============================================================================= 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 1.641 15.719 8.001 -99.200 -91.000 PHE 2 1.000 -5.051 13.890 1.255 -99.200 -91.000 HIS 3 0.900 0.244 11.727 -2.669 -99.200 -91.000 HIS 4 0.900 5.326 11.338 4.953 -99.200 -91.000 PHE 6 1.000 -4.734 7.407 -1.124 -99.200 -91.000 HIS 11 0.900 5.050 1.459 1.183 -99.200 -91.000 HIS 17 0.900 -1.890 -7.323 -0.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA14 PHE 1 HA -0.03 0.05 0.21 -0.75 4.62 4.09 2ojmA14 PHE 1 HB2 0.01 0.04 0.10 -0.04 3.15 3.26 2ojmA14 PHE 1 HB3 0.09 -0.03 0.07 -0.04 3.06 3.14 2ojmA14 PHE 1 HD2 -0.02 -0.01 -0.04 -0.04 7.28 7.18 2ojmA14 PHE 1 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.34 2ojmA14 PHE 1 HZ 0.00 0.03 -0.01 -0.04 7.32 7.31 2ojmA14 PHE 2 H 0.41 0.24 0.11 -0.55 8.34 8.54 2ojmA14 PHE 2 HA 0.13 0.07 0.38 -0.75 4.62 4.44 2ojmA14 PHE 2 HB2 0.04 0.05 0.19 -0.04 3.15 3.38 2ojmA14 PHE 2 HB3 -0.10 -0.00 0.09 -0.04 3.06 3.01 2ojmA14 PHE 2 HD2 -0.09 -0.00 -0.01 -0.04 7.28 7.13 2ojmA14 PHE 2 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 2ojmA14 PHE 2 HZ 0.07 0.03 0.01 -0.04 7.32 7.39 2ojmA14 HIS 3 H 0.27 0.19 -0.28 -0.55 8.41 8.05 2ojmA14 HIS 3 HA 0.10 0.05 0.52 -0.75 4.63 4.54 2ojmA14 HIS 3 HB2 0.14 0.04 0.07 -0.04 3.26 3.47 2ojmA14 HIS 3 HB3 0.09 0.04 -0.04 -0.04 3.20 3.25 2ojmA14 HIS 3 HD2 0.06 0.03 0.01 -0.04 6.97 7.03 2ojmA14 HIS 3 HE1 -0.14 0.02 -0.00 -0.04 7.75 7.59 2ojmA14 HIS 4 H 0.24 0.33 -0.38 -0.55 8.41 8.06 2ojmA14 HIS 4 HA -0.05 0.03 0.38 -0.75 4.63 4.24 2ojmA14 HIS 4 HB2 -0.17 0.08 0.22 -0.04 3.26 3.35 2ojmA14 HIS 4 HB3 -0.28 -0.01 0.01 -0.04 3.20 2.88 2ojmA14 HIS 4 HD2 -0.02 -0.04 -0.04 -0.04 6.97 6.82 2ojmA14 HIS 4 HE1 -0.09 0.00 0.02 -0.04 7.75 7.64 2ojmA14 ILE 5 H 0.05 0.28 -0.75 -0.55 8.25 7.28 2ojmA14 ILE 5 HA -0.07 0.19 0.82 -0.75 4.18 4.37 2ojmA14 ILE 5 HB -0.12 0.10 0.21 -0.04 1.89 2.04 2ojmA14 ILE 5 HG12 -0.02 0.22 -0.09 -0.04 1.49 1.56 2ojmA14 ILE 5 HG13 -0.02 -0.01 -0.05 -0.04 1.21 1.08 2ojmA14 ILE 5 HG23 -0.10 -0.01 -0.02 -0.04 0.93 0.76 2ojmA14 ILE 5 HD13 -0.07 0.03 -0.28 -0.04 0.88 0.52 2ojmA14 PHE 6 H 0.12 0.39 0.18 -0.55 8.34 8.47 2ojmA14 PHE 6 HA -0.05 0.05 0.41 -0.75 4.62 4.26 2ojmA14 PHE 6 HB2 0.00 0.07 0.27 -0.04 3.15 3.46 2ojmA14 PHE 6 HB3 0.09 0.05 0.06 -0.04 3.06 3.22 2ojmA14 PHE 6 HD2 -0.12 0.01 0.05 -0.04 7.28 7.19 2ojmA14 PHE 6 HE2 0.00 0.01 0.02 -0.04 7.38 7.37 2ojmA14 PHE 6 HZ 0.03 0.02 0.01 -0.04 7.32 