============================================================================= 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 0.133 13.919 8.842 -99.200 -91.000 PHE 2 1.000 -3.822 14.851 1.574 -99.200 -91.000 HIS 3 0.900 1.722 10.882 -2.150 -99.200 -91.000 HIS 4 0.900 5.292 9.984 5.621 -99.200 -91.000 PHE 6 1.000 -4.762 8.766 -1.037 -99.200 -91.000 HIS 11 0.900 4.319 1.104 1.161 -99.200 -91.000 HIS 17 0.900 -2.253 -7.816 -0.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA12 PHE 1 HA -0.08 -0.03 0.14 -0.75 4.62 3.90 2ojmA12 PHE 1 HB2 0.15 -0.05 0.09 -0.04 3.15 3.31 2ojmA12 PHE 1 HB3 0.01 0.06 0.05 -0.04 3.06 3.14 2ojmA12 PHE 1 HD2 0.04 -0.03 -0.11 -0.04 7.28 7.15 2ojmA12 PHE 1 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 2ojmA12 PHE 1 HZ 0.03 0.03 -0.03 -0.04 7.32 7.31 2ojmA12 PHE 2 H 0.02 0.29 0.10 -0.55 8.34 8.19 2ojmA12 PHE 2 HA -0.05 0.09 0.38 -0.75 4.62 4.28 2ojmA12 PHE 2 HB2 -0.12 0.09 0.20 -0.04 3.15 3.28 2ojmA12 PHE 2 HB3 -0.01 -0.10 0.17 -0.04 3.06 3.07 2ojmA12 PHE 2 HD2 -0.08 0.00 -0.00 -0.04 7.28 7.16 2ojmA12 PHE 2 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2ojmA12 PHE 2 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 2ojmA12 HIS 3 H 0.35 0.17 -0.06 -0.55 8.41 8.31 2ojmA12 HIS 3 HA 0.23 0.04 0.42 -0.75 4.63 4.57 2ojmA12 HIS 3 HB2 0.15 0.01 0.12 -0.04 3.26 3.50 2ojmA12 HIS 3 HB3 0.15 0.07 -0.07 -0.04 3.20 3.30 2ojmA12 HIS 3 HD2 0.09 0.03 0.02 -0.04 6.97 7.05 2ojmA12 HIS 3 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 2ojmA12 HIS 4 H 0.35 0.09 -0.58 -0.55 8.41 7.72 2ojmA12 HIS 4 HA 0.07 0.01 0.30 -0.75 4.63 4.26 2ojmA12 HIS 4 HB2 0.26 0.03 0.14 -0.04 3.26 3.65 2ojmA12 HIS 4 HB3 0.12 0.03 0.00 -0.04 3.20 3.30 2ojmA12 HIS 4 HD2 0.04 -0.05 -0.07 -0.04 6.97 6.84 2ojmA12 HIS 4 HE1 0.02 0.02 0.01 -0.04 7.75 7.75 2ojmA12 ILE 5 H 0.16 0.52 -0.70 -0.55 8.25 7.68 2ojmA12 ILE 5 HA -0.00 0.13 0.71 -0.75 4.18 4.26 2ojmA12 ILE 5 HB -0.27 0.05 0.28 -0.04 1.89 1.90 2ojmA12 ILE 5 HG12 0.20 0.38 0.13 -0.04 1.49 2.16 2ojmA12 ILE 5 HG13 0.08 -0.06 0.01 -0.04 1.21 1.20 2ojmA12 ILE 5 HG23 -0.19 -0.02 -0.00 -0.04 0.93 0.68 2ojmA12 ILE 5 HD13 0.16 -0.03 -0.24 -0.04 0.88 0.73 2ojmA12 PHE 6 H 0.01 0.34 0.18 -0.55 8.34 8.32 2ojmA12 PHE 6 HA -0.02 0.04 0.43 -0.75 4.62 4.31 2ojmA12 PHE 6 HB2 -0.02 0.01 0.25 -0.04 3.15 3.35 2ojmA12 PHE 6 HB3 0.07 0.03 0.04 -0.04 3.06 3.17 2ojmA12 PHE 6 HD2 -0.13 -0.02 0.06 -0.04 7.28 7.15 2ojmA12 PHE 6 HE2 -0.04 0.01 0.01 -0.04 7.38 7.32 2ojmA12 PHE 