============================================================================= 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 -0.367 -3.858 2.261 -99.200 -91.000 TYR 17 0.840 7.220 -2.610 -0.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA3 ARG 1 H 0.00 0.00 -0.02 -0.55 8.46 7.89 1fryA3 ARG 1 HA 0.01 0.06 0.09 -0.75 4.34 3.75 1fryA3 ARG 1 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 1fryA3 ARG 1 HG3 0.01 -0.00 0.02 -0.04 1.67 1.65 1fryA3 ARG 1 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1fryA3 ARG 1 HB2 0.01 -0.08 -0.00 -0.04 1.90 1.78 1fryA3 ARG 1 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 1fryA3 ARG 1 HD2 0.01 0.03 0.02 -0.04 3.22 3.23 1fryA3 GLY 2 H 0.00 0.10 -0.05 -0.55 8.43 7.94 1fryA3 GLY 2 HA2 0.00 0.11 0.33 -0.51 4.01 3.94 1fryA3 GLY 2 HA3 0.00 0.15 0.53 -0.51 4.01 4.18 1fryA3 LEU 3 H 0.00 -0.11 -0.09 -0.55 8.37 7.62 1fryA3 LEU 3 HA 0.00 0.30 0.84 -0.75 4.35 4.74 1fryA3 LEU 3 HB3 -0.00 0.08 0.11 -0.04 1.64 1.78 1fryA3 LEU 3 HG 0.00 0.11 -0.28 -0.04 1.64 1.43 1fryA3 LEU 3 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1fryA3 LEU 3 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 1fryA3 LEU 3 HB2 -0.00 -0.08 0.03 -0.04 1.64 1.54 1fryA3 ARG 4 H -0.00 0.20 0.01 -0.55 8.46 8.12 1fryA3 ARG 4 HA -0.00 -0.15 0.39 -0.75 4.34 3.82 1fryA3 ARG 4 HB3 -0.00 0.26 0.23 -0.04 1.80 2.25 1fryA3 ARG 4 HG3 -0.00 0.04 -0.04 -0.04 1.67 1.63 1fryA3 ARG 4 HD3 0.00 -0.04 -0.25 -0.04 3.22 2.89 1fryA3 ARG 4 HB2 -0.01 -0.02 0.01 -0.04 1.90 1.84 1fryA3 ARG 4 HG2 -0.00 -0.12 -0.14 -0.04 1.67 1.37 1fryA3 ARG 4 HD2 0.00 0.12 -0.11 -0.04 3.22 3.19 1fryA3 ARG 5 H -0.01 -0.17 0.19 -0.55 8.46 7.91 1fryA3 ARG 5 HA -0.01 0.14 0.36 -0.75 4.34 4.06 1fryA3 ARG 5 HB3 -0.01 0.05 -0.04 -0.04 1.80 1.76 1fryA3 ARG 5 HG3 -0.01 0.03 0.17 -0.04 1.67 1.82 1fryA3 ARG 5 HD3 -0.01 -0.03 0.07 -0.04 3.22 3.20 1fryA3 ARG 5 HB2 -0.01 -0.11 -0.38 -0.04 1.90 1.37 1fryA3 ARG 5 HG2 -0.01 0.00 0.29 -0.04 1.67 1.92 1fryA3 ARG 5 HD2 -0.01 0.02 0.04 -0.04 3.22 3.23 1fryA3 LEU 6 H -0.01 0.01 0.13 -0.55 8.37 7.96 1fryA3 LEU 6 HA -0.02 0.24 0.45 -0.75 4.35 4.27 1fryA3 LEU 6 HB3 -0.01 0.09 0.08 -0.04 1.64 1.76 1fryA3 LEU 6 HG -0.01 -0.07 -0.01 -0.04 1.64 1.51 1fryA3 LEU 6 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1fryA3 LEU 6 HD23 -0.01 0.04 0.01 -0.04 0.89 0.89 1fryA3 LEU 6 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.53 1fryA3 GLY 7 H -0.03 -0.17 -0.41 -0.55 8.43 7.27 1fryA3 GLY 7 HA2 -0.05 0.03 0.31 -0.51 4.01 3.79 1fryA3 GLY 7 HA3 -0.06 0.31 0.53 -0.51 4.01 4.27 1fryA3 ARG 8 H -0.06 0.28 -0.88 -0.55 8.46 7.25 1fryA3 ARG 8 HA -0.30 0.14 0.57 -0.75 4.34 3.99 1fryA3 ARG 8 HB3 -0.09 0.06 0.02 -0.04 1.80 1.74 1fryA3 ARG 8 HG3 0.03 0.05 -0.05 -0.04 1.67 1.66 1fryA3 ARG 8 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 1fryA3 ARG 8 HB2 0.09 0.04 0.13 -0.04 1.90 2.12 1fryA3 ARG 8 HG2 -0.01 -0.18 -0.20 -0.04 1.67 1.24 1fryA3 ARG 8 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1fryA3 LYS 9 H -0.04 -0.22 -0.81 -0.55 8.42 6.80 1fryA3 LYS 9 HA 0.02 0.35 0.79 -0.75 4.32 4.73 1fryA3 LYS 9 HB3 -0.01 -0.34 -0.02 -0.04 1.79 1.39 1fryA3 LYS 9 HG3 0.01 0.17 -0.27 -0.04 1.46 1.33 1fryA3 LYS 9 HD3 0.01 -0.19 -0.02 -0.04 1.68 1.44 1fryA3 LYS 9 HE3 0.02 0.10 0.06 -0.04 2.99 3.13 1fryA3 LYS 9 HB2 0.00 0.14 -0.18 -0.04 1.87 1.80 1fryA3 LYS 9 HG2 0.00 -0.28 -0.22 -0.04 1.46 0.92 1fryA3 LYS 9 HD2 0.02 0.09 0.05 -0.04 1.69 1.81 1fryA3 LYS 9 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1fryA3 ILE 10 H -0.02 -0.23 -0.02 -0.55 8.25 7.43 1fryA3 ILE 10 HA -0.00 0.15 0.41 -0.75 4.18 3.98 1fryA3 ILE 10 HB -0.02 -0.05 0.14 -0.04 1.89 1.91 1fryA3 ILE 10 HG13 -0.01 -0.32 0.11 -0.04 1.21 0.95 1fryA3 ILE 10 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.88 1fryA3 ILE 10 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.81 1fryA3 ILE 10 HG12 -0.01 0.15 0.05 -0.04 1.49 1.64 1fryA3 ALA 11 H -0.04 0.07 -0.12 -0.55 8.40 7.77 1fryA3 ALA 11 HA 0.01 0.16 0.54 -0.75 4.34 4.29 1fryA3 ALA 11 HB3 -0.04 0.00 0.14 -0.04 1.41 1.47 1fryA3 HIS 12 H 0.02 0.07 0.07 -0.55 8.41 8.03 1fryA3 HIS 12 HA -0.12 -0.10 0.41 -0.75 4.63 4.06 1fryA3 HIS 12 HB3 -0.09 0.13 -0.05 -0.04 3.20 3.15 1fryA3 HIS 12 HD2 -0.05 0.14 0.02 -0.04 6.97 7.03 1fryA3 HIS 12 HE1 -0.06 0.03 0.00 -0.04 7.75 7.68 1fryA3 HIS 12 HB2 -0.06 -0.02 -0.55 -0.04 3.26 2.60 1fryA3 GLY 13 H -0.20 -0.01 0.10 -0.55 8.43 7.78 1fryA3 GLY 13 HA2 -0.43 0.07 0.32 -0.51 4.01 3.46 1fryA3 GLY 13 HA3 -0.01 0.35 0.68 -0.51 4.01 4.53 1fryA3 VAL 14 H 0.03 -0.16 -0.33 -0.55 8.24 7.23 1fryA3 VAL 14 HA 0.09 -0.01 0.74 -0.75 4.13 4.20 1fryA3 VAL 14 HB 0.05 0.11 -0.36 -0.04 2.12 1.88 1fryA3 VAL 14 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.74 1fryA3 VAL 14 HG23 0.04 0.10 -0.04 -0.04 0.95 1.01 1fryA3 LYS 15 H 0.03 -0.08 0.02 -0.55 8.42 7.84 1fryA3 LYS 15 HA 0.03 0.25 0.41 -0.75 4.32 4.25 