============================================================================= 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 -1.222 15.127 -5.051 -99.200 -91.000 PHE 2 1.000 -1.836 16.796 1.993 -99.200 -91.000 HIS 3 0.900 -5.422 10.496 0.853 -99.200 -91.000 HIS 4 0.900 -3.338 8.369 -3.089 -99.200 -91.000 PHE 6 1.000 0.946 7.576 7.981 -99.200 -91.000 HIS 11 0.900 -3.358 -0.048 2.222 -99.200 -91.000 HIS 17 0.900 4.542 -9.184 8.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA16 PHE 1 HA -0.30 0.03 0.21 -0.75 4.62 3.81 2ojoA16 PHE 1 HB2 -0.59 -0.02 0.10 -0.04 3.15 2.59 2ojoA16 PHE 1 HB3 -0.77 0.03 -0.03 -0.04 3.06 2.24 2ojoA16 PHE 1 HD2 -0.31 -0.02 0.03 -0.04 7.28 6.94 2ojoA16 PHE 1 HE2 -0.11 0.02 0.01 -0.04 7.38 7.26 2ojoA16 PHE 1 HZ -0.08 0.03 0.01 -0.04 7.32 7.23 2ojoA16 PHE 2 H -0.53 0.20 0.09 -0.55 8.34 7.54 2ojoA16 PHE 2 HA -0.03 0.12 0.48 -0.75 4.62 4.44 2ojoA16 PHE 2 HB2 -0.10 -0.08 0.27 -0.04 3.15 3.19 2ojoA16 PHE 2 HB3 0.03 0.06 0.12 -0.04 3.06 3.22 2ojoA16 PHE 2 HD2 0.02 0.01 0.04 -0.04 7.28 7.31 2ojoA16 PHE 2 HE2 0.03 0.03 0.01 -0.04 7.38 7.40 2ojoA16 PHE 2 HZ 0.04 0.03 0.01 -0.04 7.32 7.36 2ojoA16 HIS 3 H 0.02 0.18 0.10 -0.55 8.41 8.17 2ojoA16 HIS 3 HA 0.25 0.04 0.32 -0.75 4.63 4.48 2ojoA16 HIS 3 HB2 0.13 0.05 0.00 -0.04 3.26 3.40 2ojoA16 HIS 3 HB3 0.15 0.04 0.12 -0.04 3.20 3.47 2ojoA16 HIS 3 HD2 0.15 0.02 0.06 -0.04 6.97 7.16 2ojoA16 HIS 3 HE1 -0.02 0.08 -0.05 -0.04 7.75 7.71 2ojoA16 HIS 4 H -0.17 0.04 -1.12 -0.55 8.41 6.61 2ojoA16 HIS 4 HA 0.18 0.01 0.35 -0.75 4.63 4.40 2ojoA16 HIS 4 HB2 -0.08 0.04 -0.13 -0.04 3.26 3.06 2ojoA16 HIS 4 HB3 -0.01 0.04 -0.02 -0.04 3.20 3.16 2ojoA16 HIS 4 HD2 0.04 0.01 -0.00 -0.04 6.97 6.97 2ojoA16 HIS 4 HE1 0.10 0.00 -0.02 -0.04 7.75 7.78 2ojoA16 ILE 5 H 0.12 0.62 0.07 -0.55 8.25 8.51 2ojoA16 ILE 5 HA 0.03 0.01 0.45 -0.75 4.18 3.92 2ojoA16 ILE 5 HB -0.01 -0.03 0.10 -0.04 1.89 1.91 2ojoA16 ILE 5 HG12 0.14 0.23 0.16 -0.04 1.49 1.97 2ojoA16 ILE 5 HG13 -0.00 0.00 -0.22 -0.04 1.21 0.95 2ojoA16 ILE 5 HG23 0.00 0.07 0.22 -0.04 0.93 1.18 2ojoA16 ILE 5 HD13 0.03 -0.01 0.02 -0.04 0.88 0.87 2ojoA16 PHE 6 H 0.26 0.30 -0.24 -0.55 8.34 8.10 2ojoA16 PHE 6 HA 0.05 0.04 0.41 -0.75 4.62 4.37 2ojoA16 PHE 6 HB2 0.09 -0.02 0.05 -0.04 3.15 3.22 2ojoA16 PHE 6 HB3 0.10 0.06 -0.00 -0.04 3.06 3.19 2ojoA16 PHE 6 HD2 0.06 -0.03 0.10 -0.04 7.28 7.36 2ojoA16 PHE 6 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 2ojoA16 PHE 6 HZ 0.03 0.02 0.00 -0.04 7.32 7.32 2ojoA16 ARG 7 H 0.20 0.49 -0.31 -0.55 8.46 8.29 2ojoA16 ARG 7 HA 0.16 0.04 0.65 -0.75 4.34 4.45 2ojoA16 ARG 7 HB2 -0.18 -0.06 0.07 -0.04 1.90 1.69 2ojoA16 ARG 7 HB3 0.09 0.28 0.12 -0.04 1.80 2.25 2ojoA16 ARG 7 HG2 -0.11 0.22 0.28 -0.04 1.67 2.02 2ojoA16 ARG 7 HG3 -0.24 -0.05 -0.31 -0.04 1.67 1.03 2ojoA16 ARG 7 HD2 -0.04 -0.05 -0.08 -0.04 3.22 3.00 2ojoA16 ARG 7 HD3 -0.39 -0.01 -0.03 -0.04 3.22 2.75 2ojoA16 ALA 8 H 0.01 0.86 0.15 -0.55 8.40 8.88 2ojoA16 ALA 8 HA -0.03 -0.01 0.42 -0.75 4.34 3.98 2ojoA16 ALA 8 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 2ojoA16 ILE 9 H 0.08 0.45 -0.20 -0.55 8.25 8.03 2ojoA16 ILE 9 HA 0.05 0.06 0.51 -0.75 4.18 4.05 2ojoA16 ILE 9 HB 0.03 -0.03 0.05 -0.04 1.89 1.90 2ojoA16 ILE 9 HG12 0.15 0.06 0.11 -0.04 1.49 1.77 2ojoA16 ILE 9 HG13 0.15 0.02 -0.14 -0.04 1.21 1.21 2ojoA16 ILE 9 HG23 0.01 0.07 0.07 -0.04 0.93 1.04 2ojoA16 ILE 9 HD13 -0.12 -0.04 -0.03 -0.04 0.88 0.66 2ojoA16 VAL 10 H 0.20 0.26 -0.32 -0.55 8.24 7.82 2ojoA16 VAL 10 HA 0.14 0.03 0.49 -0.75 4.13 4.04 2ojoA16 VAL 10 HB 0.26 0.13 0.39 -0.04 2.12 2.87 2ojoA16 VAL 10 HG13 0.09 -0.03 -0.07 -0.04 0.97 0.92 2ojoA16 VAL 10 HG23 0.33 -0.07 0.11 -0.04 0.95 1.28 2ojoA16 HIS 11 H 0.30 0.81 0.03 -0.55 8.41 9.01 2ojoA16 HIS 11 HA 0.03 -0.03 0.45 -0.75 4.63 4.33 2ojoA16 HIS 11 HB2 0.02 0.30 0.21 -0.04 3.26 3.75 2ojoA16 HIS 11 HB3 0.01 -0.04 -0.01 -0.04 3.20 3.12 2ojoA16 HIS 11 HD2 0.03 -0.01 0.08 -0.04 6.97 7.02 2ojoA16 HIS 11 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.69 2ojoA16 VAL 12 H 0.13 0.45 -0.10 -0.55 8.24 8.17 2ojoA16 VAL 12 HA 0.06 -0.04 0.35 -0.75 4.13 3.74 2ojoA16 VAL 12 HB 0.04 0.08 0.22 -0.04 2.12 2.42 2ojoA16 VAL 12 HG13 0.06 -0.07 0.04 -0.04 0.97 0.95 2ojoA16 VAL 12 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.89 2ojoA16 ALA 13 H 0.07 0.30 -0.51 -0.55 8.40 7.71 2ojoA16 ALA 13 HA 0.03 0.04 0.54 -0.75 4.34 4.20 2ojoA16 ALA 13 HB3 0.06 0.03 0.11 -0.04 1.41 1.56 2ojoA16 LYS 14 H 0.05 0.61 0.13 -0.55 8.42 8.65 2ojoA16 LYS 14 HA 0.05 -0.01 0.37 -0.75 4.32 3.98 2ojoA16 LYS 14 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.96 2ojoA16 LYS 14 HB3 -0.07 0.05 0.25 -0.04 1.79 1.98 2ojoA16 LYS 14 HG2 -0.17 -0.05 -0.08 -0.04 1.46 1.13 2ojoA16 LYS 14 HG3 -0.06 -0.02 -0.20 -0.04 1.46 1.13 2ojoA16 LYS 14 HD2 -0.05 -0.00 0.00 -0.04 1.69 1.59 2ojoA16 LYS 14 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.52 2ojoA16 LYS 14 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.91 2ojoA16 LYS 14 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 