============================================================================= 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 -1.156 13.374 9.102 -99.200 -91.000 PHE 2 1.000 -4.630 13.728 -0.282 -99.200 -91.000 HIS 3 0.900 1.020 12.048 -2.286 -99.200 -91.000 HIS 4 0.900 5.243 11.646 5.531 -99.200 -91.000 PHE 6 1.000 -4.656 8.143 -0.625 -99.200 -91.000 HIS 11 0.900 4.261 1.813 0.960 -99.200 -91.000 HIS 17 0.900 -2.474 -7.380 -0.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA20 PHE 1 HA 0.13 0.05 0.18 -0.75 4.62 4.23 2ojmA20 PHE 1 HB2 0.06 0.05 0.10 -0.04 3.15 3.32 2ojmA20 PHE 1 HB3 0.12 0.01 0.04 -0.04 3.06 3.19 2ojmA20 PHE 1 HD2 0.06 -0.02 0.01 -0.04 7.28 7.29 2ojmA20 PHE 1 HE2 0.04 0.03 -0.01 -0.04 7.38 7.40 2ojmA20 PHE 1 HZ 0.03 0.04 -0.01 -0.04 7.32 7.33 2ojmA20 PHE 2 H 0.42 0.25 0.12 -0.55 8.34 8.58 2ojmA20 PHE 2 HA 0.13 0.06 0.39 -0.75 4.62 4.44 2ojmA20 PHE 2 HB2 0.06 0.04 0.19 -0.04 3.15 3.40 2ojmA20 PHE 2 HB3 -0.04 0.00 0.08 -0.04 3.06 3.07 2ojmA20 PHE 2 HD2 -0.18 -0.01 -0.01 -0.04 7.28 7.04 2ojmA20 PHE 2 HE2 -0.11 0.02 0.01 -0.04 7.38 7.26 2ojmA20 PHE 2 HZ -0.06 0.02 0.02 -0.04 7.32 7.26 2ojmA20 HIS 3 H 0.33 0.13 -0.37 -0.55 8.41 7.95 2ojmA20 HIS 3 HA 0.08 0.16 0.79 -0.75 4.63 4.91 2ojmA20 HIS 3 HB2 0.18 0.00 0.06 -0.04 3.26 3.46 2ojmA20 HIS 3 HB3 0.14 0.05 -0.04 -0.04 3.20 3.31 2ojmA20 HIS 3 HD2 0.13 0.01 -0.02 -0.04 6.97 7.04 2ojmA20 HIS 3 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.67 2ojmA20 HIS 4 H 0.35 0.09 -0.16 -0.55 8.41 8.15 2ojmA20 HIS 4 HA 0.05 0.10 0.46 -0.75 4.63 4.49 2ojmA20 HIS 4 HB2 0.20 0.12 0.16 -0.04 3.26 3.71 2ojmA20 HIS 4 HB3 0.10 0.01 0.03 -0.04 3.20 3.29 2ojmA20 HIS 4 HD2 0.09 -0.06 -0.08 -0.04 6.97 6.87 2ojmA20 HIS 4 HE1 0.05 0.01 0.02 -0.04 7.75 7.78 2ojmA20 ILE 5 H 0.08 0.43 -0.42 -0.55 8.25 7.78 2ojmA20 ILE 5 HA -0.13 0.20 0.89 -0.75 4.18 4.39 2ojmA20 ILE 5 HB -0.16 0.07 0.06 -0.04 1.89 1.82 2ojmA20 ILE 5 HG12 -0.26 0.07 -0.08 -0.04 1.49 1.18 2ojmA20 ILE 5 HG13 -0.75 -0.01 -0.09 -0.04 1.21 0.32 2ojmA20 ILE 5 HG23 -0.26 -0.01 -0.06 -0.04 0.93 0.56 2ojmA20 ILE 5 HD13 -0.31 0.07 -0.22 -0.04 0.88 0.38 2ojmA20 PHE 6 H 0.08 0.35 -0.01 -0.55 8.34 8.20 2ojmA20 PHE 6 HA -0.12 0.03 0.39 -0.75 4.62 4.17 2ojmA20 PHE 6 HB2 -0.21 0.33 0.39 -0.04 3.15 3.62 2ojmA20 PHE 6 HB3 -0.05 0.01 0.06 -0.04 3.06 3.04 2ojmA20 PHE 6 HD2 -0.40 0.09 0.15 -0.04 7.28 7.08 2ojmA20 PHE 6 HE2 -0.33 -0.01 0.04 -0.04 7.38 7.04 2ojmA20 