============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 14.731 13.080 5.729 -99.200 -91.000 PHE 2 1.000 10.103 11.778 -1.367 -99.200 -91.000 HIS 3 0.900 10.940 8.673 8.621 -99.200 -91.000 HIS 4 0.900 7.119 15.658 9.265 -99.200 -91.000 PHE 6 1.000 1.489 9.023 2.884 -99.200 -91.000 HIS 11 0.900 -3.963 2.856 5.608 -99.200 -91.000 HIS 17 0.900 1.827 -7.810 2.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA8 PHE 1 HA -0.18 -0.02 0.20 -0.75 4.62 3.87 2ojnA8 PHE 1 HB2 -0.04 0.06 0.10 -0.04 3.15 3.24 2ojnA8 PHE 1 HB3 0.04 -0.17 0.18 -0.04 3.06 3.07 2ojnA8 PHE 1 HD2 0.05 -0.03 -0.08 -0.04 7.28 7.18 2ojnA8 PHE 1 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 2ojnA8 PHE 1 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 2ojnA8 PHE 2 H -0.18 0.18 0.03 -0.55 8.34 7.81 2ojnA8 PHE 2 HA 0.16 0.08 0.47 -0.75 4.62 4.59 2ojnA8 PHE 2 HB2 0.10 0.00 0.15 -0.04 3.15 3.36 2ojnA8 PHE 2 HB3 0.09 0.03 0.17 -0.04 3.06 3.31 2ojnA8 PHE 2 HD2 0.06 0.00 -0.02 -0.04 7.28 7.28 2ojnA8 PHE 2 HE2 0.02 0.00 -0.02 -0.04 7.38 7.35 2ojnA8 PHE 2 HZ 0.02 0.00 -0.01 -0.04 7.32 7.28 2ojnA8 HIS 3 H 0.39 0.36 -0.50 -0.55 8.41 8.11 2ojnA8 HIS 3 HA 0.19 0.23 0.74 -0.75 4.63 5.03 2ojnA8 HIS 3 HB2 0.30 0.02 -0.25 -0.04 3.26 3.29 2ojnA8 HIS 3 HB3 0.13 -0.04 -0.07 -0.04 3.20 3.17 2ojnA8 HIS 3 HD2 -0.17 -0.02 -0.09 -0.04 6.97 6.65 2ojnA8 HIS 3 HE1 0.04 -0.03 0.01 -0.04 7.75 7.73 2ojnA8 HIS 4 H 0.16 0.08 0.16 -0.55 8.41 8.27 2ojnA8 HIS 4 HA -0.26 0.18 0.65 -0.75 4.63 4.45 2ojnA8 HIS 4 HB2 -0.22 -0.01 0.09 -0.04 3.26 3.09 2ojnA8 HIS 4 HB3 -0.07 0.02 0.17 -0.04 3.20 3.27 2ojnA8 HIS 4 HD2 -0.05 -0.00 -0.01 -0.04 6.97 6.86 2ojnA8 HIS 4 HE1 -0.07 -0.01 0.02 -0.04 7.75 7.64 2ojnA8 ILE 5 H 0.06 0.04 0.03 -0.55 8.25 7.83 2ojnA8 ILE 5 HA -0.31 0.10 0.51 -0.75 4.18 3.72 2ojnA8 ILE 5 HB 0.01 0.00 0.06 -0.04 1.89 1.92 2ojnA8 ILE 5 HG12 0.34 0.04 0.01 -0.04 1.49 1.84 2ojnA8 ILE 5 HG13 0.25 -0.17 -0.11 -0.04 1.21 1.15 2ojnA8 ILE 5 HG23 0.01 0.02 0.05 -0.04 0.93 0.97 2ojnA8 ILE 5 HD13 0.36 0.00 -0.23 -0.04 0.88 0.97 2ojnA8 PHE 6 H 0.15 -0.01 -0.52 -0.55 8.34 7.41 2ojnA8 PHE 6 HA -0.03 0.16 0.62 -0.75 4.62 4.61 2ojnA8 PHE 6 HB2 0.04 -0.09 -0.26 -0.04 3.15 2.80 2ojnA8 PHE 6 HB3 0.03 0.10 0.07 -0.04 3.06 3.21 2ojnA8 PHE 6 HD2 -0.02 -0.08 -0.04 -0.04 7.28 7.10 2ojnA8 PHE 6 HE2 -0.05 -0.05 -0.01 -0.04 7.38 7.23 2ojnA8 PHE 6 HZ -0.02 -0.04 0.00 -0.04 7.32 7.22 2ojnA8 ARG 7 H 0.48 0.11 0.07 -0.55 8.46 8.58 2ojnA8 ARG 7 HA 0.16 0.25 0.72 -0.75 4.34 4.71 2ojnA8 ARG 7 HB2 0.08 -0.02 0.07 -0.04 1.90 1.99 2ojnA8 ARG 7 HB3 0.08 0.07 -0.27 -0.04 1.80 1.64 2ojnA8 ARG 7 HG2 0.18 -0.03 -0.16 -0.04 1.67 1.62 2ojnA8 ARG 7 HG3 0.13 -0.01 -0.44 -0.04 1.67 1.30 2ojnA8 ARG 7 HD2 -0.01 -0.13 -0.46 -0.04 3.22 2.58 2ojnA8 ARG 7 HD3 0.03 -0.03 -0.40 -0.04 3.22 2.78 2ojnA8 PRO 8 HA 0.04 0.24 0.90 -0.51 4.44 5.11 2ojnA8 PRO 8 HB2 0.04 0.04 0.03 -0.04 2.28 2.34 2ojnA8 PRO 8 HB3 0.07 0.08 0.03 -0.04 2.02 2.15 2ojnA8 PRO 8 HG2 0.06 -0.07 0.17 -0.04 2.03 2.14 2ojnA8 PRO 8 HG3 0.10 0.09 0.05 -0.04 2.03 2.23 2ojnA8 PRO 8 HD2 0.09 0.13 0.21 -0.04 3.68 4.07 2ojnA8 PRO 8 HD3 0.18 0.23 0.04 -0.04 3.65 4.05 2ojnA8 ILE 9 H 0.04 0.15 0.10 -0.55 8.25 7.99 2ojnA8 ILE 9 HA -0.00 0.10 0.49 -0.75 4.18 4.01 2ojnA8 ILE 9 HB 0.02 -0.02 0.21 -0.04 1.89 2.05 2ojnA8 ILE 9 HG12 -0.00 0.04 0.04 -0.04 1.49 1.52 2ojnA8 ILE 9 HG13 0.01 -0.05 0.00 -0.04 1.21 1.13 2ojnA8 ILE 9 HG23 -0.00 0.04 0.00 -0.04 0.93 0.93 2ojnA8 ILE 9 HD13 0.02 0.01 0.07 -0.04 0.88 0.93 2ojnA8 VAL 10 H -0.00 0.47 0.15 -0.55 8.24 8.31 2ojnA8 VAL 10 HA -0.07 -0.00 0.26 -0.75 4.13 3.56 2ojnA8 VAL 10 HB -0.04 0.10 0.06 -0.04 2.12 2.20 2ojnA8 VAL 10 HG13 0.03 0.04 0.04 -0.04 0.97 1.04 2ojnA8 VAL 10 HG23 0.07 -0.10 -0.05 -0.04 0.95 0.82 2ojnA8 HIS 11 H -0.34 0.11 0.13 -0.55 8.41 7.77 2ojnA8 HIS 11 HA 0.01 0.20 0.39 -0.75 4.63 4.49 2ojnA8 HIS 11 HB2 0.02 0.02 0.21 -0.04 3.26 3.47 2ojnA8 HIS 11 HB3 0.03 0.12 0.17 -0.04 3.20 3.48 2ojnA8 HIS 11 HD2 0.03 0.08 0.07 -0.04 6.97 7.11 2ojnA8 HIS 11 HE1 0.05 0.06 0.00 -0.04 7.75 7.82 2ojnA8 VAL 12 H -0.32 0.21 0.13 -0.55 8.24 7.71 2ojnA8 VAL 12 HA -0.01 0.03 0.40 -0.75 4.13 3.79 2ojnA8 VAL 12 HB -0.07 0.02 0.05 -0.04 2.12 2.08 2ojnA8 VAL 12 HG13 -0.16 0.03 0.10 -0.04 0.97 0.90 2ojnA8 VAL 12 HG23 -0.50 0.01 0.03 -0.04 0.95 0.45 2ojnA8 GLY 13 H 0.31 -0.05 -1.07 -0.55 8.43 7.07 2ojnA8 GLY 13 HA2 0.08 0.01 0.24 -0.51 4.01 3.84 2ojnA8 GLY 13 HA3 0.09 0.03 0.16 -0.51 4.01 3.78 2ojnA8 LYS 14 H 0.06 0.92 -0.29 -0.55 8.42 8.56 2ojnA8 LYS 14 HA -0.10 0.06 0.52 -0.75 4.32 4.04 2ojnA8 LYS 14 HB2 -0.01 0.30 0.16 -0.04 1.87 2.28 2ojnA8 LYS 14 HB3 -0.02 -0.06 -0.05 -0.04 1.79 1.62 2ojnA8 LYS 14 HG2 -0.10 -0.02 0.00 -0.04 1.46 1.29 2ojnA8 LYS 14 HG3 -0.31 -0.03 0.05 -0.04 1.46 1.13 2ojnA8 LYS 14 HD2 -0.06 0.11 -0.02 -0.04 1.69 1.67 2ojnA8 LYS 14 HD3 -0.15 -0.03 -0.01 -0.04 1.68 1.44 2ojnA8 