============================================================================= 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 -0.438 -3.851 2.384 -99.200 -91.000 TYR 17 0.840 7.090 -2.554 -0.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA4 ARG 1 H 0.01 0.00 0.03 -0.55 8.46 7.95 1fryA4 ARG 1 HA -0.02 -0.13 0.23 -0.75 4.34 3.66 1fryA4 ARG 1 HB3 -0.03 -0.03 0.12 -0.04 1.80 1.82 1fryA4 ARG 1 HG3 -0.02 0.01 0.05 -0.04 1.67 1.67 1fryA4 ARG 1 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1fryA4 ARG 1 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 1fryA4 ARG 1 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.61 1fryA4 ARG 1 HD2 0.00 0.00 0.03 -0.04 3.22 3.22 1fryA4 GLY 2 H 0.01 0.03 0.14 -0.55 8.43 8.07 1fryA4 GLY 2 HA2 0.07 0.24 0.75 -0.51 4.01 4.56 1fryA4 GLY 2 HA3 0.03 0.03 0.32 -0.51 4.01 3.89 1fryA4 LEU 3 H 0.04 0.21 0.10 -0.55 8.37 8.17 1fryA4 LEU 3 HA 0.08 0.55 1.03 -0.75 4.35 5.25 1fryA4 LEU 3 HB3 0.10 0.01 -0.01 -0.04 1.64 1.70 1fryA4 LEU 3 HG 0.00 -0.03 0.23 -0.04 1.64 1.81 1fryA4 LEU 3 HD13 -0.05 0.01 0.03 -0.04 0.93 0.89 1fryA4 LEU 3 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 1fryA4 LEU 3 HB2 0.02 0.08 0.05 -0.04 1.64 1.75 1fryA4 ARG 4 H 0.02 0.15 -0.14 -0.55 8.46 7.94 1fryA4 ARG 4 HA 0.00 0.21 0.60 -0.75 4.34 4.40 1fryA4 ARG 4 HB3 0.00 0.03 -0.06 -0.04 1.80 1.73 1fryA4 ARG 4 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 1fryA4 ARG 4 HD3 0.00 0.14 0.21 -0.04 3.22 3.53 1fryA4 ARG 4 HB2 0.01 -0.21 -0.12 -0.04 1.90 1.53 1fryA4 ARG 4 HG2 0.01 0.15 -0.17 -0.04 1.67 1.61 1fryA4 ARG 4 HD2 0.00 -0.03 0.10 -0.04 3.22 3.26 1fryA4 ARG 5 H 0.00 -0.14 -0.01 -0.55 8.46 7.76 1fryA4 ARG 5 HA -0.00 0.07 0.21 -0.75 4.34 3.86 1fryA4 ARG 5 HB3 -0.00 -0.09 -0.28 -0.04 1.80 1.39 1fryA4 ARG 5 HG3 -0.01 -0.00 0.05 -0.04 1.67 1.67 1fryA4 ARG 5 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 1fryA4 ARG 5 HB2 -0.00 0.28 0.28 -0.04 1.90 2.42 1fryA4 ARG 5 HG2 -0.00 0.00 -0.33 -0.04 1.67 1.29 1fryA4 ARG 5 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.08 1fryA4 LEU 6 H -0.00 -0.04 0.06 -0.55 8.37 7.84 1fryA4 LEU 6 HA -0.01 0.20 0.57 -0.75 4.35 4.36 1fryA4 LEU 6 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 1fryA4 LEU 6 HG -0.00 -0.05 -0.04 -0.04 1.64 1.51 1fryA4 LEU 6 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1fryA4 LEU 6 HD23 -0.00 0.03 -0.00 -0.04 0.89 0.87 1fryA4 LEU 6 HB2 -0.00 -0.13 0.12 -0.04 1.64 