PHE 6 HZ -0.14 0.00 0.02 -0.04 7.32 7.17 2ojmA20 ARG 7 H 0.08 0.15 -0.79 -0.55 8.46 7.35 2ojmA20 ARG 7 HA 0.13 0.08 0.56 -0.75 4.34 4.36 2ojmA20 ARG 7 HB2 -0.02 0.33 0.09 -0.04 1.90 2.26 2ojmA20 ARG 7 HB3 -0.27 -0.00 -0.06 -0.04 1.80 1.42 2ojmA20 ARG 7 HG2 0.11 -0.03 0.01 -0.04 1.67 1.72 2ojmA20 ARG 7 HG3 0.09 0.03 0.02 -0.04 1.67 1.77 2ojmA20 ARG 7 HD2 -0.19 0.00 -0.01 -0.04 3.22 2.98 2ojmA20 ARG 7 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 2ojmA20 GLY 8 H -0.08 -0.03 -0.39 -0.55 8.43 7.38 2ojmA20 GLY 8 HA2 -0.13 0.04 0.52 -0.51 4.01 3.93 2ojmA20 GLY 8 HA3 -0.11 0.07 0.41 -0.51 4.01 3.88 2ojmA20 ILE 9 H -0.10 1.08 -0.03 -0.55 8.25 8.65 2ojmA20 ILE 9 HA -0.08 0.08 0.56 -0.75 4.18 3.99 2ojmA20 ILE 9 HB -0.23 0.02 0.03 -0.04 1.89 1.68 2ojmA20 ILE 9 HG12 -0.15 0.01 -0.05 -0.04 1.49 1.27 2ojmA20 ILE 9 HG13 -0.15 -0.05 -0.10 -0.04 1.21 0.86 2ojmA20 ILE 9 HG23 -0.16 0.00 -0.12 -0.04 0.93 0.62 2ojmA20 ILE 9 HD13 -0.29 -0.02 -0.17 -0.04 0.88 0.36 2ojmA20 VAL 10 H -0.01 0.41 -0.15 -0.55 8.24 7.94 2ojmA20 VAL 10 HA -0.02 0.02 0.40 -0.75 4.13 3.78 2ojmA20 VAL 10 HB 0.18 0.10 0.33 -0.04 2.12 2.69 2ojmA20 VAL 10 HG13 0.03 -0.03 -0.05 -0.04 0.97 0.88 2ojmA20 VAL 10 HG23 0.11 -0.08 0.12 -0.04 0.95 1.06 2ojmA20 HIS 11 H 0.22 0.39 -0.38 -0.55 8.41 8.10 2ojmA20 HIS 11 HA -0.06 0.04 0.46 -0.75 4.63 4.31 2ojmA20 HIS 11 HB2 -0.05 0.18 0.22 -0.04 3.26 3.56 2ojmA20 HIS 11 HB3 -0.05 -0.06 0.03 -0.04 3.20 3.08 2ojmA20 HIS 11 HD2 -0.03 -0.03 0.01 -0.04 6.97 6.88 2ojmA20 HIS 11 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 2ojmA20 VAL 12 H 0.05 0.43 -0.13 -0.55 8.24 8.04 2ojmA20 VAL 12 HA -0.01 -0.03 0.38 -0.75 4.13 3.72 2ojmA20 VAL 12 HB -0.03 -0.05 0.07 -0.04 2.12 2.07 2ojmA20 VAL 12 HG13 -0.02 -0.04 0.17 -0.04 0.97 1.04 2ojmA20 VAL 12 HG23 -0.04 -0.02 0.14 -0.04 0.95 0.99 2ojmA20 GLY 13 H -0.06 0.41 -0.68 -0.55 8.43 7.56 2ojmA20 GLY 13 HA2 -0.07 -0.01 0.38 -0.51 4.01 3.81 2ojmA20 GLY 13 HA3 -0.13 0.07 0.28 -0.51 4.01 3.73 2ojmA20 LYS 14 H -0.16 0.72 -0.30 -0.55 8.42 8.12 2ojmA20 LYS 14 HA -0.55 0.04 0.70 -0.75 4.32 3.75 2ojmA20 LYS 14 HB2 -0.24 0.08 0.18 -0.04 1.87 1.85 2ojmA20 LYS 14 HB3 -0.15 0.06 0.20 -0.04 1.79 1.85 2ojmA20 LYS 14 HG2 -0.11 -0.10 0.09 -0.04 1.46 1.31 2ojmA20 LYS 14 HG3 -0.14 0.01 0.04 -0.04 1.46 1.33 2ojmA20 LYS 14 HD2 -0.07 0.01 -0.17 -0.04 1.69 1.42 2ojmA20 LYS 14 HD3 -0.05 -0.03 -0.05 -0.04 1.68 1.51 2ojmA20 LYS 14 HE2 -0.21 0.03 0.02 -0.04 