6 HZ -0.03 0.02 0.01 -0.04 7.32 7.28 2ojmA12 ARG 7 H 0.24 0.69 -0.26 -0.55 8.46 8.59 2ojmA12 ARG 7 HA 0.14 0.05 0.50 -0.75 4.34 4.27 2ojmA12 ARG 7 HB2 0.14 0.29 0.04 -0.04 1.90 2.32 2ojmA12 ARG 7 HB3 -0.13 0.01 -0.08 -0.04 1.80 1.56 2ojmA12 ARG 7 HG2 0.09 -0.01 -0.01 -0.04 1.67 1.70 2ojmA12 ARG 7 HG3 0.07 -0.03 -0.04 -0.04 1.67 1.63 2ojmA12 ARG 7 HD2 -0.19 0.02 -0.04 -0.04 3.22 2.96 2ojmA12 ARG 7 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 2ojmA12 GLY 8 H 0.03 0.00 -0.72 -0.55 8.43 7.20 2ojmA12 GLY 8 HA2 -0.08 -0.01 0.56 -0.51 4.01 3.98 2ojmA12 GLY 8 HA3 -0.05 0.12 0.50 -0.51 4.01 4.07 2ojmA12 ILE 9 H 0.01 1.11 0.04 -0.55 8.25 8.86 2ojmA12 ILE 9 HA -0.00 0.07 0.60 -0.75 4.18 4.09 2ojmA12 ILE 9 HB -0.03 0.07 0.11 -0.04 1.89 2.01 2ojmA12 ILE 9 HG12 -0.11 -0.03 -0.03 -0.04 1.49 1.29 2ojmA12 ILE 9 HG13 -0.04 -0.00 0.00 -0.04 1.21 1.12 2ojmA12 ILE 9 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.78 2ojmA12 ILE 9 HD13 -0.06 0.03 -0.14 -0.04 0.88 0.68 2ojmA12 VAL 10 H 0.11 0.56 -0.02 -0.55 8.24 8.34 2ojmA12 VAL 10 HA 0.06 0.01 0.41 -0.75 4.13 3.86 2ojmA12 VAL 10 HB 0.19 0.08 0.30 -0.04 2.12 2.65 2ojmA12 VAL 10 HG13 0.09 -0.02 -0.08 -0.04 0.97 0.92 2ojmA12 VAL 10 HG23 0.18 -0.08 0.10 -0.04 0.95 1.10 2ojmA12 HIS 11 H 0.20 0.34 -0.49 -0.55 8.41 7.92 2ojmA12 HIS 11 HA -0.04 0.05 0.55 -0.75 4.63 4.44 2ojmA12 HIS 11 HB2 -0.02 0.38 0.24 -0.04 3.26 3.81 2ojmA12 HIS 11 HB3 -0.03 -0.05 0.01 -0.04 3.20 3.09 2ojmA12 HIS 11 HD2 0.01 -0.06 -0.04 -0.04 6.97 6.83 2ojmA12 HIS 11 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 2ojmA12 VAL 12 H 0.07 0.45 -0.07 -0.55 8.24 8.14 2ojmA12 VAL 12 HA 0.01 -0.01 0.36 -0.75 4.13 3.74 2ojmA12 VAL 12 HB -0.00 -0.04 0.07 -0.04 2.12 2.10 2ojmA12 VAL 12 HG13 -0.00 -0.03 0.17 -0.04 0.97 1.07 2ojmA12 VAL 12 HG23 0.01 -0.02 0.18 -0.04 0.95 1.07 2ojmA12 GLY 13 H -0.02 0.38 -0.64 -0.55 8.43 7.61 2ojmA12 GLY 13 HA2 -0.03 0.03 0.43 -0.51 4.01 3.92 2ojmA12 GLY 13 HA3 -0.07 0.07 0.26 -0.51 4.01 3.77 2ojmA12 LYS 14 H -0.14 0.39 -0.18 -0.55 8.42 7.94 2ojmA12 LYS 14 HA -0.58 0.00 0.56 -0.75 4.32 3.55 2ojmA12 LYS 14 HB2 -0.26 0.01 0.18 -0.04 1.87 1.75 2ojmA12 LYS 14 HB3 -0.23 0.15 0.33 -0.04 1.79 2.00 2ojmA12 LYS 14 HG2 -0.21 -0.01 0.01 -0.04 1.46 1.21 2ojmA12 LYS 14 HG3 -0.14 0.00 -0.26 -0.04 1.46 1.02 2ojmA12 LYS 14 HD2 -0.04 -0.10 -0.01 -0.04 1.69 1.50 2ojmA12 LYS 14 HD3 -0.21 -0.01 0.19 -0.04 1.68 1.61 2ojmA12 LYS 14 HE2 -0.07 0.02 0.03 -0.04 2.99 2.93 2ojmA12 LYS 14 