============================================================================= 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 -0.302 -3.794 2.415 -99.200 -91.000 TYR 17 0.840 7.161 -2.706 -0.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA1 ARG 1 H 0.02 0.00 0.08 -0.55 8.46 8.01 1fryA1 ARG 1 HA 0.05 -0.09 0.16 -0.75 4.34 3.70 1fryA1 ARG 1 HB3 0.02 0.03 0.14 -0.04 1.80 1.94 1fryA1 ARG 1 HG3 0.05 -0.04 0.04 -0.04 1.67 1.68 1fryA1 ARG 1 HD3 0.01 0.02 0.02 -0.04 3.22 3.24 1fryA1 ARG 1 HB2 0.02 0.00 0.09 -0.04 1.90 1.97 1fryA1 ARG 1 HG2 0.04 -0.00 0.02 -0.04 1.67 1.68 1fryA1 ARG 1 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1fryA1 GLY 2 H 0.02 -0.14 0.15 -0.55 8.43 7.91 1fryA1 GLY 2 HA2 0.01 0.27 0.91 -0.51 4.01 4.69 1fryA1 GLY 2 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 1fryA1 LEU 3 H 0.01 -0.08 0.17 -0.55 8.37 7.92 1fryA1 LEU 3 HA 0.01 0.05 0.38 -0.75 4.35 4.03 1fryA1 LEU 3 HB3 -0.01 -0.22 0.14 -0.04 1.64 1.52 1fryA1 LEU 3 HG -0.00 -0.04 0.14 -0.04 1.64 1.70 1fryA1 LEU 3 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1fryA1 LEU 3 HD23 -0.00 0.02 0.06 -0.04 0.89 0.94 1fryA1 LEU 3 HB2 -0.01 0.01 0.07 -0.04 1.64 1.68 1fryA1 ARG 4 H 0.01 -0.06 0.17 -0.55 8.46 8.02 1fryA1 ARG 4 HA 0.03 0.43 0.62 -0.75 4.34 4.68 1fryA1 ARG 4 HB3 0.02 0.23 -0.09 -0.04 1.80 1.92 1fryA1 ARG 4 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 1fryA1 ARG 4 HD3 0.01 -0.07 -0.07 -0.04 3.22 3.05 1fryA1 ARG 4 HB2 0.02 0.06 0.25 -0.04 1.90 2.19 1fryA1 ARG 4 HG2 0.01 -0.13 -0.08 -0.04 1.67 1.42 1fryA1 ARG 4 HD2 0.01 0.11 -0.02 -0.04 3.22 3.28 1fryA1 ARG 5 H -0.00 -0.31 0.06 -0.55 8.46 7.66 1fryA1 ARG 5 HA -0.00 0.15 0.23 -0.75 4.34 3.96 1fryA1 ARG 5 HB3 -0.00 0.01 -0.11 -0.04 1.80 1.65 1fryA1 ARG 5 HG3 0.00 0.28 0.31 -0.04 1.67 2.22 1fryA1 ARG 5 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1fryA1 ARG 5 HB2 0.00 -0.04 -0.41 -0.04 1.90 1.41 1fryA1 ARG 5 HG2 -0.00 -0.05 0.10 -0.04 1.67 1.68 1fryA1 ARG 5 HD2 0.00 0.04 0.04 -0.04 3.22 3.26 1fryA1 LEU 6 H -0.01 -0.04 0.17 -0.55 8.37 7.94 1fryA1 LEU 6 HA -0.01 0.21 0.45 -0.75 4.35 4.25 1fryA1 LEU 6 HB3 -0.01 0.10 0.11 -0.04 1.64 1.79 1fryA1 LEU 6 HG -0.00 -0.04 0.05 -0.04 1.64 1.60 1fryA1 LEU 6 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 1fryA1 LEU 6 HD23 -0.01 0.04 0.03 -0.04 0.89 0.92 1fryA1 LEU 6 HB2 -0.01 -0.14 0.13 -0.04 1.64 1.58 1fryA1 GLY 7 H -0.03 -0.29 -0.40 -0.55 8.43 7.16 