============================================================================= 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 -3.226 14.234 6.871 -99.200 -91.000 PHE 2 1.000 -5.444 12.631 -0.314 -99.200 -91.000 HIS 3 0.900 1.205 10.660 -2.431 -99.200 -91.000 HIS 4 0.900 4.736 12.190 5.211 -99.200 -91.000 PHE 6 1.000 -4.032 6.237 -1.428 -99.200 -91.000 HIS 11 0.900 5.697 1.325 1.727 -99.200 -91.000 HIS 17 0.900 -2.615 -6.689 -0.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA9 PHE 1 HA 0.09 -0.03 0.20 -0.75 4.62 4.13 2ojmA9 PHE 1 HB2 0.10 -0.03 0.03 -0.04 3.15 3.21 2ojmA9 PHE 1 HB3 0.01 0.08 0.05 -0.04 3.06 3.15 2ojmA9 PHE 1 HD2 0.06 -0.05 -0.23 -0.04 7.28 7.02 2ojmA9 PHE 1 HE2 0.07 0.03 -0.05 -0.04 7.38 7.38 2ojmA9 PHE 1 HZ 0.07 0.04 -0.03 -0.04 7.32 7.36 2ojmA9 PHE 2 H -0.21 0.37 0.11 -0.55 8.34 8.06 2ojmA9 PHE 2 HA -0.04 0.06 0.37 -0.75 4.62 4.26 2ojmA9 PHE 2 HB2 -0.24 0.07 0.18 -0.04 3.15 3.12 2ojmA9 PHE 2 HB3 -0.07 -0.02 0.08 -0.04 3.06 3.01 2ojmA9 PHE 2 HD2 -0.12 0.00 -0.02 -0.04 7.28 7.10 2ojmA9 PHE 2 HE2 -0.08 0.02 0.01 -0.04 7.38 7.29 2ojmA9 PHE 2 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 2ojmA9 HIS 3 H 0.30 0.09 -0.47 -0.55 8.41 7.78 2ojmA9 HIS 3 HA 0.06 0.13 0.72 -0.75 4.63 4.79 2ojmA9 HIS 3 HB2 0.14 -0.00 0.05 -0.04 3.26 3.41 2ojmA9 HIS 3 HB3 0.13 0.06 -0.07 -0.04 3.20 3.28 2ojmA9 HIS 3 HD2 0.06 0.02 -0.02 -0.04 6.97 6.98 2ojmA9 HIS 3 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 2ojmA9 HIS 4 H 0.40 0.09 -0.13 -0.55 8.41 8.21 2ojmA9 HIS 4 HA 0.10 0.08 0.41 -0.75 4.63 4.47 2ojmA9 HIS 4 HB2 0.22 -0.08 0.20 -0.04 3.26 3.56 2ojmA9 HIS 4 HB3 0.14 0.04 0.03 -0.04 3.20 3.37 2ojmA9 HIS 4 HD2 0.07 -0.05 -0.02 -0.04 6.97 6.93 2ojmA9 HIS 4 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 2ojmA9 ILE 5 H 0.23 0.23 -0.71 -0.55 8.25 7.45 2ojmA9 ILE 5 HA 0.06 0.20 0.88 -0.75 4.18 4.57 2ojmA9 ILE 5 HB 0.13 0.06 0.08 -0.04 1.89 2.13 2ojmA9 ILE 5 HG12 0.46 0.23 -0.15 -0.04 1.49 1.99 2ojmA9 ILE 5 HG13 0.26 0.01 -0.12 -0.04 1.21 1.32 2ojmA9 ILE 5 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.84 2ojmA9 ILE 5 HD13 0.03 0.06 -0.26 -0.04 0.88 0.67 2ojmA9 PHE 6 H 0.12 0.37 0.07 -0.55 8.34 8.34 2ojmA9 PHE 6 HA -0.08 0.04 0.40 -0.75 4.62 4.22 2ojmA9 PHE 6 HB2 -0.34 0.26 0.34 -0.04 3.15 3.38 2ojmA9 PHE 6 HB3 -0.13 0.03 0.10 -0.04 3.06 3.02 2ojmA9 PHE 6 HD2 -0.27 0.02 0.06 -0.04 7.28 7.05 2ojmA9 PHE 6 HE2 -0.07 0.01 0.03 -0.04 