============================================================================= 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 0.787 15.119 9.219 -99.200 -91.000 PHE 2 1.000 -4.770 14.578 1.769 -99.200 -91.000 HIS 3 0.900 1.445 10.750 -2.351 -99.200 -91.000 HIS 4 0.900 5.043 11.403 5.562 -99.200 -91.000 PHE 6 1.000 -4.067 8.397 -1.510 -99.200 -91.000 HIS 11 0.900 4.324 1.178 1.054 -99.200 -91.000 HIS 17 0.900 -2.471 -8.061 -0.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA3 PHE 1 HA -0.05 0.05 0.19 -0.75 4.62 4.05 2ojmA3 PHE 1 HB2 0.02 0.02 0.08 -0.04 3.15 3.23 2ojmA3 PHE 1 HB3 0.11 -0.01 0.01 -0.04 3.06 3.13 2ojmA3 PHE 1 HD2 -0.06 -0.01 -0.01 -0.04 7.28 7.16 2ojmA3 PHE 1 HE2 -0.03 0.02 -0.00 -0.04 7.38 7.32 2ojmA3 PHE 1 HZ -0.02 0.03 -0.00 -0.04 7.32 7.29 2ojmA3 PHE 2 H 0.45 0.22 0.10 -0.55 8.34 8.55 2ojmA3 PHE 2 HA 0.06 0.09 0.41 -0.75 4.62 4.42 2ojmA3 PHE 2 HB2 0.11 0.07 0.22 -0.04 3.15 3.51 2ojmA3 PHE 2 HB3 0.11 -0.08 0.19 -0.04 3.06 3.24 2ojmA3 PHE 2 HD2 0.07 -0.01 0.01 -0.04 7.28 7.31 2ojmA3 PHE 2 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2ojmA3 PHE 2 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 2ojmA3 HIS 3 H 0.45 0.20 0.04 -0.55 8.41 8.56 2ojmA3 HIS 3 HA 0.30 0.02 0.41 -0.75 4.63 4.61 2ojmA3 HIS 3 HB2 0.23 0.01 0.14 -0.04 3.26 3.60 2ojmA3 HIS 3 HB3 0.17 0.09 -0.07 -0.04 3.20 3.34 2ojmA3 HIS 3 HD2 0.10 0.03 0.01 -0.04 6.97 7.06 2ojmA3 HIS 3 HE1 -0.04 0.03 -0.01 -0.04 7.75 7.69 2ojmA3 HIS 4 H 0.32 0.10 -1.09 -0.55 8.41 7.19 2ojmA3 HIS 4 HA -0.01 0.03 0.33 -0.75 4.63 4.23 2ojmA3 HIS 4 HB2 0.00 -0.01 0.01 -0.04 3.26 3.22 2ojmA3 HIS 4 HB3 -0.17 0.01 0.01 -0.04 3.20 3.00 2ojmA3 HIS 4 HD2 0.07 -0.04 -0.06 -0.04 6.97 6.89 2ojmA3 HIS 4 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2ojmA3 ILE 5 H 0.04 0.54 -0.48 -0.55 8.25 7.81 2ojmA3 ILE 5 HA -0.07 0.17 0.93 -0.75 4.18 4.45 2ojmA3 ILE 5 HB -0.28 0.08 0.21 -0.04 1.89 1.86 2ojmA3 ILE 5 HG12 -0.13 0.39 0.07 -0.04 1.49 1.77 2ojmA3 ILE 5 HG13 -0.22 -0.04 0.01 -0.04 1.21 0.92 2ojmA3 ILE 5 HG23 -0.18 -0.01 -0.02 -0.04 0.93 0.68 2ojmA3 ILE 5 HD13 -0.16 0.04 -0.22 -0.04 0.88 0.49 2ojmA3 PHE 6 H 0.07 0.32 0.15 -0.55 8.34 8.32 2ojmA3 PHE 6 HA 0.01 0.04 0.39 -0.75 4.62 4.30 2ojmA3 PHE 6 HB2 0.23 -0.02 0.23 -0.04 3.15 3.56 2ojmA3 PHE 6 HB3 0.23 0.06 0.03 -0.04 3.06 3.33 2ojmA3 PHE 6 HD2 -0.03 -0.04 0.06 -0.04 7.28 7.23 2ojmA3 PHE 6 HE2 0.01 0.01 0.01 -0.04 7.38 7.36 2ojmA3 PHE 6 HZ -0.00 0.02 0.01 -0.04 