1.59 1fryA4 GLY 7 H -0.01 -0.11 -0.06 -0.55 8.43 7.70 1fryA4 GLY 7 HA2 -0.02 0.19 0.52 -0.51 4.01 4.19 1fryA4 GLY 7 HA3 -0.02 -0.16 0.41 -0.51 4.01 3.73 1fryA4 ARG 8 H -0.05 0.30 0.08 -0.55 8.46 8.24 1fryA4 ARG 8 HA -0.12 0.06 0.61 -0.75 4.34 4.14 1fryA4 ARG 8 HB3 -0.37 0.09 -0.03 -0.04 1.80 1.45 1fryA4 ARG 8 HG3 -0.26 -0.07 -0.05 -0.04 1.67 1.25 1fryA4 ARG 8 HD3 -1.02 -0.03 -0.02 -0.04 3.22 2.12 1fryA4 ARG 8 HB2 -0.34 -0.02 0.00 -0.04 1.90 1.50 1fryA4 ARG 8 HG2 -0.66 -0.03 -0.23 -0.04 1.67 0.70 1fryA4 ARG 8 HD2 -0.44 0.07 -0.02 -0.04 3.22 2.79 1fryA4 LYS 9 H -0.05 0.01 0.09 -0.55 8.42 7.93 1fryA4 LYS 9 HA 0.01 0.20 0.67 -0.75 4.32 4.45 1fryA4 LYS 9 HB3 -0.00 -0.20 -0.45 -0.04 1.79 1.10 1fryA4 LYS 9 HG3 -0.02 -0.13 0.06 -0.04 1.46 1.33 1fryA4 LYS 9 HD3 -0.01 0.04 -0.08 -0.04 1.68 1.59 1fryA4 LYS 9 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 1fryA4 LYS 9 HB2 -0.00 0.12 -0.14 -0.04 1.87 1.80 1fryA4 LYS 9 HG2 -0.01 0.21 -0.14 -0.04 1.46 1.48 1fryA4 LYS 9 HD2 -0.01 0.04 0.05 -0.04 1.69 1.72 1fryA4 LYS 9 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1fryA4 ILE 10 H -0.02 0.08 0.13 -0.55 8.25 7.88 1fryA4 ILE 10 HA -0.01 0.11 0.40 -0.75 4.18 3.92 1fryA4 ILE 10 HB -0.02 -0.12 0.15 -0.04 1.89 1.86 1fryA4 ILE 10 HG13 -0.02 -0.05 0.15 -0.04 1.21 1.25 1fryA4 ILE 10 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 1fryA4 ILE 10 HD13 -0.02 0.01 0.06 -0.04 0.88 0.89 1fryA4 ILE 10 HG12 -0.01 0.05 0.07 -0.04 1.49 1.57 1fryA4 ALA 11 H -0.03 -0.09 -0.19 -0.55 8.40 7.54 1fryA4 ALA 11 HA 0.01 0.19 0.55 -0.75 4.34 4.33 1fryA4 ALA 11 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.44 1fryA4 HIS 12 H 0.05 0.05 0.06 -0.55 8.41 8.02 1fryA4 HIS 12 HA -0.05 -0.10 0.41 -0.75 4.63 4.13 1fryA4 HIS 12 HB3 -0.10 0.12 -0.06 -0.04 3.20 3.12 1fryA4 HIS 12 HD2 -0.03 0.12 -0.20 -0.04 6.97 6.82 1fryA4 HIS 12 HE1 0.00 0.03 -0.00 -0.04 7.75 7.74 1fryA4 HIS 12 HB2 -0.05 -0.00 -0.58 -0.04 3.26 2.59 1fryA4 GLY 13 H -0.06 -0.01 0.13 -0.55 8.43 7.94 1fryA4 GLY 13 HA2 -0.95 0.06 0.37 -0.51 4.01 2.98 1fryA4 GLY 13 HA3 -0.32 0.37 0.74 -0.51 4.01 4.30 1fryA4 VAL 14 H 0.04 -0.14 -0.29 -0.55 8.24 7.30 1fryA4 VAL 14 HA 0.09 -0.10 0.90 -0.75 4.13 4.26 1fryA4 VAL 14 HB 0.02 0.18 -0.22 -0.04 2.12 2.05 1fryA4 VAL 14 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.76 1fryA4 VAL 14 HG23 0.03 0.09 -0.07 -0.04 0.95 0.96 1fryA4 LYS 15 H 0.06 -0.07 0.05 -0.55 8.42 7.91 1fryA4 LYS 15 HA 0.04 