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2ojmA12 THR 15 H -0.07 0.70 -0.07 -0.55 8.28 8.29 2ojmA12 THR 15 HA -0.02 -0.02 0.33 -0.75 4.39 3.92 2ojmA12 THR 15 HB -0.01 0.25 0.10 -0.04 4.32 4.62 2ojmA12 THR 15 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18 2ojmA12 ILE 16 H -0.03 0.26 -0.98 -0.55 8.25 6.95 2ojmA12 ILE 16 HA 0.04 0.06 0.57 -0.75 4.18 4.09 2ojmA12 ILE 16 HB 0.07 0.31 0.17 -0.04 1.89 2.41 2ojmA12 ILE 16 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.42 2ojmA12 ILE 16 HG13 0.02 -0.05 -0.11 -0.04 1.21 1.02 2ojmA12 ILE 16 HG23 0.09 -0.02 -0.11 -0.04 0.93 0.85 2ojmA12 ILE 16 HD13 0.01 -0.01 0.06 -0.04 0.88 0.89 2ojmA12 HIS 17 H 0.14 0.34 0.08 -0.55 8.41 8.43 2ojmA12 HIS 17 HA -0.01 0.03 0.39 -0.75 4.63 4.29 2ojmA12 HIS 17 HB2 -0.02 0.17 0.28 -0.04 3.26 3.66 2ojmA12 HIS 17 HB3 -0.02 -0.02 0.05 -0.04 3.20 3.17 2ojmA12 HIS 17 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.93 2ojmA12 HIS 17 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 2ojmA12 ARG 18 H 0.08 0.38 -0.30 -0.55 8.46 8.06 2ojmA12 ARG 18 HA 0.03 0.07 0.50 -0.75 4.34 4.18 2ojmA12 ARG 18 HB2 0.02 0.00 0.06 -0.04 1.90 1.95 2ojmA12 ARG 18 HB3 0.02 0.08 0.03 -0.04 1.80 1.89 2ojmA12 ARG 18 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 2ojmA12 ARG 18 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2ojmA12 ARG 18 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 2ojmA12 ARG 18 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 2ojmA12 LEU 19 H 0.03 0.30 -0.18 -0.55 8.37 7.97 2ojmA12 LEU 19 HA 0.01 -0.02 0.40 -0.75 4.35 3.99 2ojmA12 LEU 19 HB2 0.02 0.15 0.40 -0.04 1.64 2.17 2ojmA12 LEU 19 HB3 0.02 -0.06 0.08 -0.04 1.64 1.63 2ojmA12 LEU 19 HG 0.01 -0.06 0.06 -0.04 1.64 1.61 2ojmA12 LEU 19 HD13 0.01 -0.02 0.08 -0.04 0.93 0.95 2ojmA12 LEU 19 HD23 0.01 -0.04 0.08 -0.04 0.89 0.90 2ojmA12 VAL 20 H 0.04 0.36 -0.74 -0.55 8.24 7.34 2ojmA12 VAL 20 HA 0.01 0.10 0.82 -0.75 4.13 4.31 2ojmA12 VAL 20 HB 0.04 0.11 -0.06 -0.04 2.12 2.17 2ojmA12 VAL 20 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.83 2ojmA12 VAL 20 HG23 -0.00 -0.03 -0.01 -0.04 0.95 0.87 2ojmA12 THR 21 H 0.01 0.88 0.22 -0.55 8.28 8.84 2ojmA12 THR 21 HA -0.02 -0.05 0.39 -0.75 4.39 3.96 2ojmA12 THR 21 HB 0.01 -0.02 0.20 -0.04 4.32 4.47 2ojmA12 THR 21 HG23 -0.01 -0.04 0.03 -0.04 1.22 1.16 2ojmA12 GLY 22 H 0.00 0.09 -0.99 -0.55 8.43 6.99 2ojmA12 GLY 22 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 2ojmA12 GLY 22 HA3 0.00 0.02 0.08 -0.51 4.01 3.61