1fryA3 LYS 15 HB3 0.02 -0.24 0.14 -0.04 1.79 1.67 1fryA3 LYS 15 HG3 0.02 0.05 -0.33 -0.04 1.46 1.16 1fryA3 LYS 15 HD3 0.01 0.00 0.04 -0.04 1.68 1.68 1fryA3 LYS 15 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1fryA3 LYS 15 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 1fryA3 LYS 15 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.40 1fryA3 LYS 15 HD2 0.02 0.08 0.12 -0.04 1.69 1.86 1fryA3 LYS 15 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1fryA3 LYS 16 H 0.03 -0.39 -0.19 -0.55 8.42 7.32 1fryA3 LYS 16 HA 0.06 0.34 0.85 -0.75 4.32 4.81 1fryA3 LYS 16 HB3 0.03 0.11 0.01 -0.04 1.79 1.91 1fryA3 LYS 16 HG3 -0.02 0.12 0.02 -0.04 1.46 1.54 1fryA3 LYS 16 HD3 0.05 -0.31 -0.08 -0.04 1.68 1.31 1fryA3 LYS 16 HE3 0.28 0.09 0.01 -0.04 2.99 3.32 1fryA3 LYS 16 HB2 0.01 0.08 -0.08 -0.04 1.87 1.84 1fryA3 LYS 16 HG2 -0.05 -0.41 0.11 -0.04 1.46 1.07 1fryA3 LYS 16 HD2 0.04 0.24 -0.30 -0.04 1.69 1.64 1fryA3 LYS 16 HE2 0.13 -0.17 0.06 -0.04 2.99 2.96 1fryA3 TYR 17 H 0.13 -0.43 -0.37 -0.55 8.29 7.07 1fryA3 TYR 17 HA 0.00 0.21 0.60 -0.75 4.56 4.62 1fryA3 TYR 17 HB3 0.00 0.15 0.02 -0.04 2.98 3.11 1fryA3 TYR 17 HD2 -0.01 0.07 -0.10 -0.04 7.15 7.07 1fryA3 TYR 17 HE2 -0.03 0.04 -0.02 -0.04 6.85 6.81 1fryA3 TYR 17 HB2 0.01 -0.58 -0.44 -0.04 3.06 2.01 1fryA3 GLY 18 H 0.17 0.12 -0.27 -0.55 8.43 7.91 1fryA3 GLY 18 HA2 0.06 0.12 0.38 -0.51 4.01 4.06 1fryA3 GLY 18 HA3 0.05 0.22 0.80 -0.51 4.01 4.58 1fryA3 PRO 19 HA 0.03 0.12 0.52 -0.51 4.44 4.60 1fryA3 PRO 19 HB3 -0.00 0.06 0.06 -0.04 2.02 2.10 1fryA3 PRO 19 HG3 -0.06 0.09 0.02 -0.04 2.03 2.03 1fryA3 PRO 19 HD3 0.03 0.32 -0.48 -0.04 3.65 3.47 1fryA3 PRO 19 HB2 0.01 0.00 0.14 -0.04 2.28 2.40 1fryA3 PRO 19 HG2 -0.04 -0.04 0.11 -0.04 2.03 2.03 1fryA3 PRO 19 HD2 0.16 -0.04 -0.11 -0.04 3.68 3.64 1fryA3 THR 20 H 0.09 0.09 0.13 -0.55 8.28 8.04 1fryA3 THR 20 HA 0.08 -0.01 0.44 -0.75 4.39 4.15 1fryA3 THR 20 HB 0.17 -0.05 0.11 -0.04 4.32 4.51 1fryA3 THR 20 HG23 0.06 -0.04 -0.68 -0.04 1.22 0.52 1fryA3 VAL 21 H 0.05 0.69 0.78 -0.55 8.24 9.21 1fryA3 VAL 21 HA 0.03 -0.08 0.40 -0.75 4.13 3.72 1fryA3 VAL 21 HB 0.02 -0.31 0.27 -0.04 2.12 2.06 1fryA3 VAL 21 HG13 0.03 0.08 0.12 -0.04 0.97 1.17 1fryA3 VAL 21 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.88 1fryA3 LEU 22 H 0.01 -0.15 0.23 -0.55 8.37 7.91 1fryA3 LEU 22 HA 0.01 0.06 0.42 -0.75 4.35 4.09 1fryA3 LEU 22 HB3 0.01 0.05 0.49 -0.04 1.64 2.15 1fryA3 LEU 22 