============================================================================= 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 3.974 11.323 17.565 -99.200 -91.000 PHE 2 1.000 2.368 18.112 11.541 -99.200 -91.000 HIS 3 0.900 5.217 10.637 10.107 -99.200 -91.000 HIS 4 0.900 -0.708 8.300 13.451 -99.200 -91.000 PHE 6 1.000 -1.714 14.107 3.194 -99.200 -91.000 HIS 11 0.900 -5.034 0.320 8.414 -99.200 -91.000 HIS 17 0.900 1.890 -8.004 1.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA19 PHE 1 HA -0.30 -0.07 0.23 -0.75 4.62 3.72 2ojnA19 PHE 1 HB2 -0.25 0.04 0.12 -0.04 3.15 3.02 2ojnA19 PHE 1 HB3 -0.38 -0.06 0.02 -0.04 3.06 2.60 2ojnA19 PHE 1 HD2 -0.14 -0.02 0.03 -0.04 7.28 7.11 2ojnA19 PHE 1 HE2 -0.06 0.02 0.01 -0.04 7.38 7.31 2ojnA19 PHE 1 HZ -0.05 0.02 0.01 -0.04 7.32 7.26 2ojnA19 PHE 2 H -0.11 0.16 0.12 -0.55 8.34 7.96 2ojnA19 PHE 2 HA 0.05 0.14 0.48 -0.75 4.62 4.54 2ojnA19 PHE 2 HB2 -0.10 -0.03 0.16 -0.04 3.15 3.14 2ojnA19 PHE 2 HB3 0.05 0.02 0.03 -0.04 3.06 3.12 2ojnA19 PHE 2 HD2 -0.02 -0.02 0.06 -0.04 7.28 7.27 2ojnA19 PHE 2 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 2ojnA19 PHE 2 HZ -0.02 0.01 0.00 -0.04 7.32 7.26 2ojnA19 HIS 3 H -0.21 0.08 -0.16 -0.55 8.41 7.58 2ojnA19 HIS 3 HA 0.16 0.03 0.32 -0.75 4.63 4.38 2ojnA19 HIS 3 HB2 -0.04 0.02 -0.05 -0.04 3.26 3.16 2ojnA19 HIS 3 HB3 0.09 0.03 0.04 -0.04 3.20 3.32 2ojnA19 HIS 3 HD2 0.09 0.00 -0.00 -0.04 6.97 7.02 2ojnA19 HIS 3 HE1 0.06 0.03 0.02 -0.04 7.75 7.81 2ojnA19 HIS 4 H 0.21 0.21 -0.90 -0.55 8.41 7.38 2ojnA19 HIS 4 HA 0.13 0.10 0.60 -0.75 4.63 4.71 2ojnA19 HIS 4 HB2 0.10 0.22 0.07 -0.04 3.26 3.61 2ojnA19 HIS 4 HB3 0.07 -0.02 0.05 -0.04 3.20 3.26 2ojnA19 HIS 4 HD2 0.03 0.02 -0.00 -0.04 6.97 6.97 2ojnA19 HIS 4 HE1 -0.00 -0.03 -0.07 -0.04 7.75 7.60 2ojnA19 ILE 5 H 0.29 0.79 0.05 -0.55 8.25 8.83 2ojnA19 ILE 5 HA 0.14 0.05 0.55 -0.75 4.18 4.17 2ojnA19 ILE 5 HB 0.23 -0.06 0.11 -0.04 1.89 2.13 2ojnA19 ILE 5 HG12 0.50 -0.20 0.17 -0.04 1.49 1.92 2ojnA19 ILE 5 HG13 0.42 -0.02 0.09 -0.04 1.21 1.65 2ojnA19 ILE 5 HG23 0.19 -0.01 0.12 -0.04 0.93 1.19 2ojnA19 ILE 5 HD13 0.41 -0.03 -0.13 -0.04 0.88 1.09 2ojnA19 PHE 6 H 0.37 0.17 -0.24 -0.55 8.34 8.09 2ojnA19 PHE 6 HA 0.08 0.10 0.72 -0.75 4.62 4.76 2ojnA19 PHE 6 HB2 0.13 -0.03 0.04 -0.04 3.15 3.25 2ojnA19 PHE 6 HB3 0.09 0.10 0.03 -0.04 3.06 3.24 2ojnA19 PHE 6 HD2 0.06 -0.02 -0.02 -0.04 7.28 7.26 2ojnA19 PHE 6 HE2 0.03 -0.01 0.00 -0.04 7.38 7.36 2ojnA19 PHE 6 HZ 0.02 -0.00 0.01 -0.04 7.32 7.30 2ojnA19 ARG 7 H 0.10 0.01 0.12 -0.55 8.46 8.15 2ojnA19 ARG 7 HA 0.05 0.12 0.36 -0.75 4.34 4.12 2ojnA19 ARG 7 HB2 0.06 0.02 0.06 -0.04 1.90 1.99 2ojnA19 ARG 7 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 2ojnA19 ARG 7 HG2 0.19 0.03 0.03 -0.04 1.67 1.88 2ojnA19 ARG 7 HG3 0.35 -0.08 0.05 -0.04 1.67 1.95 2ojnA19 ARG 7 HD2 0.14 -0.15 -0.19 -0.04 3.22 2.97 2ojnA19 ARG 7 HD3 0.09 0.05 -0.30 -0.04 3.22 3.02 2ojnA19 PRO 8 HA 0.12 0.26 0.90 -0.51 4.44 5.20 2ojnA19 PRO 8 HB2 0.19 -0.21 0.24 -0.04 2.28 2.46 2ojnA19 PRO 8 HB3 0.12 0.18 0.09 -0.04 2.02 2.37 2ojnA19 PRO 8 HG2 0.02 -0.06 0.19 -0.04 2.03 2.14 2ojnA19 PRO 8 HG3 0.10 0.11 0.09 -0.04 2.03 