1fryA1 GLY 7 HA2 -0.04 0.18 0.36 -0.51 4.01 4.00 1fryA1 GLY 7 HA3 -0.05 0.12 0.28 -0.51 4.01 3.85 1fryA1 ARG 8 H -0.05 -0.04 -0.08 -0.55 8.46 7.73 1fryA1 ARG 8 HA -0.22 0.13 0.51 -0.75 4.34 4.00 1fryA1 ARG 8 HB3 0.08 0.18 0.06 -0.04 1.80 2.08 1fryA1 ARG 8 HG3 -0.32 -0.01 -0.11 -0.04 1.67 1.18 1fryA1 ARG 8 HD3 0.01 0.06 -0.04 -0.04 3.22 3.21 1fryA1 ARG 8 HB2 -0.02 -0.13 -0.17 -0.04 1.90 1.54 1fryA1 ARG 8 HG2 -0.54 0.05 -0.04 -0.04 1.67 1.09 1fryA1 ARG 8 HD2 -0.05 -0.12 -0.04 -0.04 3.22 2.96 1fryA1 LYS 9 H -0.05 0.25 -0.23 -0.55 8.42 7.83 1fryA1 LYS 9 HA 0.02 0.26 0.57 -0.75 4.32 4.42 1fryA1 LYS 9 HB3 -0.01 -0.09 -0.22 -0.04 1.79 1.43 1fryA1 LYS 9 HG3 0.01 0.12 -0.03 -0.04 1.46 1.51 1fryA1 LYS 9 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 1fryA1 LYS 9 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1fryA1 LYS 9 HB2 0.00 0.06 -0.55 -0.04 1.87 1.34 1fryA1 LYS 9 HG2 0.00 0.03 -0.37 -0.04 1.46 1.08 1fryA1 LYS 9 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1fryA1 LYS 9 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1fryA1 ILE 10 H -0.02 0.05 0.05 -0.55 8.25 7.78 1fryA1 ILE 10 HA -0.00 0.11 0.41 -0.75 4.18 3.94 1fryA1 ILE 10 HB -0.03 -0.09 0.17 -0.04 1.89 1.91 1fryA1 ILE 10 HG13 -0.02 -0.09 0.08 -0.04 1.21 1.14 1fryA1 ILE 10 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.87 1fryA1 ILE 10 HD13 -0.02 0.01 0.04 -0.04 0.88 0.87 1fryA1 ILE 10 HG12 -0.01 0.05 0.04 -0.04 1.49 1.53 1fryA1 ALA 11 H -0.04 -0.03 -0.09 -0.55 8.40 7.69 1fryA1 ALA 11 HA 0.00 0.21 0.56 -0.75 4.34 4.36 1fryA1 ALA 11 HB3 -0.04 -0.02 0.13 -0.04 1.41 1.44 1fryA1 HIS 12 H 0.02 0.04 0.06 -0.55 8.41 7.98 1fryA1 HIS 12 HA -0.14 -0.11 0.41 -0.75 4.63 4.03 1fryA1 HIS 12 HB3 -0.11 0.10 -0.03 -0.04 3.20 3.11 1fryA1 HIS 12 HD2 -0.05 0.18 -0.06 -0.04 6.97 6.99 1fryA1 HIS 12 HE1 -0.06 0.03 -0.02 -0.04 7.75 7.66 1fryA1 HIS 12 HB2 -0.06 -0.02 -0.54 -0.04 3.26 2.60 1fryA1 GLY 13 H -0.25 -0.04 0.10 -0.55 8.43 7.69 1fryA1 GLY 13 HA2 -0.75 -0.01 0.27 -0.51 4.01 3.01 1fryA1 GLY 13 HA3 -0.09 0.74 0.67 -0.51 4.01 4.82 1fryA1 VAL 14 H 0.01 -0.20 -0.34 -0.55 8.24 7.16 1fryA1 VAL 14 HA 0.09 -0.07 0.41 -0.75 4.13 3.80 1fryA1 VAL 14 HB 0.04 0.11 -0.46 -0.04 2.12 1.77 1fryA1 VAL 14 HG13 0.02 -0.04 -0.18 -0.04 0.97 0.73 1fryA1 VAL 14 HG23 0.04 0.07 -0.17 -0.04 0.95 0.85 1fryA1 LYS 15 H 0.03 -0.08 0.01 -0.55 8.42 7.83 1fryA1 LYS 15 HA 0.03 0.26 0.44 -0.75 4.32 4.29 1fryA1 LYS 15 HB3 0.02 