============================================================================= 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 -2.224 16.652 5.539 -99.200 -91.000 PHE 2 1.000 -5.435 15.066 3.219 -99.200 -91.000 HIS 3 0.900 0.873 12.040 -2.646 -99.200 -91.000 HIS 4 0.900 5.115 11.159 4.878 -99.200 -91.000 PHE 6 1.000 -4.806 7.878 -1.076 -99.200 -91.000 HIS 11 0.900 4.713 2.235 0.583 -99.200 -91.000 HIS 17 0.900 -2.115 -7.806 -1.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA17 PHE 1 HA 0.03 0.00 0.24 -0.75 4.62 4.14 2ojmA17 PHE 1 HB2 -0.11 0.02 -0.01 -0.04 3.15 3.01 2ojmA17 PHE 1 HB3 -0.08 0.07 0.06 -0.04 3.06 3.07 2ojmA17 PHE 1 HD2 -0.23 0.01 -0.17 -0.04 7.28 6.84 2ojmA17 PHE 1 HE2 -0.99 0.04 0.01 -0.04 7.38 6.39 2ojmA17 PHE 1 HZ -0.08 0.05 0.02 -0.04 7.32 7.26 2ojmA17 PHE 2 H -1.11 0.33 0.12 -0.55 8.34 7.12 2ojmA17 PHE 2 HA 0.11 0.05 0.36 -0.75 4.62 4.38 2ojmA17 PHE 2 HB2 -0.38 0.04 0.15 -0.04 3.15 2.92 2ojmA17 PHE 2 HB3 -0.09 0.01 0.04 -0.04 3.06 2.97 2ojmA17 PHE 2 HD2 -0.36 -0.00 0.09 -0.04 7.28 6.96 2ojmA17 PHE 2 HE2 0.17 0.02 0.02 -0.04 7.38 7.55 2ojmA17 PHE 2 HZ 0.19 0.02 0.01 -0.04 7.32 7.50 2ojmA17 HIS 3 H 0.21 0.13 -0.70 -0.55 8.41 7.51 2ojmA17 HIS 3 HA 0.18 0.08 0.55 -0.75 4.63 4.68 2ojmA17 HIS 3 HB2 0.08 0.03 0.05 -0.04 3.26 3.38 2ojmA17 HIS 3 HB3 0.09 0.05 -0.07 -0.04 3.20 3.22 2ojmA17 HIS 3 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.91 2ojmA17 HIS 3 HE1 -0.06 0.02 -0.00 -0.04 7.75 7.66 2ojmA17 HIS 4 H 0.34 0.41 -0.04 -0.55 8.41 8.58 2ojmA17 HIS 4 HA 0.07 0.05 0.39 -0.75 4.63 4.38 2ojmA17 HIS 4 HB2 0.12 0.08 0.22 -0.04 3.26 3.65 2ojmA17 HIS 4 HB3 0.06 0.01 0.01 -0.04 3.20 3.23 2ojmA17 HIS 4 HD2 0.01 0.01 0.04 -0.04 6.97 6.99 2ojmA17 HIS 4 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 2ojmA17 ILE 5 H 0.21 0.22 -0.87 -0.55 8.25 7.26 2ojmA17 ILE 5 HA 0.05 0.18 0.74 -0.75 4.18 4.40 2ojmA17 ILE 5 HB 0.12 0.10 0.19 -0.04 1.89 2.26 2ojmA17 ILE 5 HG12 0.18 0.15 -0.11 -0.04 1.49 1.67 2ojmA17 ILE 5 HG13 0.08 0.01 -0.06 -0.04 1.21 1.19 2ojmA17 ILE 5 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.82 2ojmA17 ILE 5 HD13 0.07 0.02 -0.30 -0.04 0.88 0.63 2ojmA17 PHE 6 H 0.26 0.43 0.15 -0.55 8.34 8.63 2ojmA17 PHE 6 HA 0.03 0.04 0.40 -0.75 4.62 4.33 2ojmA17 PHE 6 HB2 -0.05 0.08 0.30 -0.04 3.15 3.44 2ojmA17 PHE 6 HB3 0.00 0.03 0.05 -0.04 3.06 3.09 2ojmA17 PHE 6 HD2 -0.01 0.07 0.10 -0.04 7.28 7.41 2ojmA17 PHE 6 HE2 -0.02 0.01 0.03 -0.04 7.38 7.36 2ojmA17 PHE 6 HZ -0.02 