2.99 2.79 2ojmA20 LYS 14 HE3 -0.10 -0.02 -0.02 -0.04 2.99 2.82 2ojmA20 THR 15 H -0.07 0.48 0.04 -0.55 8.28 8.18 2ojmA20 THR 15 HA -0.02 -0.01 0.34 -0.75 4.39 3.94 2ojmA20 THR 15 HB -0.02 0.16 0.09 -0.04 4.32 4.51 2ojmA20 THR 15 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 2ojmA20 ILE 16 H -0.03 0.23 -0.89 -0.55 8.25 7.01 2ojmA20 ILE 16 HA 0.03 0.09 0.60 -0.75 4.18 4.14 2ojmA20 ILE 16 HB 0.06 -0.02 -0.04 -0.04 1.89 1.85 2ojmA20 ILE 16 HG12 -0.02 0.09 -0.01 -0.04 1.49 1.52 2ojmA20 ILE 16 HG13 0.16 0.01 0.12 -0.04 1.21 1.47 2ojmA20 ILE 16 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 2ojmA20 ILE 16 HD13 0.07 -0.04 0.03 -0.04 0.88 0.90 2ojmA20 HIS 17 H 0.13 0.31 0.03 -0.55 8.41 8.32 2ojmA20 HIS 17 HA -0.01 0.02 0.40 -0.75 4.63 4.28 2ojmA20 HIS 17 HB2 -0.02 0.13 0.32 -0.04 3.26 3.65 2ojmA20 HIS 17 HB3 -0.02 -0.03 0.06 -0.04 3.20 3.17 2ojmA20 HIS 17 HD2 -0.02 -0.04 0.05 -0.04 6.97 6.91 2ojmA20 HIS 17 HE1 -0.01 -0.05 0.03 -0.04 7.75 7.68 2ojmA20 ARG 18 H 0.09 0.41 -0.24 -0.55 8.46 8.17 2ojmA20 ARG 18 HA 0.03 0.05 0.47 -0.75 4.34 4.13 2ojmA20 ARG 18 HB2 0.03 0.00 0.06 -0.04 1.90 1.95 2ojmA20 ARG 18 HB3 0.02 0.08 0.03 -0.04 1.80 1.88 2ojmA20 ARG 18 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.60 2ojmA20 ARG 18 HG3 0.01 -0.02 0.00 -0.04 1.67 1.63 2ojmA20 ARG 18 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2ojmA20 ARG 18 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.15 2ojmA20 LEU 19 H 0.03 0.27 -0.21 -0.55 8.37 7.91 2ojmA20 LEU 19 HA 0.01 0.00 0.39 -0.75 4.35 4.00 2ojmA20 LEU 19 HB2 0.01 0.31 0.32 -0.04 1.64 2.24 2ojmA20 LEU 19 HB3 0.02 -0.03 0.12 -0.04 1.64 1.71 2ojmA20 LEU 19 HG 0.01 -0.06 0.05 -0.04 1.64 1.59 2ojmA20 LEU 19 HD13 0.01 0.01 0.07 -0.04 0.93 0.97 2ojmA20 LEU 19 HD23 0.01 -0.02 0.06 -0.04 0.89 0.89 2ojmA20 VAL 20 H 0.03 0.33 -0.76 -0.55 8.24 7.29 2ojmA20 VAL 20 HA 0.00 0.13 0.85 -0.75 4.13 4.36 2ojmA20 VAL 20 HB 0.03 0.12 -0.06 -0.04 2.12 2.17 2ojmA20 VAL 20 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.84 2ojmA20 VAL 20 HG23 -0.00 -0.03 -0.01 -0.04 0.95 0.86 2ojmA20 THR 21 H 0.01 0.98 0.27 -0.55 8.28 8.99 2ojmA20 THR 21 HA -0.02 -0.04 0.41 -0.75 4.39 3.98 2ojmA20 THR 21 HB 0.01 0.02 0.20 -0.04 4.32 4.51 2ojmA20 THR 21 HG23 -0.01 -0.04 0.01 -0.04 1.22 1.14 2ojmA20 GLY 22 H 0.00 0.21 -0.97 -0.55 8.43 7.12 2ojmA20 GLY 22 HA2 -0.00 0.03 0.08 -0.51 4.01 3.61 2ojmA20 GLY 22 HA3 -0.00 0.05 0.32 -0.51 4.01 3.86