2ojoA16 THR 15 H -0.02 0.65 0.03 -0.55 8.28 8.40 2ojoA16 THR 15 HA -0.03 -0.02 0.37 -0.75 4.39 3.96 2ojoA16 THR 15 HB 0.03 -0.01 0.09 -0.04 4.32 4.38 2ojoA16 THR 15 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 2ojoA16 ILE 16 H 0.03 0.42 -0.09 -0.55 8.25 8.06 2ojoA16 ILE 16 HA 0.02 -0.04 0.39 -0.75 4.18 3.80 2ojoA16 ILE 16 HB 0.02 0.23 0.27 -0.04 1.89 2.37 2ojoA16 ILE 16 HG12 0.01 -0.06 0.09 -0.04 1.49 1.48 2ojoA16 ILE 16 HG13 0.02 -0.11 0.14 -0.04 1.21 1.22 2ojoA16 ILE 16 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.78 2ojoA16 ILE 16 HD13 0.01 -0.04 0.13 -0.04 0.88 0.94 2ojoA16 HIS 17 H 0.11 0.64 -0.25 -0.55 8.41 8.37 2ojoA16 HIS 17 HA -0.00 -0.03 0.40 -0.75 4.63 4.25 2ojoA16 HIS 17 HB2 -0.00 0.18 0.14 -0.04 3.26 3.54 2ojoA16 HIS 17 HB3 -0.01 0.05 0.06 -0.04 3.20 3.25 2ojoA16 HIS 17 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 2ojoA16 HIS 17 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2ojoA16 ARG 18 H 0.07 0.47 -0.29 -0.55 8.46 8.15 2ojoA16 ARG 18 HA -0.01 0.01 0.59 -0.75 4.34 4.17 2ojoA16 ARG 18 HB2 -0.02 0.17 0.06 -0.04 1.90 2.07 2ojoA16 ARG 18 HB3 -0.01 -0.06 0.23 -0.04 1.80 1.92 2ojoA16 ARG 18 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 2ojoA16 ARG 18 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.61 2ojoA16 ARG 18 HD2 -0.07 -0.02 -0.07 -0.04 3.22 3.02 2ojoA16 ARG 18 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.06 2ojoA16 LEU 19 H 0.03 1.00 0.21 -0.55 8.37 9.06 2ojoA16 LEU 19 HA 0.01 0.00 0.46 -0.75 4.35 4.07 2ojoA16 LEU 19 HB2 0.02 0.06 0.10 -0.04 1.64 1.77 2ojoA16 LEU 19 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2ojoA16 LEU 19 HG 0.01 0.01 0.01 -0.04 1.64 1.63 2ojoA16 LEU 19 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 2ojoA16 LEU 19 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2ojoA16 VAL 20 H 0.05 0.79 -0.09 -0.55 8.24 8.45 2ojoA16 VAL 20 HA 0.02 -0.01 0.42 -0.75 4.13 3.81 2ojoA16 VAL 20 HB 0.08 0.13 0.17 -0.04 2.12 2.46 2ojoA16 VAL 20 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.82 2ojoA16 VAL 20 HG23 0.00 -0.02 0.03 -0.04 0.95 0.92 2ojoA16 THR 21 H 0.07 0.24 -0.57 -0.55 8.28 7.47 2ojoA16 THR 21 HA 0.05 0.01 0.52 -0.75 4.39 4.21 2ojoA16 THR 21 HB 0.01 0.13 0.24 -0.04 4.32 4.66 2ojoA16 THR 21 HG23 -0.02 -0.05 -0.05 -0.04 1.22 1.07 2ojoA16 GLY 22 H 0.02 0.28 -0.35 -0.55 8.43 7.83 2ojoA16 GLY 22 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 2ojoA16 GLY 22 HA3 0.01 -0.00 0.19 -0.51 4.01 3.69