============================================================================= 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 -0.304 12.006 -9.114 -99.200 -91.000 PHE 2 1.000 -9.708 13.889 -5.117 -99.200 -91.000 HIS 3 0.900 -6.435 6.966 -3.342 -99.200 -91.000 HIS 4 0.900 0.468 10.103 -3.718 -99.200 -91.000 PHE 6 1.000 -8.262 14.708 3.010 -99.200 -91.000 HIS 11 0.900 -3.702 -0.234 9.094 -99.200 -91.000 HIS 17 0.900 1.840 -8.217 1.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA9 PHE 1 HA -0.12 -0.00 0.19 -0.75 4.62 3.94 2ojnA9 PHE 1 HB2 -0.00 0.03 0.04 -0.04 3.15 3.18 2ojnA9 PHE 1 HB3 -0.01 0.01 -0.04 -0.04 3.06 2.98 2ojnA9 PHE 1 HD2 0.01 -0.01 0.03 -0.04 7.28 7.27 2ojnA9 PHE 1 HE2 0.05 0.03 0.00 -0.04 7.38 7.41 2ojnA9 PHE 1 HZ 0.04 0.03 0.00 -0.04 7.32 7.35 2ojnA9 PHE 2 H 0.33 0.36 0.12 -0.55 8.34 8.59 2ojnA9 PHE 2 HA 0.15 0.08 0.42 -0.75 4.62 4.52 2ojnA9 PHE 2 HB2 0.12 0.05 0.17 -0.04 3.15 3.45 2ojnA9 PHE 2 HB3 0.17 0.02 -0.01 -0.04 3.06 3.20 2ojnA9 PHE 2 HD2 0.06 -0.01 0.08 -0.04 7.28 7.37 2ojnA9 PHE 2 HE2 0.04 0.01 0.01 -0.04 7.38 7.40 2ojnA9 PHE 2 HZ 0.04 0.01 0.01 -0.04 7.32 7.33 2ojnA9 HIS 3 H 0.29 0.10 -0.52 -0.55 8.41 7.74 2ojnA9 HIS 3 HA 0.15 0.11 0.55 -0.75 4.63 4.69 2ojnA9 HIS 3 HB2 -0.11 -0.01 0.03 -0.04 3.26 3.14 2ojnA9 HIS 3 HB3 0.04 0.01 0.04 -0.04 3.20 3.25 2ojnA9 HIS 3 HD2 0.02 -0.07 0.05 -0.04 6.97 6.93 2ojnA9 HIS 3 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 2ojnA9 HIS 4 H 0.15 0.34 -0.28 -0.55 8.41 8.07 2ojnA9 HIS 4 HA 0.04 0.11 0.46 -0.75 4.63 4.49 2ojnA9 HIS 4 HB2 -0.00 0.14 0.11 -0.04 3.26 3.47 2ojnA9 HIS 4 HB3 0.04 0.02 -0.03 -0.04 3.20 3.18 2ojnA9 HIS 4 HD2 -0.26 0.02 -0.01 -0.04 6.97 6.66 2ojnA9 HIS 4 HE1 -0.05 -0.03 -0.09 -0.04 7.75 7.54 2ojnA9 ILE 5 H 0.19 0.16 -0.25 -0.55 8.25 7.79 2ojnA9 ILE 5 HA 0.07 0.05 0.38 -0.75 4.18 3.93 2ojnA9 ILE 5 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 2ojnA9 ILE 5 HG12 -0.05 -0.10 0.18 -0.04 1.49 1.48 2ojnA9 ILE 5 HG13 0.29 -0.08 0.00 -0.04 1.21 1.38 2ojnA9 ILE 5 HG23 -0.07 0.01 0.02 -0.04 0.93 0.85 2ojnA9 ILE 5 HD13 0.31 -0.02 -0.11 -0.04 0.88 1.01 2ojnA9 PHE 6 H 0.28 0.07 -0.59 -0.55 8.34 7.54 2ojnA9 PHE 6 HA 0.04 0.17 0.86 -0.75 4.62 4.94 2ojnA9 PHE 6 HB2 0.10 0.03 0.03 -0.04 3.15 3.27 2ojnA9 PHE 6 HB3 0.03 -0.06 0.13 -0.04 3.06 3.12 2ojnA9 PHE 6 HD2 0.06 -0.01 -0.12 -0.04 7.28 7.17 2ojnA9 PHE 6 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 2ojnA9 PHE 6 