LYS 14 HE2 -0.41 0.02 -0.09 -0.04 2.99 2.47 2ojnA8 LYS 14 HE3 -0.05 -0.09 -0.35 -0.04 2.99 2.46 2ojnA8 THR 15 H 0.04 0.05 -0.15 -0.55 8.28 7.67 2ojnA8 THR 15 HA 0.03 0.05 0.35 -0.75 4.39 4.07 2ojnA8 THR 15 HB 0.01 0.07 0.39 -0.04 4.32 4.75 2ojnA8 THR 15 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 2ojnA8 ILE 16 H 0.03 0.21 0.07 -0.55 8.25 8.01 2ojnA8 ILE 16 HA 0.02 0.02 0.34 -0.75 4.18 3.81 2ojnA8 ILE 16 HB 0.02 0.02 0.06 -0.04 1.89 1.94 2ojnA8 ILE 16 HG12 0.04 -0.05 -0.07 -0.04 1.49 1.36 2ojnA8 ILE 16 HG13 0.07 0.02 -0.14 -0.04 1.21 1.12 2ojnA8 ILE 16 HG23 0.01 -0.02 0.05 -0.04 0.93 0.93 2ojnA8 ILE 16 HD13 0.02 -0.00 -0.13 -0.04 0.88 0.73 2ojnA8 HIS 17 H 0.14 0.13 -1.19 -0.55 8.41 6.95 2ojnA8 HIS 17 HA 0.00 -0.02 0.49 -0.75 4.63 4.36 2ojnA8 HIS 17 HB2 0.01 0.11 0.19 -0.04 3.26 3.54 2ojnA8 HIS 17 HB3 0.01 0.04 0.30 -0.04 3.20 3.51 2ojnA8 HIS 17 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 2ojnA8 HIS 17 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2ojnA8 ARG 18 H 0.14 0.96 0.21 -0.55 8.46 9.22 2ojnA8 ARG 18 HA 0.18 -0.01 0.56 -0.75 4.34 4.31 2ojnA8 ARG 18 HB2 0.06 -0.02 0.13 -0.04 1.90 2.03 2ojnA8 ARG 18 HB3 0.05 0.09 0.21 -0.04 1.80 2.12 2ojnA8 ARG 18 HG2 0.05 -0.06 0.15 -0.04 1.67 1.77 2ojnA8 ARG 18 HG3 0.03 -0.05 0.02 -0.04 1.67 1.64 2ojnA8 ARG 18 HD2 0.03 0.01 -0.18 -0.04 3.22 3.03 2ojnA8 ARG 18 HD3 0.03 0.02 -0.33 -0.04 3.22 2.89 2ojnA8 LEU 19 H 0.05 0.31 -0.39 -0.55 8.37 7.79 2ojnA8 LEU 19 HA 0.02 0.18 0.56 -0.75 4.35 4.35 2ojnA8 LEU 19 HB2 0.02 0.07 0.11 -0.04 1.64 1.79 2ojnA8 LEU 19 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.60 2ojnA8 LEU 19 HG 0.01 0.04 -0.08 -0.04 1.64 1.58 2ojnA8 LEU 19 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.67 2ojnA8 LEU 19 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2ojnA8 VAL 20 H -0.01 0.29 -0.17 -0.55 8.24 7.80 2ojnA8 VAL 20 HA -0.02 0.04 0.43 -0.75 4.13 3.82 2ojnA8 VAL 20 HB -0.06 -0.06 0.08 -0.04 2.12 2.03 2ojnA8 VAL 20 HG13 -0.05 -0.05 0.16 -0.04 0.97 0.99 2ojnA8 VAL 20 HG23 -0.18 0.02 -0.02 -0.04 0.95 0.74 2ojnA8 THR 21 H -0.02 0.18 -0.32 -0.55 8.28 7.57 2ojnA8 THR 21 HA -0.02 0.09 0.64 -0.75 4.39 4.34 2ojnA8 THR 21 HB 0.03 -0.05 -0.02 -0.04 4.32 4.24 2ojnA8 THR 21 HG23 -0.07 -0.00 -0.02 -0.04 1.22 1.09 2ojnA8 GLY 22 H 0.03 0.35 -0.15 -0.55 8.43 8.11 2ojnA8 GLY 22 HA2 0.01 0.04 0.31 -0.51 4.01 3.87 2ojnA8 GLY 22 HA3 0.02 0.05 0.23 -0.51 4.01 3.81