============================================================================= 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 17.929 -0.830 14.227 -99.200 -91.000 PHE 2 1.000 18.958 -4.425 6.323 -99.200 -91.000 HIS 3 0.900 9.909 -2.030 9.140 -99.200 -91.000 HIS 4 0.900 13.990 4.370 7.392 -99.200 -91.000 PHE 6 1.000 12.712 -5.784 3.214 -99.200 -91.000 HIS 11 0.900 -4.933 1.057 8.255 -99.200 -91.000 HIS 17 0.900 1.791 -8.119 1.844 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA20 PHE 1 HA -0.13 -0.01 0.20 -0.75 4.62 3.92 2ojnA20 PHE 1 HB2 -0.13 -0.00 0.03 -0.04 3.15 3.01 2ojnA20 PHE 1 HB3 -0.25 -0.01 -0.03 -0.04 3.06 2.73 2ojnA20 PHE 1 HD2 -0.09 -0.01 0.03 -0.04 7.28 7.18 2ojnA20 PHE 1 HE2 -0.05 0.01 0.01 -0.04 7.38 7.31 2ojnA20 PHE 1 HZ -0.05 0.01 0.01 -0.04 7.32 7.25 2ojnA20 PHE 2 H 0.21 0.28 0.02 -0.55 8.34 8.30 2ojnA20 PHE 2 HA 0.07 0.04 0.47 -0.75 4.62 4.44 2ojnA20 PHE 2 HB2 -0.12 0.04 0.15 -0.04 3.15 3.18 2ojnA20 PHE 2 HB3 -0.28 0.01 0.21 -0.04 3.06 2.96 2ojnA20 PHE 2 HD2 0.06 -0.00 0.01 -0.04 7.28 7.31 2ojnA20 PHE 2 HE2 0.05 0.00 -0.01 -0.04 7.38 7.37 2ojnA20 PHE 2 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.30 2ojnA20 HIS 3 H 0.06 0.48 -0.48 -0.55 8.41 7.93 2ojnA20 HIS 3 HA 0.06 0.17 0.67 -0.75 4.63 4.78 2ojnA20 HIS 3 HB2 -0.18 -0.01 -0.04 -0.04 3.26 3.00 2ojnA20 HIS 3 HB3 -0.08 0.02 -0.10 -0.04 3.20 3.00 2ojnA20 HIS 3 HD2 -0.10 -0.01 -0.23 -0.04 6.97 6.58 2ojnA20 HIS 3 HE1 -0.03 -0.02 -0.09 -0.04 7.75 7.57 2ojnA20 HIS 4 H -0.02 0.07 0.09 -0.55 8.41 8.00 2ojnA20 HIS 4 HA 0.10 0.07 0.34 -0.75 4.63 4.39 2ojnA20 HIS 4 HB2 0.08 -0.06 0.23 -0.04 3.26 3.47 2ojnA20 HIS 4 HB3 0.07 0.05 0.10 -0.04 3.20 3.38 2ojnA20 HIS 4 HD2 0.03 0.00 0.07 -0.04 6.97 7.03 2ojnA20 HIS 4 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2ojnA20 ILE 5 H 0.28 0.02 0.00 -0.55 8.25 8.00 2ojnA20 ILE 5 HA 0.14 -0.01 0.32 -0.75 4.18 3.87 2ojnA20 ILE 5 HB 0.19 0.01 0.02 -0.04 1.89 2.07 2ojnA20 ILE 5 HG12 0.51 0.17 -0.30 -0.04 1.49 1.83 2ojnA20 ILE 5 HG13 0.53 -0.01 -0.08 -0.04 1.21 1.61 2ojnA20 ILE 5 HG23 0.18 -0.01 0.06 -0.04 0.93 1.12 2ojnA20 ILE 5 HD13 0.35 -0.06 -0.21 -0.04 0.88 0.91 2ojnA20 PHE 6 H 0.39 -0.20 -1.08 -0.55 8.34 6.90 2ojnA20 PHE 6 HA 0.03 -0.07 0.37 -0.75 4.62 4.19 2ojnA20 PHE 6 HB2 0.04 0.08 -0.05 -0.04 3.15 3.18 2ojnA20 PHE 6 HB3 -0.10 0.01 0.13 -0.04 3.06 3.05 2ojnA20 PHE 6 HD2 -0.01 -0.07 0.00 -0.04 7.28 7.16 2ojnA20 PHE 6 HE2 -0.08 -0.04 0.01 -0.04 7.38 7.23 2ojnA20 PHE 6 HZ -0.06 -0.03 0.01 -0.04 7.32 7.20 2ojnA20 ARG 7 