA40 ARG 8 HD3 0.02 0.06 -0.04 -0.04 3.22 3.22 1fryA40 ARG 8 HB2 0.02 0.04 0.13 -0.04 1.90 2.05 1fryA40 ARG 8 HG2 -0.39 0.02 -0.06 -0.04 1.67 1.20 1fryA40 ARG 8 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1fryA40 LYS 9 H -0.05 0.09 -0.15 -0.55 8.42 7.76 1fryA40 LYS 9 HA 0.01 0.25 0.74 -0.75 4.32 4.56 1fryA40 LYS 9 HB3 -0.01 0.19 -0.02 -0.04 1.79 1.91 1fryA40 LYS 9 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.41 1fryA40 LYS 9 HD3 -0.01 0.02 -0.18 -0.04 1.68 1.47 1fryA40 LYS 9 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.91 1fryA40 LYS 9 HB2 -0.00 -0.06 -0.30 -0.04 1.87 1.47 1fryA40 LYS 9 HG2 -0.00 0.08 -0.18 -0.04 1.46 1.32 1fryA40 LYS 9 HD2 -0.01 0.08 0.07 -0.04 1.69 1.79 1fryA40 LYS 9 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 1fryA40 ILE 10 H -0.02 0.11 0.11 -0.55 8.25 7.89 1fryA40 ILE 10 HA -0.01 0.10 0.42 -0.75 4.18 3.94 1fryA40 ILE 10 HB -0.03 -0.10 0.17 -0.04 1.89 1.90 1fryA40 ILE 10 HG13 -0.02 0.04 0.17 -0.04 1.21 1.36 1fryA40 ILE 10 HG23 -0.01 0.00 -0.03 -0.04 0.93 0.85 1fryA40 ILE 10 HD13 -0.02 0.01 0.08 -0.04 0.88 0.90 1fryA40 ILE 10 HG12 -0.01 0.02 0.08 -0.04 1.49 1.53 1fryA40 ALA 11 H -0.04 -0.04 -0.14 -0.55 8.40 7.64 1fryA40 ALA 11 HA 0.00 0.18 0.55 -0.75 4.34 4.32 1fryA40 ALA 11 HB3 -0.03 -0.02 0.14 -0.04 1.41 1.46 1fryA40 HIS 12 H 0.03 0.04 0.08 -0.55 8.41 8.02 1fryA40 HIS 12 HA -0.10 -0.12 0.42 -0.75 4.63 4.08 1fryA40 HIS 12 HB3 -0.12 0.15 -0.04 -0.04 3.20 3.14 1fryA40 HIS 12 HD2 -0.05 0.14 -0.01 -0.04 6.97 7.00 1fryA40 HIS 12 HE1 -0.02 0.03 0.00 -0.04 7.75 7.72 1fryA40 HIS 12 HB2 -0.06 -0.01 -0.56 -0.04 3.26 2.58 1fryA40 GLY 13 H -0.16 -0.07 0.14 -0.55 8.43 7.79 1fryA40 GLY 13 HA2 -1.01 0.06 0.33 -0.51 4.01 2.88 1fryA40 GLY 13 HA3 -0.29 0.38 0.72 -0.51 4.01 4.32 1fryA40 VAL 14 H 0.02 -0.23 -0.22 -0.55 8.24 7.26 1fryA40 VAL 14 HA 0.09 0.25 0.87 -0.75 4.13 4.58 1fryA40 VAL 14 HB 0.02 0.20 -0.28 -0.04 2.12 2.02 1fryA40 VAL 14 HG13 0.02 -0.04 -0.15 -0.04 0.97 0.76 1fryA40 VAL 14 HG23 0.03 0.02 0.01 -0.04 0.95 0.98 1fryA40 LYS 15 H 0.05 -0.06 0.09 -0.55 8.42 7.95 1fryA40 LYS 15 HA 0.04 0.25 0.50 -0.75 4.32 4.35 1fryA40 LYS 15 HB3 0.04 -0.23 0.18 -0.04 1.79 1.74 1fryA40 LYS 15 HG3 0.05 0.04 -0.32 -0.04 1.46 1.19 1fryA40 LYS 15 HD3 0.02 0.03 0.12 -0.04 1.68 1.82 1fryA40 LYS 15 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1fryA40 