============================================================================= 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 -4.464 8.410 19.082 -99.200 -91.000 PHE 2 1.000 4.768 7.227 14.600 -99.200 -91.000 HIS 3 0.900 -0.094 3.456 10.343 -99.200 -91.000 HIS 4 0.900 -4.025 9.826 10.071 -99.200 -91.000 PHE 6 1.000 8.122 8.151 10.630 -99.200 -91.000 HIS 11 0.900 -4.448 0.258 8.602 -99.200 -91.000 HIS 17 0.900 1.769 -8.293 2.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA13 PHE 1 HA -0.01 0.02 0.20 -0.75 4.62 4.07 2ojnA13 PHE 1 HB2 0.04 0.01 0.10 -0.04 3.15 3.26 2ojnA13 PHE 1 HB3 0.07 0.01 0.06 -0.04 3.06 3.16 2ojnA13 PHE 1 HD2 0.00 -0.01 0.03 -0.04 7.28 7.26 2ojnA13 PHE 1 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 2ojnA13 PHE 1 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 2ojnA13 PHE 2 H 0.38 0.18 0.04 -0.55 8.34 8.39 2ojnA13 PHE 2 HA 0.04 0.04 0.54 -0.75 4.62 4.49 2ojnA13 PHE 2 HB2 0.02 0.01 0.12 -0.04 3.15 3.27 2ojnA13 PHE 2 HB3 0.01 0.03 0.17 -0.04 3.06 3.24 2ojnA13 PHE 2 HD2 -0.05 -0.02 0.05 -0.04 7.28 7.22 2ojnA13 PHE 2 HE2 -0.20 0.00 -0.01 -0.04 7.38 7.13 2ojnA13 PHE 2 HZ -1.24 0.01 0.00 -0.04 7.32 6.04 2ojnA13 HIS 3 H 0.11 0.55 -0.49 -0.55 8.41 8.03 2ojnA13 HIS 3 HA -0.17 0.19 0.75 -0.75 4.63 4.64 2ojnA13 HIS 3 HB2 -0.06 -0.02 -0.29 -0.04 3.26 2.85 2ojnA13 HIS 3 HB3 -0.04 0.02 -0.05 -0.04 3.20 3.08 2ojnA13 HIS 3 HD2 0.04 0.11 0.13 -0.04 6.97 7.22 2ojnA13 HIS 3 HE1 -0.19 -0.01 -0.02 -0.04 7.75 7.49 2ojnA13 HIS 4 H 0.21 0.00 0.16 -0.55 8.41 8.25 2ojnA13 HIS 4 HA 0.11 0.23 0.87 -0.75 4.63 5.09 2ojnA13 HIS 4 HB2 0.11 0.02 0.17 -0.04 3.26 3.52 2ojnA13 HIS 4 HB3 0.07 0.02 0.01 -0.04 3.20 3.25 2ojnA13 HIS 4 HD2 0.11 0.28 -0.20 -0.04 6.97 7.12 2ojnA13 HIS 4 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.73 2ojnA13 ILE 5 H 0.27 -0.08 0.13 -0.55 8.25 8.02 2ojnA13 ILE 5 HA 0.14 0.14 0.58 -0.75 4.18 4.29 2ojnA13 ILE 5 HB 0.19 0.02 0.08 -0.04 1.89 2.13 2ojnA13 ILE 5 HG12 0.38 -0.01 0.03 -0.04 1.49 1.85 2ojnA13 ILE 5 HG13 0.48 -0.14 0.00 -0.04 1.21 1.51 2ojnA13 ILE 5 HG23 0.17 0.00 0.02 -0.04 0.93 1.07 2ojnA13 ILE 5 HD13 0.49 0.01 -0.19 -0.04 0.88 1.14 2ojnA13 PHE 6 H 0.26 -0.10 -0.23 -0.55 8.34 7.71 2ojnA13 PHE 6 HA 0.05 0.13 0.75 -0.75 4.62 4.79 2ojnA13 PHE 6 HB2 -0.06 -0.08 -0.02 -0.04 3.15 2.95 2ojnA13 PHE 6 HB3 -0.31 0.05 -0.11 -0.04 3.06 2.64 2ojnA13 PHE 6 HD2 0.09 -0.01 -0.08 -0.04 7.28 7.24 2ojnA13 PHE 6 HE2 0.07 -0.00 -0.00 -0.04 7.38 7.41 2ojnA13 PHE 6 HZ 0.07 -0.00 0.01 -0.04 7.32 7.36 2ojnA13 ARG 7 H -0.35 0.03 