7.34 2ojmA14 ARG 7 H 0.11 0.43 -0.42 -0.55 8.46 8.03 2ojmA14 ARG 7 HA 0.05 0.04 0.49 -0.75 4.34 4.17 2ojmA14 ARG 7 HB2 -0.05 0.35 0.13 -0.04 1.90 2.28 2ojmA14 ARG 7 HB3 -0.26 0.01 -0.07 -0.04 1.80 1.44 2ojmA14 ARG 7 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.60 2ojmA14 ARG 7 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 2ojmA14 ARG 7 HD2 -0.23 0.00 -0.03 -0.04 3.22 2.93 2ojmA14 ARG 7 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.06 2ojmA14 GLY 8 H -0.07 -0.01 -0.57 -0.55 8.43 7.23 2ojmA14 GLY 8 HA2 -0.12 0.02 0.50 -0.51 4.01 3.89 2ojmA14 GLY 8 HA3 -0.10 0.08 0.43 -0.51 4.01 3.91 2ojmA14 ILE 9 H -0.08 1.02 -0.04 -0.55 8.25 8.60 2ojmA14 ILE 9 HA -0.06 0.07 0.57 -0.75 4.18 4.01 2ojmA14 ILE 9 HB -0.22 0.03 0.08 -0.04 1.89 1.73 2ojmA14 ILE 9 HG12 -0.11 0.00 -0.03 -0.04 1.49 1.31 2ojmA14 ILE 9 HG13 -0.10 -0.05 -0.11 -0.04 1.21 0.92 2ojmA14 ILE 9 HG23 -0.14 -0.01 -0.06 -0.04 0.93 0.67 2ojmA14 ILE 9 HD13 -0.20 -0.02 -0.21 -0.04 0.88 0.41 2ojmA14 VAL 10 H -0.03 0.61 -0.02 -0.55 8.24 8.24 2ojmA14 VAL 10 HA -0.02 0.01 0.41 -0.75 4.13 3.77 2ojmA14 VAL 10 HB 0.12 0.05 0.32 -0.04 2.12 2.57 2ojmA14 VAL 10 HG13 0.09 -0.03 -0.06 -0.04 0.97 0.92 2ojmA14 VAL 10 HG23 0.10 -0.08 0.08 -0.04 0.95 1.02 2ojmA14 HIS 11 H 0.16 0.45 -0.31 -0.55 8.41 8.16 2ojmA14 HIS 11 HA -0.06 0.04 0.46 -0.75 4.63 4.31 2ojmA14 HIS 11 HB2 -0.06 0.35 0.23 -0.04 3.26 3.75 2ojmA14 HIS 11 HB3 -0.05 -0.04 0.02 -0.04 3.20 3.08 2ojmA14 HIS 11 HD2 -0.04 -0.06 -0.01 -0.04 6.97 6.82 2ojmA14 HIS 11 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.65 2ojmA14 VAL 12 H 0.05 0.41 -0.11 -0.55 8.24 8.05 2ojmA14 VAL 12 HA 0.00 -0.02 0.38 -0.75 4.13 3.74 2ojmA14 VAL 12 HB -0.01 -0.05 0.06 -0.04 2.12 2.09 2ojmA14 VAL 12 HG13 -0.01 -0.02 0.16 -0.04 0.97 1.06 2ojmA14 VAL 12 HG23 -0.02 -0.01 0.16 -0.04 0.95 1.04 2ojmA14 GLY 13 H -0.02 0.49 -0.54 -0.55 8.43 7.81 2ojmA14 GLY 13 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 2ojmA14 GLY 13 HA3 -0.02 0.08 0.29 -0.51 4.01 3.85 2ojmA14 LYS 14 H -0.09 0.69 -0.43 -0.55 8.42 8.04 2ojmA14 LYS 14 HA -0.39 0.00 0.59 -0.75 4.32 3.77 2ojmA14 LYS 14 HB2 -0.25 0.03 0.19 -0.04 1.87 1.81 2ojmA14 LYS 14 HB3 -0.17 0.19 0.25 -0.04 1.79 2.02 2ojmA14 LYS 14 HG2 -0.13 -0.09 -0.07 -0.04 1.46 1.13 2ojmA14 LYS 14 HG3 -0.22 -0.02 0.06 -0.04 1.46 1.24 2ojmA14 LYS 14 HD2 -0.15 0.01 -0.05 -0.04 1.69 1.46 2ojmA14 LYS 14 HD3 -0.13 -0.03 -0.03 -0.04 1.68 1.45 2ojmA14 LYS 14 HE2 -0.25 -0.02 0.01 -0.04 2.99 2.68 2ojmA14 LYS 