7.38 7.31 2ojmA9 PHE 6 HZ -0.03 0.02 0.02 -0.04 7.32 7.28 2ojmA9 ARG 7 H 0.16 0.24 -0.69 -0.55 8.46 7.62 2ojmA9 ARG 7 HA 0.14 0.07 0.58 -0.75 4.34 4.38 2ojmA9 ARG 7 HB2 0.07 0.33 0.11 -0.04 1.90 2.37 2ojmA9 ARG 7 HB3 -0.12 0.00 -0.06 -0.04 1.80 1.59 2ojmA9 ARG 7 HG2 0.08 -0.02 0.03 -0.04 1.67 1.72 2ojmA9 ARG 7 HG3 0.24 -0.02 -0.02 -0.04 1.67 1.83 2ojmA9 ARG 7 HD2 -0.12 -0.00 -0.02 -0.04 3.22 3.04 2ojmA9 ARG 7 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 2ojmA9 GLY 8 H 0.02 -0.02 -0.40 -0.55 8.43 7.48 2ojmA9 GLY 8 HA2 -0.05 0.05 0.54 -0.51 4.01 4.04 2ojmA9 GLY 8 HA3 -0.02 0.08 0.41 -0.51 4.01 3.97 2ojmA9 ILE 9 H -0.03 1.09 0.01 -0.55 8.25 8.76 2ojmA9 ILE 9 HA -0.03 0.08 0.54 -0.75 4.18 4.01 2ojmA9 ILE 9 HB -0.20 0.02 0.03 -0.04 1.89 1.70 2ojmA9 ILE 9 HG12 -0.07 0.01 -0.04 -0.04 1.49 1.35 2ojmA9 ILE 9 HG13 -0.05 -0.05 -0.08 -0.04 1.21 0.98 2ojmA9 ILE 9 HG23 -0.13 -0.01 -0.07 -0.04 0.93 0.68 2ojmA9 ILE 9 HD13 -0.12 -0.02 -0.17 -0.04 0.88 0.53 2ojmA9 VAL 10 H -0.03 0.39 -0.17 -0.55 8.24 7.87 2ojmA9 VAL 10 HA -0.00 0.02 0.37 -0.75 4.13 3.77 2ojmA9 VAL 10 HB 0.15 0.09 0.35 -0.04 2.12 2.67 2ojmA9 VAL 10 HG13 0.13 -0.02 -0.09 -0.04 0.97 0.95 2ojmA9 VAL 10 HG23 0.07 -0.06 0.12 -0.04 0.95 1.03 2ojmA9 HIS 11 H 0.25 0.39 -0.17 -0.55 8.41 8.33 2ojmA9 HIS 11 HA 0.01 0.01 0.35 -0.75 4.63 4.26 2ojmA9 HIS 11 HB2 0.00 0.27 0.19 -0.04 3.26 3.68 2ojmA9 HIS 11 HB3 0.00 -0.01 0.03 -0.04 3.20 3.18 2ojmA9 HIS 11 HD2 0.03 -0.05 0.07 -0.04 6.97 6.98 2ojmA9 HIS 11 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 2ojmA9 VAL 12 H 0.11 0.34 -0.21 -0.55 8.24 7.94 2ojmA9 VAL 12 HA 0.04 -0.02 0.38 -0.75 4.13 3.78 2ojmA9 VAL 12 HB 0.01 -0.05 0.05 -0.04 2.12 2.09 2ojmA9 VAL 12 HG13 0.03 0.00 0.13 -0.04 0.97 1.09 2ojmA9 VAL 12 HG23 0.01 -0.04 0.12 -0.04 0.95 1.00 2ojmA9 GLY 13 H 0.03 0.74 -0.29 -0.55 8.43 8.35 2ojmA9 GLY 13 HA2 -0.00 -0.05 0.41 -0.51 4.01 3.85 2ojmA9 GLY 13 HA3 0.02 0.03 0.35 -0.51 4.01 3.90 2ojmA9 LYS 14 H 0.05 0.63 -0.32 -0.55 8.42 8.23 2ojmA9 LYS 14 HA 0.24 -0.04 0.58 -0.75 4.32 4.35 2ojmA9 LYS 14 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 2ojmA9 LYS 14 HB3 -0.05 0.24 0.30 -0.04 1.79 2.25 2ojmA9 LYS 14 HG2 -0.11 -0.04 -0.02 -0.04 1.46 1.25 2ojmA9 LYS 14 HG3 -0.03 -0.00 -0.31 -0.04 1.46 1.08 2ojmA9 LYS 14 HD2 -0.01 -0.05 0.00 -0.04 1.69 1.59 2ojmA9 LYS 14 HD3 -0.01 -0.01 0.15 -0.04 1.68 1.76 2ojmA9 LYS 14 HE2 -0.11 0.01 -0.00 -0.04 2.99 2.85 