LYS 15 HB2 0.02 0.10 0.11 -0.04 1.87 2.06 1fryA40 LYS 15 HG2 0.02 0.01 -0.00 -0.04 1.46 1.45 1fryA40 LYS 15 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 1fryA40 LYS 15 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 1fryA40 LYS 16 H 0.11 -0.32 -0.06 -0.55 8.42 7.60 1fryA40 LYS 16 HA 0.09 0.33 0.85 -0.75 4.32 4.85 1fryA40 LYS 16 HB3 0.11 0.12 0.03 -0.04 1.79 2.01 1fryA40 LYS 16 HG3 0.13 0.14 0.03 -0.04 1.46 1.72 1fryA40 LYS 16 HD3 0.10 -0.28 0.00 -0.04 1.68 1.46 1fryA40 LYS 16 HE3 0.10 0.13 -0.02 -0.04 2.99 3.15 1fryA40 LYS 16 HB2 0.20 0.10 -0.06 -0.04 1.87 2.07 1fryA40 LYS 16 HG2 0.10 -0.39 0.15 -0.04 1.46 1.29 1fryA40 LYS 16 HD2 0.09 0.22 -0.27 -0.04 1.69 1.69 1fryA40 LYS 16 HE2 0.35 0.07 0.02 -0.04 2.99 3.39 1fryA40 TYR 17 H 0.25 -0.35 -0.27 -0.55 8.29 7.37 1fryA40 TYR 17 HA 0.00 0.27 0.50 -0.75 4.56 4.57 1fryA40 TYR 17 HB3 0.00 0.21 -0.13 -0.04 2.98 3.03 1fryA40 TYR 17 HD2 -0.01 -0.01 -0.13 -0.04 7.15 6.97 1fryA40 TYR 17 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 1fryA40 TYR 17 HB2 0.01 -0.55 -0.63 -0.04 3.06 1.85 1fryA40 GLY 18 H 0.14 -0.30 -0.31 -0.55 8.43 7.41 1fryA40 GLY 18 HA2 0.06 -0.02 0.30 -0.51 4.01 3.84 1fryA40 GLY 18 HA3 0.06 0.22 0.35 -0.51 4.01 4.12 1fryA40 PRO 19 HA 0.02 0.09 0.47 -0.51 4.44 4.50 1fryA40 PRO 19 HB3 0.02 -0.01 0.01 -0.04 2.02 2.00 1fryA40 PRO 19 HG3 0.04 0.25 -0.04 -0.04 2.03 2.24 1fryA40 PRO 19 HD3 0.06 0.55 -0.26 -0.04 3.65 3.97 1fryA40 PRO 19 HB2 0.02 0.02 -0.10 -0.04 2.28 2.18 1fryA40 PRO 19 HG2 0.05 0.07 -0.14 -0.04 2.03 1.97 1fryA40 PRO 19 HD2 0.10 -0.30 -1.64 -0.04 3.68 1.80 1fryA40 THR 20 H 0.03 0.21 -0.50 -0.55 8.28 7.48 1fryA40 THR 20 HA -0.02 0.12 0.75 -0.75 4.39 4.49 1fryA40 THR 20 HB -0.00 0.35 0.20 -0.04 4.32 4.83 1fryA40 THR 20 HG23 -0.12 -0.03 0.01 -0.04 1.22 1.04 1fryA40 VAL 21 H -0.02 0.30 -0.29 -0.55 8.24 7.69 1fryA40 VAL 21 HA -0.02 -0.00 0.32 -0.75 4.13 3.67 1fryA40 VAL 21 HB -0.01 -0.12 0.13 -0.04 2.12 2.07 1fryA40 VAL 21 HG13 -0.01 0.07 0.06 -0.04 0.97 1.05 1fryA40 VAL 21 HG23 -0.03 -0.08 -0.16 -0.04 0.95 0.64 1fryA40 LEU 22 H -0.08 0.21 0.18 -0.55 8.37 8.13 1fryA40 LEU 22 HA -0.13 0.08 0.87 -0.75 4.35 4.42 1fryA40 LEU 22 HB3 -0.69 -0.05 0.15 -0.04 1.64 1.01 1fryA40 LEU 22 HG -0.42 -0.01 -0.00 -0.04 1.64 1.16 1fryA40 LEU 22 HD13 -0.27 -0.02 -0.24 -0.04 0.93 0.36 1fryA40 LEU 22 HD23 -0.13 -0.00 