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.28 2ojnA9 ARG 7 H 0.25 0.20 0.17 -0.55 8.46 8.53 2ojnA9 ARG 7 HA 0.07 0.15 0.58 -0.75 4.34 4.38 2ojnA9 ARG 7 HB2 0.07 0.00 0.09 -0.04 1.90 2.02 2ojnA9 ARG 7 HB3 0.13 0.08 -0.37 -0.04 1.80 1.59 2ojnA9 ARG 7 HG2 0.15 -0.01 -0.13 -0.04 1.67 1.65 2ojnA9 ARG 7 HG3 0.13 -0.05 -0.05 -0.04 1.67 1.66 2ojnA9 ARG 7 HD2 0.06 -0.18 -0.99 -0.04 3.22 2.07 2ojnA9 ARG 7 HD3 0.06 0.08 -0.25 -0.04 3.22 3.08 2ojnA9 PRO 8 HA 0.16 0.19 0.84 -0.51 4.44 5.12 2ojnA9 PRO 8 HB2 0.08 -0.05 0.01 -0.04 2.28 2.28 2ojnA9 PRO 8 HB3 0.12 0.09 0.01 -0.04 2.02 2.19 2ojnA9 PRO 8 HG2 0.04 -0.05 0.20 -0.04 2.03 2.17 2ojnA9 PRO 8 HG3 0.00 0.09 0.07 -0.04 2.03 2.14 2ojnA9 PRO 8 HD2 0.04 0.11 0.26 -0.04 3.68 4.05 2ojnA9 PRO 8 HD3 0.03 0.24 0.06 -0.04 3.65 3.94 2ojnA9 ILE 9 H 0.12 0.24 0.08 -0.55 8.25 8.14 2ojnA9 ILE 9 HA 0.06 0.08 0.42 -0.75 4.18 3.98 2ojnA9 ILE 9 HB 0.06 -0.07 0.16 -0.04 1.89 2.00 2ojnA9 ILE 9 HG12 0.19 0.06 0.08 -0.04 1.49 1.78 2ojnA9 ILE 9 HG13 0.13 -0.02 -0.01 -0.04 1.21 1.27 2ojnA9 ILE 9 HG23 0.00 0.03 0.02 -0.04 0.93 0.95 2ojnA9 ILE 9 HD13 0.09 0.00 0.01 -0.04 0.88 0.94 2ojnA9 VAL 10 H 0.07 0.87 -0.07 -0.55 8.24 8.56 2ojnA9 VAL 10 HA 0.06 0.08 0.35 -0.75 4.13 3.85 2ojnA9 VAL 10 HB 0.04 0.05 0.07 -0.04 2.12 2.24 2ojnA9 VAL 10 HG13 0.05 0.03 0.10 -0.04 0.97 1.10 2ojnA9 VAL 10 HG23 0.01 0.00 -0.02 -0.04 0.95 0.91 2ojnA9 HIS 11 H 0.14 0.15 -0.09 -0.55 8.41 8.07 2ojnA9 HIS 11 HA -0.00 0.10 0.35 -0.75 4.63 4.32 2ojnA9 HIS 11 HB2 0.01 0.07 0.14 -0.04 3.26 3.44 2ojnA9 HIS 11 HB3 0.01 -0.14 0.14 -0.04 3.20 3.17 2ojnA9 HIS 11 HD2 0.00 0.03 0.02 -0.04 6.97 6.98 2ojnA9 HIS 11 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 2ojnA9 VAL 12 H 0.20 0.14 -0.07 -0.55 8.24 7.96 2ojnA9 VAL 12 HA 0.19 -0.01 0.40 -0.75 4.13 3.96 2ojnA9 VAL 12 HB 0.06 -0.01 0.05 -0.04 2.12 2.18 2ojnA9 VAL 12 HG13 -0.00 0.01 0.07 -0.04 0.97 1.01 2ojnA9 VAL 12 HG23 0.06 0.04 -0.00 -0.04 0.95 1.00 2ojnA9 GLY 13 H 0.09 0.14 -1.11 -0.55 8.43 7.01 2ojnA9 GLY 13 HA2 0.07 -0.05 0.31 -0.51 4.01 3.82 2ojnA9 GLY 13 HA3 0.05 0.09 0.36 -0.51 4.01 3.99 2ojnA9 LYS 14 H 0.01 0.67 -0.16 -0.55 8.42 8.39 2ojnA9 LYS 14 HA -0.13 0.06 0.54 -0.75 4.32 4.05 2ojnA9 LYS 14 HB2 -0.09 0.05 0.12 -0.04 1.87 1.92 2ojnA9 LYS 14 HB3 -0.17 -0.03 0.05 -0.04 1.79 1.61 2ojnA9 LYS 14 HG2 -0.16 -0.01 -0.02 -0.04 1.46 1.23 2ojnA9 LYS 14 HG3 -0.08 0.11 0.08 -0.04 1.46 1.53 2ojnA9 LYS 14 HD2 -0.14 -0.01 0.01 -0.04 1.69 1.51 2ojnA9 LYS 14 HD3 -0.13 -0.01 -0.00 -0.04 1.68 1.50 2ojnA9 LYS 14 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.82 2ojnA9 LYS 14 HE3 -0.08 0.03 -0.03 -0.04 2.99 2.87 2ojnA9 THR 15 H 0.07 0.09 -0.12 -0.55 8.28 7.78 2ojnA9 THR 15 HA 0.06 0.03 0.37 -0.75 4.39 4.10 2ojnA9 THR 15 HB 0.09 0.07 0.40 -0.04 4.32 4.84 2ojnA9 THR 15 HG23 0.05 -0.00 -0.03 -0.04 1.22 1.19 2ojnA9 ILE 16 H 0.07 0.23 0.08 -0.55 8.25 8.08 2ojnA9 ILE 16 HA 0.04 -0.02 0.35 -0.75 4.18 3.80 2ojnA9 ILE 16 HB 0.04 -0.04 0.11 -0.04 1.89 1.96 2ojnA9 ILE 16 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.44 2ojnA9 ILE 16 HG13 0.03 0.05 -0.27 -0.04 1.21 0.98 2ojnA9 ILE 16 HG23 0.07 0.01 -0.07 -0.04 0.93 0.89 2ojnA9 ILE 16 HD13 0.02 -0.02 0.09 -0.04 0.88 0.92 2ojnA9 HIS 17 H 0.16 0.20 -0.92 -0.55 8.41 7.31 2ojnA9 HIS 17 HA 0.01 -0.05 0.41 -0.75 4.63 4.24 2ojnA9 HIS 17 HB2 0.01 0.04 0.18 -0.04 3.26 3.45 2ojnA9 HIS 17 HB3 0.01 0.07 0.29 -0.04 3.20 3.53 2ojnA9 HIS 17 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 2ojnA9 HIS 17 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 2ojnA9 ARG 18 H 0.18 0.93 0.15 -0.55 8.46 9.17 2ojnA9 ARG 18 HA 0.22 -0.00 0.46 -0.75 4.34 4.27 2ojnA9 ARG 18 HB2 0.07 -0.06 0.11 -0.04 1.90 1.98 2ojnA9 ARG 18 HB3 0.08 0.12 0.22 -0.04 1.80 2.18 2ojnA9 ARG 18 HG2 0.05 -0.15 0.05 -0.04 1.67 1.58 2ojnA9 ARG 18 HG3 0.06 0.02 0.05 -0.04 1.67 1.76 2ojnA9 ARG 18 HD2 0.04 -0.03 -0.47 -0.04 3.22 2.72 2ojnA9 ARG 18 HD3 0.04 0.01 -0.12 -0.04 3.22 3.11 2ojnA9 LEU 19 H 0.07 0.36 -0.38 -0.55 8.37 7.87 2ojnA9 LEU 19 HA 0.02 -0.03 0.36 -0.75 4.35 3.95 2ojnA9 LEU 19 HB2 0.03 0.19 0.24 -0.04 1.64 2.06 2ojnA9 LEU 19 HB3 0.01 -0.00 0.03 -0.04 1.64 1.64 2ojnA9 LEU 19 HG 0.02 -0.02 0.00 -0.04 1.64 1.60 2ojnA9 LEU 19 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2ojnA9 LEU 19 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 2ojnA9 VAL 20 H -0.01 0.39 -0.01 -0.55 8.24 8.07 2ojnA9 VAL 20 HA -0.02 -0.05 0.31 -0.75 4.13 3.61 2ojnA9 VAL 20 HB -0.06 -0.07 0.09 -0.04 2.12 2.03 2ojnA9 VAL 20 HG13 -0.05 -0.00 0.12 -0.04 0.97 1.00 2ojnA9 VAL 20 HG23 -0.18 0.01 -0.07 -0.04 0.95 0.67 2ojnA9 THR 21 H -0.01 0.15 -0.89 -0.55 8.28 6.98 2ojnA9 THR 21 HA -0.02 -0.01 0.60 -0.75 4.39 4.21 2ojnA9 THR 21 HB 0.05 0.11 0.17 -0.04 4.32 4.60 2ojnA9 THR 21 HG23 0.02 -0.04 0.01 -0.04 1.22 1.18 2ojnA9 GLY 22 H 0.03 0.95 0.24 -0.55 8.43 9.10 2ojnA9 GLY 22 HA2 0.01 -0.00 0.21 -0.51 4.01 3.72 2ojnA9 GLY 22 HA3 0.01 0.18 0.76 -0.51 4.01 4.46