7.32 7.30 2ojmA3 ARG 7 H 0.14 0.22 -0.76 -0.55 8.46 7.51 2ojmA3 ARG 7 HA 0.17 0.11 0.65 -0.75 4.34 4.51 2ojmA3 ARG 7 HB2 -0.12 -0.01 0.03 -0.04 1.90 1.77 2ojmA3 ARG 7 HB3 -0.06 0.12 0.03 -0.04 1.80 1.85 2ojmA3 ARG 7 HG2 -0.18 0.12 -0.12 -0.04 1.67 1.45 2ojmA3 ARG 7 HG3 -0.27 -0.02 -0.45 -0.04 1.67 0.89 2ojmA3 ARG 7 HD2 -0.33 0.00 -0.05 -0.04 3.22 2.81 2ojmA3 ARG 7 HD3 -0.27 -0.03 -0.04 -0.04 3.22 2.84 2ojmA3 GLY 8 H -0.01 -0.02 -0.27 -0.55 8.43 7.58 2ojmA3 GLY 8 HA2 -0.06 0.05 0.56 -0.51 4.01 4.06 2ojmA3 GLY 8 HA3 -0.05 0.09 0.44 -0.51 4.01 3.98 2ojmA3 ILE 9 H 0.03 1.12 0.04 -0.55 8.25 8.89 2ojmA3 ILE 9 HA 0.02 0.09 0.59 -0.75 4.18 4.13 2ojmA3 ILE 9 HB 0.01 0.05 0.03 -0.04 1.89 1.93 2ojmA3 ILE 9 HG12 -0.11 -0.01 -0.05 -0.04 1.49 1.28 2ojmA3 ILE 9 HG13 -0.04 0.02 -0.01 -0.04 1.21 1.13 2ojmA3 ILE 9 HG23 0.03 0.00 -0.16 -0.04 0.93 0.76 2ojmA3 ILE 9 HD13 -0.06 0.04 -0.15 -0.04 0.88 0.66 2ojmA3 VAL 10 H 0.15 0.35 -0.17 -0.55 8.24 8.02 2ojmA3 VAL 10 HA 0.08 0.02 0.40 -0.75 4.13 3.89 2ojmA3 VAL 10 HB 0.20 0.13 0.31 -0.04 2.12 2.72 2ojmA3 VAL 10 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 2ojmA3 VAL 10 HG23 0.17 -0.08 0.13 -0.04 0.95 1.13 2ojmA3 HIS 11 H 0.24 0.29 -0.53 -0.55 8.41 7.86 2ojmA3 HIS 11 HA 0.01 0.06 0.55 -0.75 4.63 4.50 2ojmA3 HIS 11 HB2 -0.01 0.28 0.23 -0.04 3.26 3.72 2ojmA3 HIS 11 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 2ojmA3 HIS 11 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.89 2ojmA3 HIS 11 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 2ojmA3 VAL 12 H 0.11 0.42 -0.09 -0.55 8.24 8.14 2ojmA3 VAL 12 HA 0.05 -0.00 0.36 -0.75 4.13 3.79 2ojmA3 VAL 12 HB 0.02 -0.04 0.06 -0.04 2.12 2.12 2ojmA3 VAL 12 HG13 0.02 -0.03 0.17 -0.04 0.97 1.09 2ojmA3 VAL 12 HG23 0.04 -0.05 0.17 -0.04 0.95 1.07 2ojmA3 GLY 13 H 0.06 0.40 -0.55 -0.55 8.43 7.79 2ojmA3 GLY 13 HA2 0.04 0.03 0.42 -0.51 4.01 3.99 2ojmA3 GLY 13 HA3 0.07 0.07 0.26 -0.51 4.01 3.90 2ojmA3 LYS 14 H 0.05 0.38 -0.27 -0.55 8.42 8.03 2ojmA3 LYS 14 HA 0.18 -0.00 0.56 -0.75 4.32 4.31 2ojmA3 LYS 14 HB2 -0.08 0.19 0.29 -0.04 1.87 2.22 2ojmA3 LYS 14 HB3 -0.06 0.02 0.14 -0.04 1.79 1.84 2ojmA3 LYS 14 HG2 -0.12 -0.04 0.11 -0.04 1.46 1.37 2ojmA3 LYS 14 HG3 -0.15 0.01 0.06 -0.04 1.46 1.33 2ojmA3 LYS 14 HD2 -0.03 0.03 -0.20 -0.04 1.69 1.45 2ojmA3 LYS 14 HD3 -0.04 -0.07 0.02 -0.04 1.68 1.55 2ojmA3 LYS 14 HE2 -0.13 0.02 -0.01 -0.04 2.99 2.83 2ojmA3 LYS 14 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2ojmA3 