0.25 0.43 -0.75 4.32 4.29 1fryA4 LYS 15 HB3 0.05 -0.24 0.15 -0.04 1.79 1.71 1fryA4 LYS 15 HG3 0.06 0.04 -0.32 -0.04 1.46 1.20 1fryA4 LYS 15 HD3 0.03 0.03 0.08 -0.04 1.68 1.77 1fryA4 LYS 15 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1fryA4 LYS 15 HB2 0.03 0.09 0.09 -0.04 1.87 2.04 1fryA4 LYS 15 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.42 1fryA4 LYS 15 HD2 0.03 0.06 0.06 -0.04 1.69 1.80 1fryA4 LYS 15 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1fryA4 LYS 16 H 0.14 -0.38 -0.19 -0.55 8.42 7.43 1fryA4 LYS 16 HA 0.09 0.34 0.85 -0.75 4.32 4.85 1fryA4 LYS 16 HB3 0.12 0.11 0.02 -0.04 1.79 2.00 1fryA4 LYS 16 HG3 0.18 0.12 0.02 -0.04 1.46 1.74 1fryA4 LYS 16 HD3 0.12 -0.30 -0.07 -0.04 1.68 1.39 1fryA4 LYS 16 HE3 0.37 0.09 0.00 -0.04 2.99 3.41 1fryA4 LYS 16 HB2 0.22 0.07 -0.07 -0.04 1.87 2.06 1fryA4 LYS 16 HG2 0.17 -0.42 0.13 -0.04 1.46 1.30 1fryA4 LYS 16 HD2 0.11 0.24 -0.30 -0.04 1.69 1.70 1fryA4 LYS 16 HE2 0.19 -0.17 0.05 -0.04 2.99 3.01 1fryA4 TYR 17 H 0.29 -0.42 -0.36 -0.55 8.29 7.25 1fryA4 TYR 17 HA 0.00 0.20 0.59 -0.75 4.56 4.61 1fryA4 TYR 17 HB3 0.00 0.10 0.11 -0.04 2.98 3.15 1fryA4 TYR 17 HD2 -0.01 -0.09 -0.07 -0.04 7.15 6.94 1fryA4 TYR 17 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.78 1fryA4 TYR 17 HB2 0.01 -0.55 -0.47 -0.04 3.06 2.02 1fryA4 GLY 18 H 0.17 0.08 -0.04 -0.55 8.43 8.10 1fryA4 GLY 18 HA2 0.06 0.12 0.37 -0.51 4.01 4.05 1fryA4 GLY 18 HA3 0.05 0.24 0.78 -0.51 4.01 4.57 1fryA4 PRO 19 HA 0.05 0.12 0.47 -0.51 4.44 4.57 1fryA4 PRO 19 HB3 0.05 0.05 0.05 -0.04 2.02 2.12 1fryA4 PRO 19 HG3 0.05 0.08 -0.03 -0.04 2.03 2.09 1fryA4 PRO 19 HD3 0.08 0.41 -0.93 -0.04 3.65 3.17 1fryA4 PRO 19 HB2 0.08 -0.01 -0.00 -0.04 2.28 2.30 1fryA4 PRO 19 HG2 0.28 0.01 0.03 -0.04 2.03 2.31 1fryA4 PRO 19 HD2 0.29 -0.02 0.05 -0.04 3.68 3.95 1fryA4 THR 20 H 0.10 0.35 -0.03 -0.55 8.28 8.16 1fryA4 THR 20 HA 0.02 -0.04 0.33 -0.75 4.39 3.95 1fryA4 THR 20 HB 0.03 -0.17 -0.64 -0.04 4.32 3.51 1fryA4 THR 20 HG23 -0.00 0.07 -0.05 -0.04 1.22 1.20 1fryA4 VAL 21 H 0.02 0.12 0.43 -0.55 8.24 8.26 1fryA4 VAL 21 HA 0.02 -0.01 0.36 -0.75 4.13 3.74 1fryA4 VAL 21 HB 0.01 -0.25 0.27 -0.04 2.12 2.11 1fryA4 VAL 21 HG13 0.02 0.10 0.18 -0.04 0.97 1.23 1fryA4 VAL 21 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1fryA4 LEU 22 H 0.01 -0.14 0.23 -0.55 8.37 7.92 1fryA4 LEU 22 HA 0.00 0.05 0.43 -0.75 4.35 4.08 1fryA4 LEU 22 HB3 0.00 0.04 0.10 -0.04 1.64 1.73 1fryA4 LEU 22 