0.10 -0.55 8.46 7.68 2ojnA13 ARG 7 HA -0.07 -0.03 0.31 -0.75 4.34 3.79 2ojnA13 ARG 7 HB2 0.02 -0.04 0.16 -0.04 1.90 1.99 2ojnA13 ARG 7 HB3 0.03 -0.08 -0.04 -0.04 1.80 1.67 2ojnA13 ARG 7 HG2 -0.03 -0.14 -0.78 -0.04 1.67 0.68 2ojnA13 ARG 7 HG3 0.08 0.29 -0.17 -0.04 1.67 1.83 2ojnA13 ARG 7 HD2 0.17 -0.01 0.02 -0.04 3.22 3.35 2ojnA13 ARG 7 HD3 0.03 -0.08 -0.01 -0.04 3.22 3.12 2ojnA13 PRO 8 HA 0.04 0.35 0.83 -0.51 4.44 5.15 2ojnA13 PRO 8 HB2 0.03 -0.13 0.14 -0.04 2.28 2.27 2ojnA13 PRO 8 HB3 0.01 0.10 0.00 -0.04 2.02 2.09 2ojnA13 PRO 8 HG2 0.03 -0.01 -0.04 -0.04 2.03 1.97 2ojnA13 PRO 8 HG3 0.01 0.07 -0.02 -0.04 2.03 2.04 2ojnA13 PRO 8 HD2 0.03 0.08 0.17 -0.04 3.68 3.91 2ojnA13 PRO 8 HD3 -0.01 0.12 0.01 -0.04 3.65 3.73 2ojnA13 ILE 9 H 0.04 0.16 0.10 -0.55 8.25 8.01 2ojnA13 ILE 9 HA 0.11 0.17 0.56 -0.75 4.18 4.28 2ojnA13 ILE 9 HB 0.03 0.05 0.18 -0.04 1.89 2.11 2ojnA13 ILE 9 HG12 0.04 0.08 0.10 -0.04 1.49 1.67 2ojnA13 ILE 9 HG13 0.01 0.02 0.10 -0.04 1.21 1.30 2ojnA13 ILE 9 HG23 0.02 -0.00 0.08 -0.04 0.93 0.99 2ojnA13 ILE 9 HD13 0.02 -0.03 0.08 -0.04 0.88 0.91 2ojnA13 VAL 10 H 0.12 0.71 -0.51 -0.55 8.24 8.01 2ojnA13 VAL 10 HA 0.07 0.08 0.44 -0.75 4.13 3.96 2ojnA13 VAL 10 HB 0.06 -0.00 0.01 -0.04 2.12 2.15 2ojnA13 VAL 10 HG13 0.13 0.04 -0.05 -0.04 0.97 1.04 2ojnA13 VAL 10 HG23 0.04 -0.02 0.06 -0.04 0.95 1.00 2ojnA13 HIS 11 H 0.15 0.15 -0.43 -0.55 8.41 7.74 2ojnA13 HIS 11 HA -0.04 0.10 0.32 -0.75 4.63 4.26 2ojnA13 HIS 11 HB2 -0.31 0.13 0.12 -0.04 3.26 3.16 2ojnA13 HIS 11 HB3 -0.08 -0.11 0.14 -0.04 3.20 3.11 2ojnA13 HIS 11 HD2 -0.34 0.06 0.01 -0.04 6.97 6.65 2ojnA13 HIS 11 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.62 2ojnA13 VAL 12 H 0.10 0.21 0.00 -0.55 8.24 8.00 2ojnA13 VAL 12 HA 0.16 0.01 0.41 -0.75 4.13 3.95 2ojnA13 VAL 12 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 2ojnA13 VAL 12 HG13 -0.10 0.02 0.08 -0.04 0.97 0.93 2ojnA13 VAL 12 HG23 -0.00 0.01 0.01 -0.04 0.95 0.92 2ojnA13 GLY 13 H 0.09 0.03 -1.18 -0.55 8.43 6.83 2ojnA13 GLY 13 HA2 0.06 -0.04 0.30 -0.51 4.01 3.82 2ojnA13 GLY 13 HA3 0.06 0.08 0.33 -0.51 4.01 3.96 2ojnA13 LYS 14 H 0.05 0.76 -0.16 -0.55 8.42 8.51 2ojnA13 LYS 14 HA -0.07 0.05 0.54 -0.75 4.32 4.09 2ojnA13 LYS 14 HB2 -0.02 0.09 0.13 -0.04 1.87 2.03 2ojnA13 LYS 14 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.65 2ojnA13 LYS 14 HG2 -0.09 -0.03 -0.06 -0.04 1.46 1.24 2ojnA13 LYS 14 HG3 -0.03 0.09 0.05 -0.04 1.46 1.53 2ojnA13 LYS 14 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.56 2ojnA13 LYS 14 HD3 -0.17 -0.01 0.00 -0.04 