THR 15 H 0.05 0.67 -0.07 -0.55 8.28 8.38 2ojmA3 THR 15 HA 0.03 -0.02 0.33 -0.75 4.39 3.98 2ojmA3 THR 15 HB 0.03 0.23 0.11 -0.04 4.32 4.65 2ojmA3 THR 15 HG23 0.02 -0.02 0.04 -0.04 1.22 1.22 2ojmA3 ILE 16 H 0.05 0.24 -0.98 -0.55 8.25 7.00 2ojmA3 ILE 16 HA -0.01 0.08 0.55 -0.75 4.18 4.04 2ojmA3 ILE 16 HB -0.08 0.23 0.16 -0.04 1.89 2.16 2ojmA3 ILE 16 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.34 2ojmA3 ILE 16 HG13 0.00 0.13 -0.01 -0.04 1.21 1.29 2ojmA3 ILE 16 HG23 -0.10 -0.02 -0.08 -0.04 0.93 0.70 2ojmA3 ILE 16 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 2ojmA3 HIS 17 H 0.10 0.35 0.08 -0.55 8.41 8.40 2ojmA3 HIS 17 HA -0.01 0.02 0.39 -0.75 4.63 4.27 2ojmA3 HIS 17 HB2 -0.02 0.14 0.28 -0.04 3.26 3.63 2ojmA3 HIS 17 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.18 2ojmA3 HIS 17 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.95 2ojmA3 HIS 17 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2ojmA3 ARG 18 H 0.10 0.39 -0.22 -0.55 8.46 8.17 2ojmA3 ARG 18 HA 0.04 0.06 0.43 -0.75 4.34 4.12 2ojmA3 ARG 18 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 2ojmA3 ARG 18 HB3 0.02 0.06 0.02 -0.04 1.80 1.87 2ojmA3 ARG 18 HG2 0.01 0.01 -0.05 -0.04 1.67 1.61 2ojmA3 ARG 18 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2ojmA3 ARG 18 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2ojmA3 ARG 18 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 2ojmA3 LEU 19 H 0.02 0.28 -0.27 -0.55 8.37 7.86 2ojmA3 LEU 19 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 2ojmA3 LEU 19 HB2 0.01 -0.03 0.21 -0.04 1.64 1.78 2ojmA3 LEU 19 HB3 -0.00 0.06 0.39 -0.04 1.64 2.04 2ojmA3 LEU 19 HG -0.00 -0.04 0.15 -0.04 1.64 1.70 2ojmA3 LEU 19 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2ojmA3 LEU 19 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.60 2ojmA3 VAL 20 H -0.00 0.37 -0.75 -0.55 8.24 7.31 2ojmA3 VAL 20 HA -0.02 0.11 0.86 -0.75 4.13 4.33 2ojmA3 VAL 20 HB -0.06 0.13 -0.05 -0.04 2.12 2.10 2ojmA3 VAL 20 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.80 2ojmA3 VAL 20 HG23 -0.05 -0.03 -0.00 -0.04 0.95 0.83 2ojmA3 THR 21 H 0.01 1.03 0.27 -0.55 8.28 9.04 2ojmA3 THR 21 HA 0.01 0.00 0.47 -0.75 4.39 4.12 2ojmA3 THR 21 HB 0.03 -0.02 0.09 -0.04 4.32 4.37 2ojmA3 THR 21 HG23 0.02 -0.03 0.10 -0.04 1.22 1.26 2ojmA3 GLY 22 H 0.00 0.15 -0.95 -0.55 8.43 7.09 2ojmA3 GLY 22 HA2 0.00 0.15 0.65 -0.51 4.01 4.31 2ojmA3 GLY 22 HA3 0.01 0.01 0.10 -0.51 4.01 3.61