H 0.09 -0.05 0.13 -0.55 8.46 8.07 2ojnA20 ARG 7 HA 0.01 0.01 0.38 -0.75 4.34 3.98 2ojnA20 ARG 7 HB2 0.02 0.05 0.21 -0.04 1.90 2.14 2ojnA20 ARG 7 HB3 -0.00 -0.06 0.16 -0.04 1.80 1.86 2ojnA20 ARG 7 HG2 0.16 -0.04 0.06 -0.04 1.67 1.80 2ojnA20 ARG 7 HG3 0.11 -0.02 -0.06 -0.04 1.67 1.66 2ojnA20 ARG 7 HD2 -0.01 0.01 -0.28 -0.04 3.22 2.91 2ojnA20 ARG 7 HD3 -0.02 0.00 0.01 -0.04 3.22 3.18 2ojnA20 PRO 8 HA 0.10 0.31 0.86 -0.51 4.44 5.20 2ojnA20 PRO 8 HB2 0.05 -0.07 -0.05 -0.04 2.28 2.17 2ojnA20 PRO 8 HB3 0.06 0.12 -0.00 -0.04 2.02 2.16 2ojnA20 PRO 8 HG2 0.04 -0.09 0.05 -0.04 2.03 1.99 2ojnA20 PRO 8 HG3 0.03 0.06 0.01 -0.04 2.03 2.10 2ojnA20 PRO 8 HD2 0.03 0.05 0.24 -0.04 3.68 3.97 2ojnA20 PRO 8 HD3 0.03 0.25 0.06 -0.04 3.65 3.95 2ojnA20 ILE 9 H 0.09 0.17 0.05 -0.55 8.25 8.00 2ojnA20 ILE 9 HA 0.05 0.15 0.47 -0.75 4.18 4.10 2ojnA20 ILE 9 HB 0.05 -0.03 0.17 -0.04 1.89 2.04 2ojnA20 ILE 9 HG12 0.08 0.01 -0.00 -0.04 1.49 1.54 2ojnA20 ILE 9 HG13 0.20 0.04 -0.10 -0.04 1.21 1.30 2ojnA20 ILE 9 HG23 0.01 0.00 0.03 -0.04 0.93 0.94 2ojnA20 ILE 9 HD13 0.11 0.01 0.03 -0.04 0.88 0.99 2ojnA20 VAL 10 H 0.03 0.58 -0.29 -0.55 8.24 8.01 2ojnA20 VAL 10 HA 0.06 0.02 0.43 -0.75 4.13 3.88 2ojnA20 VAL 10 HB 0.04 0.07 0.02 -0.04 2.12 2.21 2ojnA20 VAL 10 HG13 0.04 0.03 -0.04 -0.04 0.97 0.96 2ojnA20 VAL 10 HG23 0.06 -0.05 -0.04 -0.04 0.95 0.88 2ojnA20 HIS 11 H 0.14 0.12 0.15 -0.55 8.41 8.27 2ojnA20 HIS 11 HA 0.01 0.20 0.39 -0.75 4.63 4.48 2ojnA20 HIS 11 HB2 0.01 0.12 0.20 -0.04 3.26 3.54 2ojnA20 HIS 11 HB3 0.01 -0.11 0.28 -0.04 3.20 3.34 2ojnA20 HIS 11 HD2 0.01 0.04 0.06 -0.04 6.97 7.03 2ojnA20 HIS 11 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 2ojnA20 VAL 12 H 0.09 0.21 0.15 -0.55 8.24 8.14 2ojnA20 VAL 12 HA 0.15 0.04 0.41 -0.75 4.13 3.98 2ojnA20 VAL 12 HB 0.01 0.02 0.05 -0.04 2.12 2.16 2ojnA20 VAL 12 HG13 -0.10 0.03 0.10 -0.04 0.97 0.96 2ojnA20 VAL 12 HG23 -0.06 -0.00 0.06 -0.04 0.95 0.90 2ojnA20 GLY 13 H 0.09 -0.05 -0.96 -0.55 8.43 6.96 2ojnA20 GLY 13 HA2 0.06 0.03 0.25 -0.51 4.01 3.84 2ojnA20 GLY 13 HA3 0.06 0.02 0.16 -0.51 4.01 3.74 2ojnA20 LYS 14 H 0.06 0.85 -0.36 -0.55 8.42 8.41 2ojnA20 LYS 14 HA -0.05 0.07 0.52 -0.75 4.32 4.11 2ojnA20 LYS 14 HB2 0.01 0.24 0.19 -0.04 1.87 2.26 2ojnA20 LYS 14 HB3 -0.04 -0.07 0.00 -0.04 1.79 1.64 2ojnA20 LYS 14 HG2 -0.16 -0.04 0.04 -0.04 1.46 1.25 2ojnA20 LYS 14 HG3 -0.03 0.09 0.08 -0.04 1.46 1.55 2ojnA20 LYS 14 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 2ojnA20 LYS 14 HD3 -0.08 -0.04 0.00 -0.04 1.68 1.52 2ojnA20 LYS 14 