============================================================================= 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 -0.544 -3.731 1.942 -99.200 -91.000 TYR 17 0.840 7.168 -2.424 -0.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA18 ARG 1 H -0.00 0.00 0.06 -0.55 8.46 7.97 1fryA18 ARG 1 HA -0.00 -0.07 0.20 -0.75 4.34 3.71 1fryA18 ARG 1 HB3 -0.00 0.04 -0.06 -0.04 1.80 1.74 1fryA18 ARG 1 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.66 1fryA18 ARG 1 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.17 1fryA18 ARG 1 HB2 -0.00 -0.02 -0.01 -0.04 1.90 1.82 1fryA18 ARG 1 HG2 -0.00 0.01 0.03 -0.04 1.67 1.66 1fryA18 ARG 1 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1fryA18 GLY 2 H -0.00 0.14 0.11 -0.55 8.43 8.14 1fryA18 GLY 2 HA2 -0.00 0.18 0.81 -0.51 4.01 4.49 1fryA18 GLY 2 HA3 -0.00 -0.03 0.27 -0.51 4.01 3.73 1fryA18 LEU 3 H -0.00 0.09 -0.09 -0.55 8.37 7.82 1fryA18 LEU 3 HA -0.00 0.12 0.58 -0.75 4.35 4.29 1fryA18 LEU 3 HB3 -0.00 0.04 0.07 -0.04 1.64 1.71 1fryA18 LEU 3 HG -0.00 0.03 -0.65 -0.04 1.64 0.98 1fryA18 LEU 3 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.81 1fryA18 LEU 3 HD23 -0.00 0.01 0.09 -0.04 0.89 0.95 1fryA18 LEU 3 HB2 -0.00 0.01 -0.02 -0.04 1.64 1.59 1fryA18 ARG 4 H -0.00 0.12 -0.01 -0.55 8.46 8.02 1fryA18 ARG 4 HA -0.01 -0.23 0.41 -0.75 4.34 3.76 1fryA18 ARG 4 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 1fryA18 ARG 4 HG3 -0.00 0.06 -0.07 -0.04 1.67 1.62 1fryA18 ARG 4 HD3 -0.00 -0.05 -0.19 -0.04 3.22 2.94 1fryA18 ARG 4 HB2 -0.01 0.08 0.13 -0.04 1.90 2.06 1fryA18 ARG 4 HG2 -0.00 0.31 -0.63 -0.04 1.67 1.31 1fryA18 ARG 4 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.09 1fryA18 ARG 5 H -0.01 -0.30 0.11 -0.55 8.46 7.71 1fryA18 ARG 5 HA -0.01 0.18 0.49 -0.75 4.34 4.25 1fryA18 ARG 5 HB3 -0.00 0.02 -0.10 -0.04 1.80 1.67 1fryA18 ARG 5 HG3 -0.00 0.10 0.08 -0.04 1.67 1.81 1fryA18 ARG 5 HD3 -0.00 -0.04 0.06 -0.04 3.22 3.19 1fryA18 ARG 5 HB2 -0.00 -0.05 -0.38 -0.04 1.90 1.43 1fryA18 ARG 5 HG2 -0.01 0.05 0.33 -0.04 1.67 2.01 1fryA18 ARG 5 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1fryA18 LEU 6 H -0.01 -0.02 0.11 -0.55 8.37 7.91 1fryA18 LEU 6 HA -0.01 0.26 0.45 -0.75 4.35 4.30 1fryA18 LEU 6 HB3 0.00 0.13 0.07 -0.04 1.64 1.80 1fryA18 LEU 6 HG -0.00 -0.06 -0.01 -0.04 1.64 1.53 1fryA18 LEU 6 HD13 0.00 0.02 -0.04 -0.04 0.93 0.88 1fryA18 LEU 6 HD23 0.00 0.04 -0.01 -0.04 0.89 0.88 1fryA18 LEU 6 HB2 -0.00 -0.16 -0.00 -0.04 1.64 1.44 