0.09 -0.01 -0.04 1.79 1.84 1fryA1 LYS 15 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 1fryA1 LYS 15 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1fryA1 LYS 15 HE3 -0.00 0.05 0.00 -0.04 2.99 3.00 1fryA1 LYS 15 HB2 0.02 -0.25 0.14 -0.04 1.87 1.74 1fryA1 LYS 15 HG2 0.01 0.11 0.04 -0.04 1.46 1.57 1fryA1 LYS 15 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1fryA1 LYS 15 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1fryA1 LYS 16 H 0.03 -0.37 -0.18 -0.55 8.42 7.35 1fryA1 LYS 16 HA 0.06 0.33 0.82 -0.75 4.32 4.78 1fryA1 LYS 16 HB3 0.05 0.11 0.01 -0.04 1.79 1.91 1fryA1 LYS 16 HG3 0.01 0.13 0.01 -0.04 1.46 1.57 1fryA1 LYS 16 HD3 0.07 -0.26 0.03 -0.04 1.68 1.47 1fryA1 LYS 16 HE3 0.06 0.13 -0.06 -0.04 2.99 3.08 1fryA1 LYS 16 HB2 0.04 0.08 -0.09 -0.04 1.87 1.86 1fryA1 LYS 16 HG2 -0.06 -0.42 0.12 -0.04 1.46 1.06 1fryA1 LYS 16 HD2 0.05 0.20 -0.50 -0.04 1.69 1.40 1fryA1 LYS 16 HE2 0.28 0.05 -0.01 -0.04 2.99 3.27 1fryA1 TYR 17 H 0.13 -0.40 -0.37 -0.55 8.29 7.10 1fryA1 TYR 17 HA 0.00 0.19 0.52 -0.75 4.56 4.52 1fryA1 TYR 17 HB3 0.00 0.13 -0.06 -0.04 2.98 3.01 1fryA1 TYR 17 HD2 -0.01 0.05 -0.20 -0.04 7.15 6.95 1fryA1 TYR 17 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 1fryA1 TYR 17 HB2 0.01 -0.47 -0.63 -0.04 3.06 1.93 1fryA1 GLY 18 H 0.17 -0.04 -0.33 -0.55 8.43 7.69 1fryA1 GLY 18 HA2 0.06 0.18 0.30 -0.51 4.01 4.04 1fryA1 GLY 18 HA3 0.05 0.14 0.66 -0.51 4.01 4.35 1fryA1 PRO 19 HA 0.04 0.15 0.59 -0.51 4.44 4.71 1fryA1 PRO 19 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1fryA1 PRO 19 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 1fryA1 PRO 19 HD3 0.05 0.21 -0.24 -0.04 3.65 3.63 1fryA1 PRO 19 HB2 0.05 -0.21 0.23 -0.04 2.28 2.31 1fryA1 PRO 19 HG2 0.12 -0.09 0.15 -0.04 2.03 2.17 1fryA1 PRO 19 HD2 0.21 0.07 0.05 -0.04 3.68 3.97 1fryA1 THR 20 H 0.10 -0.11 0.22 -0.55 8.28 7.95 1fryA1 THR 20 HA 0.05 0.01 0.02 -0.75 4.39 3.71 1fryA1 THR 20 HB 0.03 0.42 0.04 -0.04 4.32 4.77 1fryA1 THR 20 HG23 0.03 -0.04 -0.16 -0.04 1.22 1.01 1fryA1 VAL 21 H 0.08 -0.03 0.19 -0.55 8.24 7.93 1fryA1 VAL 21 HA 0.05 0.05 0.39 -0.75 4.13 3.87 1fryA1 VAL 21 HB 0.05 -0.17 0.26 -0.04 2.12 2.23 1fryA1 VAL 21 HG13 0.04 0.05 0.13 -0.04 0.97 1.15 1fryA1 VAL 21 HG23 0.14 0.01 -0.05 -0.04 0.95 1.00 1fryA1 LEU 22 H 0.07 -0.15 0.24 -0.55 8.37 7.99 1fryA1 LEU 22 HA 0.09 0.07 0.42 -0.75 4.35 4.18 1fryA1 LEU 22 HB3 -0.14 0.16 0.43 -0.04 1.64 2.05 1fryA1 LEU 22 HG 0.12 