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2ojnA20 LYS 14 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.89 2ojnA20 THR 15 H 0.09 0.07 -0.13 -0.55 8.28 7.77 2ojnA20 THR 15 HA 0.07 0.05 0.38 -0.75 4.39 4.12 2ojnA20 THR 15 HB 0.07 0.04 0.40 -0.04 4.32 4.78 2ojnA20 THR 15 HG23 0.04 0.00 -0.06 -0.04 1.22 1.17 2ojnA20 ILE 16 H 0.06 0.28 0.06 -0.55 8.25 8.10 2ojnA20 ILE 16 HA 0.04 0.00 0.33 -0.75 4.18 3.80 2ojnA20 ILE 16 HB 0.03 0.01 0.07 -0.04 1.89 1.95 2ojnA20 ILE 16 HG12 0.05 -0.06 -0.06 -0.04 1.49 1.38 2ojnA20 ILE 16 HG13 0.09 0.03 -0.14 -0.04 1.21 1.15 2ojnA20 ILE 16 HG23 0.03 0.00 0.03 -0.04 0.93 0.95 2ojnA20 ILE 16 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 2ojnA20 HIS 17 H 0.16 0.14 -1.19 -0.55 8.41 6.96 2ojnA20 HIS 17 HA 0.01 0.00 0.56 -0.75 4.63 4.46 2ojnA20 HIS 17 HB2 0.02 0.06 0.16 -0.04 3.26 3.45 2ojnA20 HIS 17 HB3 0.02 0.10 0.29 -0.04 3.20 3.57 2ojnA20 HIS 17 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2ojnA20 HIS 17 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 2ojnA20 ARG 18 H 0.16 0.85 0.30 -0.55 8.46 9.22 2ojnA20 ARG 18 HA 0.19 -0.01 0.48 -0.75 4.34 4.24 2ojnA20 ARG 18 HB2 0.07 0.01 0.13 -0.04 1.90 2.07 2ojnA20 ARG 18 HB3 0.07 0.05 0.18 -0.04 1.80 2.06 2ojnA20 ARG 18 HG2 0.06 -0.04 0.16 -0.04 1.67 1.80 2ojnA20 ARG 18 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 2ojnA20 ARG 18 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.12 2ojnA20 ARG 18 HD3 0.04 0.08 -0.55 -0.04 3.22 2.75 2ojnA20 LEU 19 H 0.06 0.33 -0.55 -0.55 8.37 7.67 2ojnA20 LEU 19 HA 0.03 0.05 0.62 -0.75 4.35 4.30 2ojnA20 LEU 19 HB2 0.02 0.11 0.08 -0.04 1.64 1.82 2ojnA20 LEU 19 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 2ojnA20 LEU 19 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 2ojnA20 LEU 19 HD13 0.04 0.02 -0.20 -0.04 0.93 0.74 2ojnA20 LEU 19 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2ojnA20 VAL 20 H -0.00 0.30 -0.05 -0.55 8.24 7.94 2ojnA20 VAL 20 HA -0.02 0.03 0.40 -0.75 4.13 3.78 2ojnA20 VAL 20 HB -0.07 -0.05 0.10 -0.04 2.12 2.06 2ojnA20 VAL 20 HG13 -0.04 -0.05 0.21 -0.04 0.97 1.04 2ojnA20 VAL 20 HG23 -0.21 0.04 -0.01 -0.04 0.95 0.72 2ojnA20 THR 21 H -0.02 0.24 -0.36 -0.55 8.28 7.59 2ojnA20 THR 21 HA -0.02 0.09 0.61 -0.75 4.39 4.32 2ojnA20 THR 21 HB 0.08 -0.01 0.12 -0.04 4.32 4.47 2ojnA20 THR 21 HG23 0.05 -0.02 -0.06 -0.04 1.22 1.15 2ojnA20 GLY 22 H 0.04 0.25 -0.20 -0.55 8.43 7.97 2ojnA20 GLY 22 HA2 0.02 0.12 0.55 -0.51 4.01 4.19 2ojnA20 GLY 22 HA3 0.03 0.01 0.23 -0.51 4.01 3.76