1.68 1.46 2ojnA13 LYS 14 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2ojnA13 LYS 14 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 2ojnA13 THR 15 H 0.09 0.11 -0.10 -0.55 8.28 7.83 2ojnA13 THR 15 HA 0.06 0.04 0.37 -0.75 4.39 4.11 2ojnA13 THR 15 HB 0.07 0.04 0.41 -0.04 4.32 4.80 2ojnA13 THR 15 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 2ojnA13 ILE 16 H 0.06 0.27 0.07 -0.55 8.25 8.10 2ojnA13 ILE 16 HA 0.04 0.01 0.34 -0.75 4.18 3.82 2ojnA13 ILE 16 HB 0.03 0.01 0.03 -0.04 1.89 1.92 2ojnA13 ILE 16 HG12 0.06 0.10 -0.06 -0.04 1.49 1.55 2ojnA13 ILE 16 HG13 0.08 0.09 -0.10 -0.04 1.21 1.25 2ojnA13 ILE 16 HG23 0.02 -0.02 0.05 -0.04 0.93 0.95 2ojnA13 ILE 16 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2ojnA13 HIS 17 H 0.15 0.21 -0.99 -0.55 8.41 7.23 2ojnA13 HIS 17 HA 0.01 -0.03 0.47 -0.75 4.63 4.33 2ojnA13 HIS 17 HB2 0.02 0.12 0.21 -0.04 3.26 3.57 2ojnA13 HIS 17 HB3 0.02 0.08 0.31 -0.04 3.20 3.56 2ojnA13 HIS 17 HD2 0.01 0.00 0.02 -0.04 6.97 6.95 2ojnA13 HIS 17 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2ojnA13 ARG 18 H 0.15 0.90 0.12 -0.55 8.46 9.08 2ojnA13 ARG 18 HA 0.18 -0.04 0.51 -0.75 4.34 4.24 2ojnA13 ARG 18 HB2 0.06 0.00 0.16 -0.04 1.90 2.08 2ojnA13 ARG 18 HB3 0.06 0.10 0.19 -0.04 1.80 2.11 2ojnA13 ARG 18 HG2 0.05 -0.07 0.16 -0.04 1.67 1.78 2ojnA13 ARG 18 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 2ojnA13 ARG 18 HD2 0.04 0.08 -0.50 -0.04 3.22 2.79 2ojnA13 ARG 18 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 2ojnA13 LEU 19 H 0.06 0.35 -0.56 -0.55 8.37 7.67 2ojnA13 LEU 19 HA 0.02 0.11 0.67 -0.75 4.35 4.40 2ojnA13 LEU 19 HB2 0.02 0.14 0.15 -0.04 1.64 1.91 2ojnA13 LEU 19 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 2ojnA13 LEU 19 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 2ojnA13 LEU 19 HD13 0.04 -0.00 -0.20 -0.04 0.93 0.73 2ojnA13 LEU 19 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2ojnA13 VAL 20 H -0.00 0.34 -0.02 -0.55 8.24 8.00 2ojnA13 VAL 20 HA -0.03 0.05 0.46 -0.75 4.13 3.86 2ojnA13 VAL 20 HB -0.07 -0.05 0.09 -0.04 2.12 2.05 2ojnA13 VAL 20 HG13 -0.04 -0.04 0.12 -0.04 0.97 0.96 2ojnA13 VAL 20 HG23 -0.21 0.02 0.00 -0.04 0.95 0.72 2ojnA13 THR 21 H -0.02 0.24 -0.26 -0.55 8.28 7.69 2ojnA13 THR 21 HA -0.03 0.11 0.64 -0.75 4.39 4.36 2ojnA13 THR 21 HB 0.06 0.08 0.15 -0.04 4.32 4.57 2ojnA13 THR 21 HG23 0.04 -0.03 -0.11 -0.04 1.22 1.08 2ojnA13 GLY 22 H 0.03 0.25 -0.24 -0.55 8.43 7.92 2ojnA13 GLY 22 HA2 0.02 0.10 0.22 -0.51 4.01 3.84 2ojnA13 GLY 22 HA3 0.01 0.12 0.31 -0.51 4.01 3.94