0.02 -0.05 -0.04 1.64 1.69 1fryA1 LEU 22 HD13 -1.10 -0.02 -0.07 -0.04 0.93 -0.30 1fryA1 LEU 22 HD23 -0.11 0.02 -0.16 -0.04 0.89 0.59 1fryA1 LEU 22 HB2 0.12 -0.03 -0.31 -0.04 1.64 1.38 1fryA1 ARG 23 H -0.02 0.59 -0.05 -0.55 8.46 8.42 1fryA1 ARG 23 HA -0.01 0.14 0.54 -0.75 4.34 4.26 1fryA1 ARG 23 HB3 0.02 0.03 0.20 -0.04 1.80 2.01 1fryA1 ARG 23 HG3 0.12 0.04 -0.07 -0.04 1.67 1.72 1fryA1 ARG 23 HD3 0.02 0.01 0.00 -0.04 3.22 3.22 1fryA1 ARG 23 HB2 0.02 0.29 0.09 -0.04 1.90 2.27 1fryA1 ARG 23 HG2 -0.05 -0.14 -0.06 -0.04 1.67 1.39 1fryA1 ARG 23 HD2 -0.04 -0.06 -0.11 -0.04 3.22 2.97 1fryA1 ILE 24 H 0.02 -0.47 -0.73 -0.55 8.25 6.52 1fryA1 ILE 24 HA 0.01 0.30 0.85 -0.75 4.18 4.59 1fryA1 ILE 24 HB 0.02 -0.01 -0.06 -0.04 1.89 1.79 1fryA1 ILE 24 HG13 0.03 -0.60 0.06 -0.04 1.21 0.66 1fryA1 ILE 24 HG23 0.01 0.07 -0.07 -0.04 0.93 0.90 1fryA1 ILE 24 HD13 0.03 -0.02 -0.32 -0.04 0.88 0.53 1fryA1 ILE 24 HG12 0.02 0.42 -0.13 -0.04 1.49 1.76 1fryA1 ILE 25 H 0.03 -0.34 0.13 -0.55 8.25 7.52 1fryA1 ILE 25 HA 0.02 0.40 0.95 -0.75 4.18 4.79 1fryA1 ILE 25 HB 0.03 -0.39 0.18 -0.04 1.89 1.66 1fryA1 ILE 25 HG13 0.04 -0.21 0.17 -0.04 1.21 1.17 1fryA1 ILE 25 HG23 0.01 0.05 0.11 -0.04 0.93 1.07 1fryA1 ILE 25 HD13 0.02 0.02 0.05 -0.04 0.88 0.93 1fryA1 ILE 25 HG12 0.02 0.19 -0.19 -0.04 1.49 1.48 1fryA1 ARG 26 H 0.03 -0.32 0.18 -0.55 8.46 7.80 1fryA1 ARG 26 HA 0.04 -0.06 0.51 -0.75 4.34 4.08 1fryA1 ARG 26 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 1fryA1 ARG 26 HG3 0.01 0.04 -0.40 -0.04 1.67 1.28 1fryA1 ARG 26 HD3 0.00 -0.01 0.08 -0.04 3.22 3.25 1fryA1 ARG 26 HB2 0.01 0.05 0.07 -0.04 1.90 2.00 1fryA1 ARG 26 HG2 0.01 -0.33 -0.49 -0.04 1.67 0.82 1fryA1 ARG 26 HD2 0.00 -0.06 0.00 -0.04 3.22 3.12 1fryA1 ILE 27 H 0.04 -0.43 -0.92 -0.55 8.25 6.38 1fryA1 ILE 27 HA 0.02 0.31 0.95 -0.75 4.18 4.70 1fryA1 ILE 27 HB 0.01 -0.20 0.10 -0.04 1.89 1.77 1fryA1 ILE 27 HG13 0.01 0.10 -0.39 -0.04 1.21 0.89 1fryA1 ILE 27 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 1fryA1 ILE 27 HD13 0.01 -0.10 0.10 -0.04 0.88 0.85 1fryA1 ILE 27 HG12 0.01 -0.03 0.00 -0.04 1.49 1.43 1fryA1 ALA 28 H 0.03 -0.07 0.09 -0.55 8.40 7.90 1fryA1 ALA 28 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 1fryA1 ALA 28 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 1fryA1 GLY 29 H 0.00 -0.01 -0.25 -0.55 8.43 7.63 1fryA1 GLY 29 HA2 -0.00 0.06 0.09 -0.51 4.01 3.64 1fryA1 GLY 29 HA3 -0.01 0.05 0.10 -0.51 4.01 3.65