1fryA18 GLY 7 H -0.02 -0.16 -0.58 -0.55 8.43 7.13 1fryA18 GLY 7 HA2 -0.04 -0.01 0.22 -0.51 4.01 3.67 1fryA18 GLY 7 HA3 -0.04 0.22 0.33 -0.51 4.01 4.01 1fryA18 ARG 8 H -0.04 -0.14 -0.52 -0.55 8.46 7.21 1fryA18 ARG 8 HA -0.24 0.09 0.48 -0.75 4.34 3.92 1fryA18 ARG 8 HB3 -0.13 0.17 -0.18 -0.04 1.80 1.62 1fryA18 ARG 8 HG3 0.03 -0.07 -0.18 -0.04 1.67 1.41 1fryA18 ARG 8 HD3 0.17 -0.01 0.01 -0.04 3.22 3.34 1fryA18 ARG 8 HB2 -0.06 -0.01 0.12 -0.04 1.90 1.91 1fryA18 ARG 8 HG2 -0.00 0.20 -0.20 -0.04 1.67 1.63 1fryA18 ARG 8 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 1fryA18 LYS 9 H -0.03 -0.16 0.00 -0.55 8.42 7.68 1fryA18 LYS 9 HA 0.02 0.38 0.86 -0.75 4.32 4.83 1fryA18 LYS 9 HB3 -0.01 -0.24 0.08 -0.04 1.79 1.59 1fryA18 LYS 9 HG3 0.00 0.16 0.03 -0.04 1.46 1.61 1fryA18 LYS 9 HD3 -0.00 -0.27 -0.27 -0.04 1.68 1.10 1fryA18 LYS 9 HE3 -0.00 -0.08 0.07 -0.04 2.99 2.94 1fryA18 LYS 9 HB2 0.00 0.01 -0.12 -0.04 1.87 1.72 1fryA18 LYS 9 HG2 -0.00 0.05 -0.18 -0.04 1.46 1.28 1fryA18 LYS 9 HD2 0.00 0.06 -0.03 -0.04 1.69 1.67 1fryA18 LYS 9 HE2 -0.00 0.07 -0.02 -0.04 2.99 3.00 1fryA18 ILE 10 H -0.02 -0.17 0.09 -0.55 8.25 7.61 1fryA18 ILE 10 HA -0.00 0.13 0.40 -0.75 4.18 3.96 1fryA18 ILE 10 HB -0.02 -0.09 0.10 -0.04 1.89 1.84 1fryA18 ILE 10 HG13 -0.01 -0.28 0.15 -0.04 1.21 1.03 1fryA18 ILE 10 HG23 -0.00 0.03 -0.05 -0.04 0.93 0.87 1fryA18 ILE 10 HD13 -0.01 0.03 0.02 -0.04 0.88 0.87 1fryA18 ILE 10 HG12 -0.01 0.11 0.06 -0.04 1.49 1.62 1fryA18 ALA 11 H -0.02 -0.09 -0.22 -0.55 8.40 7.52 1fryA18 ALA 11 HA 0.02 0.20 0.52 -0.75 4.34 4.32 1fryA18 ALA 11 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1fryA18 HIS 12 H 0.08 0.07 0.05 -0.55 8.41 8.07 1fryA18 HIS 12 HA 0.02 -0.09 0.42 -0.75 4.63 4.23 1fryA18 HIS 12 HB3 -0.05 0.13 -0.03 -0.04 3.20 3.22 1fryA18 HIS 12 HD2 0.04 -0.16 0.10 -0.04 6.97 6.91 1fryA18 HIS 12 HE1 0.01 0.04 0.01 -0.04 7.75 7.78 1fryA18 HIS 12 HB2 -0.02 -0.05 -0.57 -0.04 3.26 2.59 1fryA18 GLY 13 H 0.13 -0.01 0.14 -0.55 8.43 8.15 1fryA18 GLY 13 HA2 -0.63 0.08 0.38 -0.51 4.01 3.33 1fryA18 GLY 13 HA3 -0.26 0.38 0.75 -0.51 4.01 4.37 1fryA18 VAL 14 H 0.10 -0.17 -0.27 -0.55 8.24 7.35 1fryA18 VAL 14 HA 0.09 -0.03 0.82 -0.75 4.13 4.25 1fryA18 VAL 14 HB 0.03 0.12 -0.34 -0.04 2.12 1.89 1fryA18 VAL 14 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.77 1fryA18 VAL 14 HG23 0.03 0.09 -0.07 -0.04 0.95 0.96 1fryA18 LYS 15 H 0.09 -0.08 0.04 -0.55 8.42 7.91 1fryA18 LYS 15 HA 0.05 0.25 0.43 -0.75 4.32 4.29 1fryA18 LYS 