14 HE3 -0.41 0.06 0.06 -0.04 2.99 2.65 2ojmA14 THR 15 H -0.04 0.42 -0.02 -0.55 8.28 8.09 2ojmA14 THR 15 HA -0.01 -0.02 0.36 -0.75 4.39 3.96 2ojmA14 THR 15 HB -0.00 0.25 0.16 -0.04 4.32 4.69 2ojmA14 THR 15 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 2ojmA14 ILE 16 H 0.04 0.23 -0.97 -0.55 8.25 7.00 2ojmA14 ILE 16 HA 0.03 0.07 0.56 -0.75 4.18 4.08 2ojmA14 ILE 16 HB 0.11 0.28 0.13 -0.04 1.89 2.37 2ojmA14 ILE 16 HG12 0.02 -0.02 -0.02 -0.04 1.49 1.42 2ojmA14 ILE 16 HG13 0.02 -0.02 -0.07 -0.04 1.21 1.10 2ojmA14 ILE 16 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 2ojmA14 ILE 16 HD13 0.01 -0.05 -0.06 -0.04 0.88 0.74 2ojmA14 HIS 17 H 0.28 0.36 0.08 -0.55 8.41 8.58 2ojmA14 HIS 17 HA -0.01 0.02 0.39 -0.75 4.63 4.27 2ojmA14 HIS 17 HB2 -0.03 0.17 0.29 -0.04 3.26 3.65 2ojmA14 HIS 17 HB3 -0.02 -0.02 0.05 -0.04 3.20 3.17 2ojmA14 HIS 17 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.93 2ojmA14 HIS 17 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.67 2ojmA14 ARG 18 H 0.09 0.37 -0.30 -0.55 8.46 8.06 2ojmA14 ARG 18 HA 0.03 0.06 0.47 -0.75 4.34 4.15 2ojmA14 ARG 18 HB2 0.02 0.01 0.07 -0.04 1.90 1.95 2ojmA14 ARG 18 HB3 0.01 0.08 0.05 -0.04 1.80 1.89 2ojmA14 ARG 18 HG2 0.01 0.01 -0.08 -0.04 1.67 1.56 2ojmA14 ARG 18 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 2ojmA14 ARG 18 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2ojmA14 ARG 18 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 2ojmA14 LEU 19 H 0.03 0.31 -0.17 -0.55 8.37 7.99 2ojmA14 LEU 19 HA 0.00 -0.03 0.39 -0.75 4.35 3.96 2ojmA14 LEU 19 HB2 0.01 0.31 0.31 -0.04 1.64 2.23 2ojmA14 LEU 19 HB3 0.01 -0.01 0.12 -0.04 1.64 1.71 2ojmA14 LEU 19 HG 0.00 -0.04 0.05 -0.04 1.64 1.60 2ojmA14 LEU 19 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.96 2ojmA14 LEU 19 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89 2ojmA14 VAL 20 H 0.01 0.36 -0.78 -0.55 8.24 7.28 2ojmA14 VAL 20 HA -0.01 0.13 0.83 -0.75 4.13 4.32 2ojmA14 VAL 20 HB -0.02 0.11 -0.08 -0.04 2.12 2.10 2ojmA14 VAL 20 HG13 -0.09 0.01 -0.07 -0.04 0.97 0.77 2ojmA14 VAL 20 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.83 2ojmA14 THR 21 H -0.01 0.94 0.25 -0.55 8.28 8.91 2ojmA14 THR 21 HA -0.03 -0.04 0.41 -0.75 4.39 3.98 2ojmA14 THR 21 HB 0.01 0.02 0.22 -0.04 4.32 4.52 2ojmA14 THR 21 HG23 -0.00 -0.04 0.01 -0.04 1.22 1.15 2ojmA14 GLY 22 H -0.01 0.12 -0.97 -0.55 8.43 7.03 2ojmA14 GLY 22 HA2 -0.01 0.17 0.69 -0.51 4.01 4.36 2ojmA14 GLY 22 HA3 -0.00 -0.01 0.08 -0.51 4.01 3.57