2ojmA9 LYS 14 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.85 2ojmA9 THR 15 H 0.02 0.59 0.00 -0.55 8.28 8.35 2ojmA9 THR 15 HA 0.01 -0.02 0.36 -0.75 4.39 3.98 2ojmA9 THR 15 HB 0.01 0.17 0.11 -0.04 4.32 4.58 2ojmA9 THR 15 HG23 0.00 -0.03 0.08 -0.04 1.22 1.23 2ojmA9 ILE 16 H 0.02 0.26 -0.92 -0.55 8.25 7.06 2ojmA9 ILE 16 HA -0.03 0.07 0.58 -0.75 4.18 4.05 2ojmA9 ILE 16 HB -0.09 0.30 0.17 -0.04 1.89 2.23 2ojmA9 ILE 16 HG12 -0.05 -0.04 -0.01 -0.04 1.49 1.35 2ojmA9 ILE 16 HG13 -0.03 -0.02 -0.06 -0.04 1.21 1.05 2ojmA9 ILE 16 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 2ojmA9 ILE 16 HD13 -0.02 -0.07 -0.03 -0.04 0.88 0.72 2ojmA9 HIS 17 H 0.03 0.38 0.11 -0.55 8.41 8.38 2ojmA9 HIS 17 HA -0.01 0.00 0.37 -0.75 4.63 4.23 2ojmA9 HIS 17 HB2 -0.02 0.18 0.26 -0.04 3.26 3.64 2ojmA9 HIS 17 HB3 -0.01 -0.02 0.04 -0.04 3.20 3.16 2ojmA9 HIS 17 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.96 2ojmA9 HIS 17 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.64 2ojmA9 ARG 18 H 0.08 0.34 -0.53 -0.55 8.46 7.80 2ojmA9 ARG 18 HA 0.03 0.06 0.49 -0.75 4.34 4.18 2ojmA9 ARG 18 HB2 0.02 -0.00 0.05 -0.04 1.90 1.93 2ojmA9 ARG 18 HB3 0.01 0.07 0.08 -0.04 1.80 1.92 2ojmA9 ARG 18 HG2 0.01 0.07 -0.09 -0.04 1.67 1.62 2ojmA9 ARG 18 HG3 0.01 -0.03 -0.00 -0.04 1.67 1.60 2ojmA9 ARG 18 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 2ojmA9 ARG 18 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.14 2ojmA9 LEU 19 H 0.01 0.30 -0.02 -0.55 8.37 8.11 2ojmA9 LEU 19 HA -0.00 0.06 0.40 -0.75 4.35 4.06 2ojmA9 LEU 19 HB2 -0.01 0.14 0.33 -0.04 1.64 2.06 2ojmA9 LEU 19 HB3 -0.01 -0.07 0.08 -0.04 1.64 1.59 2ojmA9 LEU 19 HG -0.01 -0.06 0.07 -0.04 1.64 1.61 2ojmA9 LEU 19 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.95 2ojmA9 LEU 19 HD23 0.00 -0.02 0.08 -0.04 0.89 0.92 2ojmA9 VAL 20 H -0.01 0.45 -0.78 -0.55 8.24 7.35 2ojmA9 VAL 20 HA -0.02 0.09 0.78 -0.75 4.13 4.23 2ojmA9 VAL 20 HB -0.08 0.11 -0.19 -0.04 2.12 1.92 2ojmA9 VAL 20 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.78 2ojmA9 VAL 20 HG23 -0.06 -0.03 -0.03 -0.04 0.95 0.79 2ojmA9 THR 21 H 0.02 0.80 0.13 -0.55 8.28 8.68 2ojmA9 THR 21 HA 0.02 -0.02 0.48 -0.75 4.39 4.11 2ojmA9 THR 21 HB 0.03 0.03 0.19 -0.04 4.32 4.53 2ojmA9 THR 21 HG23 0.02 -0.04 0.11 -0.04 1.22 1.26 2ojmA9 GLY 22 H 0.00 0.13 -0.97 -0.55 8.43 7.05 2ojmA9 GLY 22 HA2 0.00 0.02 0.10 -0.51 4.01 3.62 2ojmA9 GLY 22 HA3 0.00 0.04 0.25 -0.51 4.01 3.79