15 HB3 0.05 0.12 -0.00 -0.04 1.79 1.92 1fryA18 LYS 15 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 1fryA18 LYS 15 HD3 0.01 0.07 0.01 -0.04 1.68 1.74 1fryA18 LYS 15 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 1fryA18 LYS 15 HB2 0.07 -0.26 0.15 -0.04 1.87 1.79 1fryA18 LYS 15 HG2 0.03 0.12 0.04 -0.04 1.46 1.61 1fryA18 LYS 15 HD2 0.00 -0.11 0.03 -0.04 1.69 1.57 1fryA18 LYS 15 HE2 0.01 0.07 -0.01 -0.04 2.99 3.01 1fryA18 LYS 16 H 0.17 -0.40 -0.16 -0.55 8.42 7.48 1fryA18 LYS 16 HA 0.06 0.34 0.86 -0.75 4.32 4.82 1fryA18 LYS 16 HB3 0.09 0.12 0.03 -0.04 1.79 1.98 1fryA18 LYS 16 HG3 0.24 0.14 0.03 -0.04 1.46 1.82 1fryA18 LYS 16 HD3 0.17 -0.29 0.03 -0.04 1.68 1.54 1fryA18 LYS 16 HE3 0.28 0.09 0.00 -0.04 2.99 3.32 1fryA18 LYS 16 HB2 0.12 0.08 -0.06 -0.04 1.87 1.97 1fryA18 LYS 16 HG2 0.27 -0.41 0.14 -0.04 1.46 1.41 1fryA18 LYS 16 HD2 0.11 0.21 -0.50 -0.04 1.69 1.48 1fryA18 LYS 16 HE2 0.17 -0.08 0.03 -0.04 2.99 3.08 1fryA18 TYR 17 H 0.31 -0.43 -0.32 -0.55 8.29 7.30 1fryA18 TYR 17 HA 0.00 0.22 0.61 -0.75 4.56 4.64 1fryA18 TYR 17 HB3 0.00 0.11 0.08 -0.04 2.98 3.13 1fryA18 TYR 17 HD2 -0.01 -0.12 0.00 -0.04 7.15 6.98 1fryA18 TYR 17 HE2 -0.05 0.02 -0.00 -0.04 6.85 6.78 1fryA18 TYR 17 HB2 0.01 -0.59 -0.39 -0.04 3.06 2.05 1fryA18 GLY 18 H 0.17 0.08 -0.21 -0.55 8.43 7.92 1fryA18 GLY 18 HA2 0.06 0.12 0.39 -0.51 4.01 4.07 1fryA18 GLY 18 HA3 0.06 0.24 0.81 -0.51 4.01 4.61 1fryA18 PRO 19 HA 0.04 0.11 0.54 -0.51 4.44 4.62 1fryA18 PRO 19 HB3 0.05 0.03 0.03 -0.04 2.02 2.08 1fryA18 PRO 19 HG3 0.10 0.07 -0.02 -0.04 2.03 2.14 1fryA18 PRO 19 HD3 0.10 0.37 -0.56 -0.04 3.65 3.53 1fryA18 PRO 19 HB2 0.06 0.09 -0.10 -0.04 2.28 2.28 1fryA18 PRO 19 HG2 0.22 0.03 0.02 -0.04 2.03 2.26 1fryA18 PRO 19 HD2 0.26 -0.12 -0.11 -0.04 3.68 3.67 1fryA18 THR 20 H 0.07 0.31 0.12 -0.55 8.28 8.23 1fryA18 THR 20 HA -0.08 -0.06 0.42 -0.75 4.39 3.92 1fryA18 THR 20 HB -0.00 -0.10 -0.41 -0.04 4.32 3.76 1fryA18 THR 20 HG23 0.02 0.02 -0.53 -0.04 1.22 0.69 1fryA18 VAL 21 H -0.00 0.32 0.54 -0.55 8.24 8.55 1fryA18 VAL 21 HA -0.01 -0.06 0.39 -0.75 4.13 3.69 1fryA18 VAL 21 HB -0.00 -0.26 0.27 -0.04 2.12 2.08 1fryA18 VAL 21 HG13 0.00 0.06 0.16 -0.04 0.97 1.15 1fryA18 VAL 21 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 1fryA18 LEU 22 H -0.00 -0.16 0.22 -0.55 8.37 7.88 1fryA18 LEU 22 HA 0.00 0.07 0.41 -0.75 4.35 4.08 1fryA18 LEU 22 HB3 0.01 0.04 0.48 -0.04 1.64 2.13 1fryA18 LEU 22 HG 0.02 0.05 -0.02 -0.04 1.64 1.64 1fryA18 LEU 22 