HG 0.00 -0.33 -0.86 -0.04 1.64 0.40 1fryA4 LEU 22 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1fryA4 LEU 22 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 1fryA4 LEU 22 HB2 0.00 0.18 0.58 -0.04 1.64 2.36 1fryA4 ARG 23 H 0.01 0.55 -0.04 -0.55 8.46 8.42 1fryA4 ARG 23 HA 0.00 0.14 0.50 -0.75 4.34 4.23 1fryA4 ARG 23 HB3 0.01 -0.00 0.15 -0.04 1.80 1.91 1fryA4 ARG 23 HG3 0.00 0.07 0.05 -0.04 1.67 1.75 1fryA4 ARG 23 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1fryA4 ARG 23 HB2 0.01 0.09 0.03 -0.04 1.90 1.99 1fryA4 ARG 23 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 1fryA4 ARG 23 HD2 0.00 -0.01 0.02 -0.04 3.22 3.18 1fryA4 ILE 24 H 0.01 -0.41 -0.77 -0.55 8.25 6.52 1fryA4 ILE 24 HA 0.01 0.27 0.83 -0.75 4.18 4.54 1fryA4 ILE 24 HB 0.01 0.02 -0.08 -0.04 1.89 1.80 1fryA4 ILE 24 HG13 0.01 -0.58 0.01 -0.04 1.21 0.61 1fryA4 ILE 24 HG23 0.01 0.07 -0.12 -0.04 0.93 0.85 1fryA4 ILE 24 HD13 0.02 0.03 -0.41 -0.04 0.88 0.47 1fryA4 ILE 24 HG12 0.02 0.28 -0.27 -0.04 1.49 1.48 1fryA4 ILE 25 H 0.01 -0.31 0.11 -0.55 8.25 7.51 1fryA4 ILE 25 HA 0.01 0.38 0.94 -0.75 4.18 4.75 1fryA4 ILE 25 HB 0.01 -0.39 0.18 -0.04 1.89 1.65 1fryA4 ILE 25 HG13 0.01 -0.19 0.18 -0.04 1.21 1.17 1fryA4 ILE 25 HG23 0.01 0.05 0.11 -0.04 0.93 1.06 1fryA4 ILE 25 HD13 0.01 0.05 0.08 -0.04 0.88 0.98 1fryA4 ILE 25 HG12 0.01 0.16 -0.17 -0.04 1.49 1.46 1fryA4 ARG 26 H 0.01 -0.31 0.17 -0.55 8.46 7.78 1fryA4 ARG 26 HA 0.00 -0.05 0.51 -0.75 4.34 4.05 1fryA4 ARG 26 HB3 0.00 -0.03 0.15 -0.04 1.80 1.89 1fryA4 ARG 26 HG3 0.00 0.03 -0.40 -0.04 1.67 1.26 1fryA4 ARG 26 HD3 0.00 -0.06 -0.13 -0.04 3.22 3.00 1fryA4 ARG 26 HB2 0.00 0.05 0.06 -0.04 1.90 1.96 1fryA4 ARG 26 HG2 0.00 -0.33 -0.53 -0.04 1.67 0.78 1fryA4 ARG 26 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1fryA4 ILE 27 H 0.00 -0.41 -0.95 -0.55 8.25 6.34 1fryA4 ILE 27 HA 0.00 0.29 0.95 -0.75 4.18 4.66 1fryA4 ILE 27 HB 0.00 -0.18 0.10 -0.04 1.89 1.78 1fryA4 ILE 27 HG13 0.00 0.09 -0.40 -0.04 1.21 0.85 1fryA4 ILE 27 HG23 0.00 0.00 -0.07 -0.04 0.93 0.83 1fryA4 ILE 27 HD13 0.00 -0.09 0.10 -0.04 0.88 0.85 1fryA4 ILE 27 HG12 0.00 -0.05 -0.00 -0.04 1.49 1.40 1fryA4 ALA 28 H 0.01 -0.06 0.09 -0.55 8.40 7.89 1fryA4 ALA 28 HA 0.01 0.01 0.32 -0.75 4.34 3.93 1fryA4 ALA 28 HB3 0.00 0.06 -0.00 -0.04 1.41 1.43 1fryA4 GLY 29 H 0.01 -0.01 -0.27 -0.55 8.43 7.62 1fryA4 GLY 29 HA2 0.00 0.17 0.11 -0.51 4.01 3.79 1fryA4 GLY 29 HA3 0.00 0.04 0.11 -0.51 4.01 3.65