0.07 -0.04 0.89 0.79 1fryA40 LEU 22 HB2 -0.27 0.25 -0.06 -0.04 1.64 1.51 1fryA40 ARG 23 H -0.06 0.21 0.12 -0.55 8.46 8.17 1fryA40 ARG 23 HA -0.01 0.05 0.28 -0.75 4.34 3.91 1fryA40 ARG 23 HB3 0.04 0.05 0.20 -0.04 1.80 2.05 1fryA40 ARG 23 HG3 0.00 0.02 -0.01 -0.04 1.67 1.64 1fryA40 ARG 23 HD3 0.00 0.00 0.04 -0.04 3.22 3.22 1fryA40 ARG 23 HB2 0.01 0.06 -0.30 -0.04 1.90 1.63 1fryA40 ARG 23 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 1fryA40 ARG 23 HD2 0.02 0.03 0.07 -0.04 3.22 3.29 1fryA40 ILE 24 H -0.01 -0.39 -0.96 -0.55 8.25 6.34 1fryA40 ILE 24 HA 0.04 0.27 0.91 -0.75 4.18 4.64 1fryA40 ILE 24 HB 0.05 0.01 -0.03 -0.04 1.89 1.88 1fryA40 ILE 24 HG13 0.00 -0.60 0.10 -0.04 1.21 0.67 1fryA40 ILE 24 HG23 0.15 0.05 -0.08 -0.04 0.93 1.01 1fryA40 ILE 24 HD13 0.06 -0.01 -0.36 -0.04 0.88 0.53 1fryA40 ILE 24 HG12 0.03 0.33 0.05 -0.04 1.49 1.86 1fryA40 ILE 25 H -0.01 -0.20 0.04 -0.55 8.25 7.54 1fryA40 ILE 25 HA 0.00 0.36 0.94 -0.75 4.18 4.73 1fryA40 ILE 25 HB -0.00 -0.27 0.09 -0.04 1.89 1.67 1fryA40 ILE 25 HG13 -0.00 -0.12 0.11 -0.04 1.21 1.16 1fryA40 ILE 25 HG23 0.01 0.05 0.08 -0.04 0.93 1.02 1fryA40 ILE 25 HD13 0.01 0.09 0.06 -0.04 0.88 0.99 1fryA40 ILE 25 HG12 0.02 0.01 -0.24 -0.04 1.49 1.23 1fryA40 ARG 26 H -0.02 -0.13 -0.09 -0.55 8.46 7.66 1fryA40 ARG 26 HA -0.03 0.13 0.20 -0.75 4.34 3.89 1fryA40 ARG 26 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 1fryA40 ARG 26 HG3 -0.01 0.21 -0.68 -0.04 1.67 1.16 1fryA40 ARG 26 HD3 -0.02 -0.14 -0.01 -0.04 3.22 3.01 1fryA40 ARG 26 HB2 -0.01 0.14 0.01 -0.04 1.90 2.00 1fryA40 ARG 26 HG2 -0.01 -0.36 -0.45 -0.04 1.67 0.80 1fryA40 ARG 26 HD2 -0.01 0.09 -0.09 -0.04 3.22 3.17 1fryA40 ILE 27 H -0.01 -0.37 -1.17 -0.55 8.25 6.15 1fryA40 ILE 27 HA -0.01 0.24 0.91 -0.75 4.18 4.57 1fryA40 ILE 27 HB -0.00 -0.17 0.03 -0.04 1.89 1.70 1fryA40 ILE 27 HG13 -0.01 0.03 -0.48 -0.04 1.21 0.71 1fryA40 ILE 27 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1fryA40 ILE 27 HD13 -0.00 -0.10 0.04 -0.04 0.88 0.78 1fryA40 ILE 27 HG12 -0.00 -0.06 -0.05 -0.04 1.49 1.34 1fryA40 ALA 28 H -0.01 -0.11 0.02 -0.55 8.40 7.76 1fryA40 ALA 28 HA -0.00 0.02 0.34 -0.75 4.34 3.94 1fryA40 ALA 28 HB3 -0.01 0.02 0.05 -0.04 1.41 1.44 1fryA40 GLY 29 H 0.00 -0.03 0.02 -0.55 8.43 7.87 1fryA40 GLY 29 HA2 -0.00 0.24 0.43 -0.51 4.01 4.17 1fryA40 GLY 29 HA3 0.00 0.04 0.15 -0.51 4.01 3.69