0.01 0.02 -0.04 7.32 7.29 2ojmA17 ARG 7 H 0.16 0.40 -0.51 -0.55 8.46 7.95 2ojmA17 ARG 7 HA 0.17 0.04 0.54 -0.75 4.34 4.34 2ojmA17 ARG 7 HB2 0.00 0.32 0.12 -0.04 1.90 2.30 2ojmA17 ARG 7 HB3 -0.26 0.01 -0.06 -0.04 1.80 1.45 2ojmA17 ARG 7 HG2 0.14 -0.03 0.02 -0.04 1.67 1.77 2ojmA17 ARG 7 HG3 0.13 0.01 -0.01 -0.04 1.67 1.76 2ojmA17 ARG 7 HD2 -0.26 0.00 -0.01 -0.04 3.22 2.91 2ojmA17 ARG 7 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.21 2ojmA17 GLY 8 H 0.01 0.00 -0.54 -0.55 8.43 7.36 2ojmA17 GLY 8 HA2 -0.07 0.02 0.54 -0.51 4.01 3.99 2ojmA17 GLY 8 HA3 -0.01 0.08 0.44 -0.51 4.01 4.01 2ojmA17 ILE 9 H 0.00 1.05 -0.00 -0.55 8.25 8.75 2ojmA17 ILE 9 HA -0.01 0.08 0.55 -0.75 4.18 4.05 2ojmA17 ILE 9 HB -0.10 0.04 0.04 -0.04 1.89 1.83 2ojmA17 ILE 9 HG12 -0.11 -0.02 -0.06 -0.04 1.49 1.27 2ojmA17 ILE 9 HG13 -0.05 0.01 -0.03 -0.04 1.21 1.11 2ojmA17 ILE 9 HG23 -0.07 -0.00 -0.15 -0.04 0.93 0.67 2ojmA17 ILE 9 HD13 -0.03 0.02 -0.16 -0.04 0.88 0.66 2ojmA17 VAL 10 H 0.08 0.47 -0.09 -0.55 8.24 8.15 2ojmA17 VAL 10 HA 0.03 0.02 0.40 -0.75 4.13 3.83 2ojmA17 VAL 10 HB 0.23 0.08 0.35 -0.04 2.12 2.73 2ojmA17 VAL 10 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 2ojmA17 VAL 10 HG23 0.17 -0.07 0.10 -0.04 0.95 1.11 2ojmA17 HIS 11 H 0.34 0.39 -0.14 -0.55 8.41 8.45 2ojmA17 HIS 11 HA -0.02 0.01 0.38 -0.75 4.63 4.24 2ojmA17 HIS 11 HB2 -0.01 0.18 0.20 -0.04 3.26 3.59 2ojmA17 HIS 11 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.14 2ojmA17 HIS 11 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 2ojmA17 HIS 11 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 2ojmA17 VAL 12 H 0.10 0.36 -0.20 -0.55 8.24 7.95 2ojmA17 VAL 12 HA 0.02 -0.03 0.36 -0.75 4.13 3.73 2ojmA17 VAL 12 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 2ojmA17 VAL 12 HG13 0.02 -0.02 0.14 -0.04 0.97 1.07 2ojmA17 VAL 12 HG23 0.01 -0.05 0.07 -0.04 0.95 0.94 2ojmA17 GLY 13 H -0.01 0.48 -0.59 -0.55 8.43 7.77 2ojmA17 GLY 13 HA2 -0.05 -0.05 0.38 -0.51 4.01 3.78 2ojmA17 GLY 13 HA3 -0.08 0.07 0.35 -0.51 4.01 3.84 2ojmA17 LYS 14 H -0.08 0.81 -0.31 -0.55 8.42 8.29 2ojmA17 LYS 14 HA -0.24 -0.04 0.52 -0.75 4.32 3.81 2ojmA17 LYS 14 HB2 -0.13 -0.02 0.17 -0.04 1.87 1.85 2ojmA17 LYS 14 HB3 -0.07 0.20 0.22 -0.04 1.79 2.10 2ojmA17 LYS 14 HG2 -0.05 -0.10 0.07 -0.04 1.46 1.35 2ojmA17 LYS 14 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 2ojmA17 LYS 14 HD2 -0.02 0.05 -0.30 -0.04 1.69 1.38 2ojmA17 LYS 14 HD3 -0.02 -0.05 -0.11 -0.04 1.68 1.47 2ojmA17 LYS 14 