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 1fryA18 LEU 22 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 1fryA18 LEU 22 HB2 0.01 0.07 -0.39 -0.04 1.64 1.29 1fryA18 ARG 23 H -0.02 0.50 -0.06 -0.55 8.46 8.34 1fryA18 ARG 23 HA -0.01 0.17 0.53 -0.75 4.34 4.27 1fryA18 ARG 23 HB3 -0.01 0.00 0.10 -0.04 1.80 1.85 1fryA18 ARG 23 HG3 -0.06 0.02 -0.26 -0.04 1.67 1.33 1fryA18 ARG 23 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 1fryA18 ARG 23 HB2 -0.02 0.02 0.17 -0.04 1.90 2.03 1fryA18 ARG 23 HG2 -0.05 0.12 0.05 -0.04 1.67 1.74 1fryA18 ARG 23 HD2 -0.12 0.00 -0.01 -0.04 3.22 3.05 1fryA18 ILE 24 H -0.02 -0.42 -0.75 -0.55 8.25 6.52 1fryA18 ILE 24 HA -0.02 0.28 0.84 -0.75 4.18 4.53 1fryA18 ILE 24 HB -0.02 0.02 -0.06 -0.04 1.89 1.79 1fryA18 ILE 24 HG13 -0.02 -0.54 0.05 -0.04 1.21 0.65 1fryA18 ILE 24 HG23 -0.04 0.07 -0.12 -0.04 0.93 0.80 1fryA18 ILE 24 HD13 -0.03 -0.00 -0.31 -0.04 0.88 0.50 1fryA18 ILE 24 HG12 -0.04 0.30 -0.15 -0.04 1.49 1.55 1fryA18 ILE 25 H -0.01 -0.32 0.12 -0.55 8.25 7.50 1fryA18 ILE 25 HA -0.01 0.39 0.95 -0.75 4.18 4.76 1fryA18 ILE 25 HB -0.00 -0.37 0.18 -0.04 1.89 1.66 1fryA18 ILE 25 HG13 -0.01 -0.19 0.17 -0.04 1.21 1.14 1fryA18 ILE 25 HG23 -0.00 0.05 0.12 -0.04 0.93 1.05 1fryA18 ILE 25 HD13 -0.00 0.03 0.06 -0.04 0.88 0.93 1fryA18 ILE 25 HG12 -0.01 0.16 -0.18 -0.04 1.49 1.42 1fryA18 ARG 26 H -0.01 -0.33 0.17 -0.55 8.46 7.74 1fryA18 ARG 26 HA -0.00 -0.04 0.51 -0.75 4.34 4.05 1fryA18 ARG 26 HB3 -0.00 -0.02 0.16 -0.04 1.80 1.90 1fryA18 ARG 26 HG3 -0.00 0.04 -0.39 -0.04 1.67 1.27 1fryA18 ARG 26 HD3 -0.01 -0.08 -0.09 -0.04 3.22 3.00 1fryA18 ARG 26 HB2 -0.00 0.06 0.06 -0.04 1.90 1.98 1fryA18 ARG 26 HG2 -0.01 -0.34 -0.49 -0.04 1.67 0.79 1fryA18 ARG 26 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1fryA18 ILE 27 H -0.00 -0.42 -0.93 -0.55 8.25 6.35 1fryA18 ILE 27 HA 0.00 0.30 0.95 -0.75 4.18 4.68 1fryA18 ILE 27 HB -0.00 -0.19 0.11 -0.04 1.89 1.76 1fryA18 ILE 27 HG13 -0.00 0.09 -0.39 -0.04 1.21 0.87 1fryA18 ILE 27 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 1fryA18 ILE 27 HD13 -0.00 -0.10 0.10 -0.04 0.88 0.84 1fryA18 ILE 27 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 1fryA18 ALA 28 H 0.00 -0.07 0.09 -0.55 8.40 7.87 1fryA18 ALA 28 HA 0.00 0.01 0.34 -0.75 4.34 3.94 1fryA18 ALA 28 HB3 0.01 0.06 0.00 -0.04 1.41 1.44 1fryA18 GLY 29 H 0.00 -0.02 -0.25 -0.55 8.43 7.62 1fryA18 GLY 29 HA2 0.00 0.05 0.09 -0.51 4.01 3.64 1fryA18 GLY 29 HA3 0.00 0.05 0.10 -0.51 4.01 3.66