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 1fryA3 LEU 22 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 1fryA3 LEU 22 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1fryA3 LEU 22 HB2 0.01 0.07 -0.38 -0.04 1.64 1.29 1fryA3 ARG 23 H 0.01 0.51 -0.05 -0.55 8.46 8.38 1fryA3 ARG 23 HA 0.01 0.16 0.52 -0.75 4.34 4.27 1fryA3 ARG 23 HB3 0.01 -0.00 0.10 -0.04 1.80 1.87 1fryA3 ARG 23 HG3 0.02 0.05 -0.09 -0.04 1.67 1.60 1fryA3 ARG 23 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1fryA3 ARG 23 HB2 0.01 0.02 0.17 -0.04 1.90 2.06 1fryA3 ARG 23 HG2 0.01 0.03 0.05 -0.04 1.67 1.73 1fryA3 ARG 23 HD2 0.02 0.02 -0.05 -0.04 3.22 3.16 1fryA3 ILE 24 H 0.01 -0.41 -0.75 -0.55 8.25 6.55 1fryA3 ILE 24 HA 0.01 0.28 0.84 -0.75 4.18 4.56 1fryA3 ILE 24 HB 0.01 0.05 -0.05 -0.04 1.89 1.86 1fryA3 ILE 24 HG13 0.02 -0.54 0.06 -0.04 1.21 0.70 1fryA3 ILE 24 HG23 0.02 0.07 -0.13 -0.04 0.93 0.85 1fryA3 ILE 24 HD13 0.03 0.00 -0.26 -0.04 0.88 0.61 1fryA3 ILE 24 HG12 0.02 0.28 -0.15 -0.04 1.49 1.60 1fryA3 ILE 25 H 0.01 -0.32 0.13 -0.55 8.25 7.52 1fryA3 ILE 25 HA 0.01 0.38 0.95 -0.75 4.18 4.76 1fryA3 ILE 25 HB 0.01 -0.37 0.18 -0.04 1.89 1.67 1fryA3 ILE 25 HG13 0.02 -0.19 0.18 -0.04 1.21 1.17 1fryA3 ILE 25 HG23 0.01 0.05 0.12 -0.04 0.93 1.06 1fryA3 ILE 25 HD13 0.02 0.03 0.06 -0.04 0.88 0.94 1fryA3 ILE 25 HG12 0.01 0.17 -0.17 -0.04 1.49 1.47 1fryA3 ARG 26 H 0.01 -0.31 0.17 -0.55 8.46 7.78 1fryA3 ARG 26 HA 0.01 -0.04 0.51 -0.75 4.34 4.06 1fryA3 ARG 26 HB3 0.01 -0.02 0.16 -0.04 1.80 1.90 1fryA3 ARG 26 HG3 0.01 0.03 -0.40 -0.04 1.67 1.27 1fryA3 ARG 26 HD3 0.01 -0.03 0.06 -0.04 3.22 3.22 1fryA3 ARG 26 HB2 0.01 0.05 0.06 -0.04 1.90 1.98 1fryA3 ARG 26 HG2 0.01 -0.32 -0.50 -0.04 1.67 0.82 1fryA3 ARG 26 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 1fryA3 ILE 27 H 0.01 -0.41 -0.91 -0.55 8.25 6.38 1fryA3 ILE 27 HA 0.01 0.29 0.95 -0.75 4.18 4.68 1fryA3 ILE 27 HB 0.01 -0.20 0.10 -0.04 1.89 1.76 1fryA3 ILE 27 HG13 0.01 0.10 -0.39 -0.04 1.21 0.88 1fryA3 ILE 27 HG23 0.01 0.01 -0.06 -0.04 0.93 0.84 1fryA3 ILE 27 HD13 0.01 -0.10 0.10 -0.04 0.88 0.84 1fryA3 ILE 27 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 1fryA3 ALA 28 H 0.01 -0.08 0.09 -0.55 8.40 7.88 1fryA3 ALA 28 HA 0.02 0.02 0.34 -0.75 4.34 3.97 1fryA3 ALA 28 HB3 0.01 0.06 -0.00 -0.04 1.41 1.44 1fryA3 GLY 29 H 0.01 -0.02 -0.24 -0.55 8.43 7.62 1fryA3 GLY 29 HA2 0.01 0.14 0.06 -0.51 4.01 3.71 1fryA3 GLY 29 HA3 0.01 0.02 0.12 -0.51 4.01 3.64