HE2 -0.06 0.03 -0.00 -0.04 2.99 2.92 2ojmA17 LYS 14 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2ojmA17 THR 15 H -0.03 0.43 -0.08 -0.55 8.28 8.05 2ojmA17 THR 15 HA 0.00 -0.02 0.37 -0.75 4.39 3.99 2ojmA17 THR 15 HB 0.00 0.26 0.15 -0.04 4.32 4.69 2ojmA17 THR 15 HG23 0.01 -0.03 0.08 -0.04 1.22 1.24 2ojmA17 ILE 16 H -0.03 0.31 -0.91 -0.55 8.25 7.07 2ojmA17 ILE 16 HA 0.04 0.08 0.56 -0.75 4.18 4.10 2ojmA17 ILE 16 HB 0.02 0.27 0.23 -0.04 1.89 2.37 2ojmA17 ILE 16 HG12 0.02 -0.03 -0.06 -0.04 1.49 1.38 2ojmA17 ILE 16 HG13 -0.00 0.10 -0.06 -0.04 1.21 1.21 2ojmA17 ILE 16 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 2ojmA17 ILE 16 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2ojmA17 HIS 17 H 0.07 0.40 0.14 -0.55 8.41 8.48 2ojmA17 HIS 17 HA 0.00 0.02 0.38 -0.75 4.63 4.28 2ojmA17 HIS 17 HB2 -0.00 0.11 0.25 -0.04 3.26 3.58 2ojmA17 HIS 17 HB3 -0.00 -0.01 0.05 -0.04 3.20 3.20 2ojmA17 HIS 17 HD2 0.00 -0.05 0.05 -0.04 6.97 6.92 2ojmA17 HIS 17 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2ojmA17 ARG 18 H 0.10 0.38 -0.32 -0.55 8.46 8.06 2ojmA17 ARG 18 HA 0.04 0.05 0.48 -0.75 4.34 4.15 2ojmA17 ARG 18 HB2 0.04 0.02 0.08 -0.04 1.90 2.00 2ojmA17 ARG 18 HB3 0.03 0.05 0.05 -0.04 1.80 1.89 2ojmA17 ARG 18 HG2 0.02 -0.00 0.03 -0.04 1.67 1.67 2ojmA17 ARG 18 HG3 0.02 -0.02 0.00 -0.04 1.67 1.63 2ojmA17 ARG 18 HD2 0.01 0.00 -0.04 -0.04 3.22 3.16 2ojmA17 ARG 18 HD3 0.01 0.02 -0.14 -0.04 3.22 3.07 2ojmA17 LEU 19 H 0.04 0.30 -0.19 -0.55 8.37 7.97 2ojmA17 LEU 19 HA 0.02 -0.04 0.40 -0.75 4.35 3.97 2ojmA17 LEU 19 HB2 0.02 0.15 0.29 -0.04 1.64 2.07 2ojmA17 LEU 19 HB3 0.03 -0.02 0.23 -0.04 1.64 1.84 2ojmA17 LEU 19 HG 0.01 -0.05 0.16 -0.04 1.64 1.73 2ojmA17 LEU 19 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 2ojmA17 LEU 19 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2ojmA17 VAL 20 H 0.05 0.43 -0.79 -0.55 8.24 7.38 2ojmA17 VAL 20 HA 0.02 0.09 0.77 -0.75 4.13 4.25 2ojmA17 VAL 20 HB 0.06 0.12 -0.15 -0.04 2.12 2.11 2ojmA17 VAL 20 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.88 2ojmA17 VAL 20 HG23 0.02 -0.03 -0.04 -0.04 0.95 0.86 2ojmA17 THR 21 H 0.02 0.98 0.26 -0.55 8.28 8.99 2ojmA17 THR 21 HA -0.02 -0.06 0.37 -0.75 4.39 3.92 2ojmA17 THR 21 HB 0.01 0.27 0.28 -0.04 4.32 4.84 2ojmA17 THR 21 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2ojmA17 GLY 22 H 0.01 0.15 -1.03 -0.55 8.43 7.01 2ojmA17 GLY 22 HA2 0.00 -0.01 0.19 -0.51 4.01 3.68 2ojmA17 GLY 22 HA3 0.01 0.02 0.08 -0.51 4.01 3.60