2.29 2ojnA19 PRO 8 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 2ojnA19 PRO 8 HD3 0.06 0.35 0.07 -0.04 3.65 4.09 2ojnA19 ILE 9 H 0.09 0.32 -0.04 -0.55 8.25 8.06 2ojnA19 ILE 9 HA 0.04 0.10 0.39 -0.75 4.18 3.96 2ojnA19 ILE 9 HB 0.06 0.03 0.04 -0.04 1.89 1.98 2ojnA19 ILE 9 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 2ojnA19 ILE 9 HG13 0.03 0.01 -0.10 -0.04 1.21 1.11 2ojnA19 ILE 9 HG23 0.04 -0.04 0.03 -0.04 0.93 0.91 2ojnA19 ILE 9 HD13 0.03 0.01 0.02 -0.04 0.88 0.90 2ojnA19 VAL 10 H 0.06 0.05 -0.21 -0.55 8.24 7.59 2ojnA19 VAL 10 HA 0.03 0.15 0.50 -0.75 4.13 4.05 2ojnA19 VAL 10 HB 0.04 -0.05 0.10 -0.04 2.12 2.17 2ojnA19 VAL 10 HG13 0.01 0.02 -0.16 -0.04 0.97 0.79 2ojnA19 VAL 10 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2ojnA19 HIS 11 H 0.14 0.02 -0.23 -0.55 8.41 7.80 2ojnA19 HIS 11 HA -0.01 0.10 0.31 -0.75 4.63 4.28 2ojnA19 HIS 11 HB2 0.00 0.03 0.16 -0.04 3.26 3.42 2ojnA19 HIS 11 HB3 0.01 0.14 0.25 -0.04 3.20 3.55 2ojnA19 HIS 11 HD2 -0.02 0.05 0.07 -0.04 6.97 7.03 2ojnA19 HIS 11 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 2ojnA19 VAL 12 H -0.18 0.24 0.09 -0.55 8.24 7.84 2ojnA19 VAL 12 HA 0.04 -0.00 0.41 -0.75 4.13 3.82 2ojnA19 VAL 12 HB -0.06 -0.01 0.05 -0.04 2.12 2.06 2ojnA19 VAL 12 HG13 -0.31 0.02 0.09 -0.04 0.97 0.73 2ojnA19 VAL 12 HG23 -0.11 0.00 0.04 -0.04 0.95 0.85 2ojnA19 GLY 13 H 0.06 0.02 -1.22 -0.55 8.43 6.75 2ojnA19 GLY 13 HA2 0.04 -0.06 0.31 -0.51 4.01 3.79 2ojnA19 GLY 13 HA3 0.04 0.20 0.33 -0.51 4.01 4.07 2ojnA19 LYS 14 H 0.05 0.87 -0.20 -0.55 8.42 8.60 2ojnA19 LYS 14 HA -0.05 0.03 0.53 -0.75 4.32 4.08 2ojnA19 LYS 14 HB2 -0.01 0.23 0.21 -0.04 1.87 2.27 2ojnA19 LYS 14 HB3 -0.00 -0.05 -0.02 -0.04 1.79 1.67 2ojnA19 LYS 14 HG2 -0.12 -0.03 0.00 -0.04 1.46 1.28 2ojnA19 LYS 14 HG3 -0.31 -0.02 0.06 -0.04 1.46 1.15 2ojnA19 LYS 14 HD2 -0.18 -0.03 -0.01 -0.04 1.69 1.43 2ojnA19 LYS 14 HD3 -0.07 0.10 0.03 -0.04 1.68 1.70 2ojnA19 LYS 14 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2ojnA19 LYS 14 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2ojnA19 THR 15 H 0.07 0.11 -0.11 -0.55 8.28 7.81 2ojnA19 THR 15 HA 0.06 0.03 0.36 -0.75 4.39 4.08 2ojnA19 THR 15 HB 0.02 0.10 0.38 -0.04 4.32 4.79 2ojnA19 THR 15 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2ojnA19 ILE 16 H 0.04 0.31 0.04 -0.55 8.25 8.08 2ojnA19 ILE 16 HA 0.03 -0.01 0.38 -0.75 4.18 3.82 2ojnA19 ILE 16 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 2ojnA19 ILE 16 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.43 2ojnA19 ILE 16 HG13 0.02 0.05 -0.31 -0.04 1.21 0.93 2ojnA19 ILE 16 HG23 0.05 0.06 -0.00 -0.04 0.93 1.00 2ojnA19 ILE 16 HD13 0.01 -0.02 0.04 -0.04 0.88 0.87 2ojnA19 HIS 17 H 0.14 0.29 -0.50 -0.55 8.41 7.81 2ojnA19 HIS 17 HA 0.01 -0.05 0.39 -0.75 4.63 4.23 2ojnA19 HIS 17 HB2 0.01 0.03 0.19 -0.04 3.26 3.45 2ojnA19 HIS 17 HB3 0.01 0.08 0.27 -0.04 3.20 3.52 2ojnA19 HIS 17 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 2ojnA19 HIS 17 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 2ojnA19 ARG 18 H 0.14 0.77 -0.19 -0.55 8.46 8.64 2ojnA19 ARG 18 HA 0.18 -0.01 0.56 -0.75 4.34 4.31 2ojnA19 ARG 18 HB2 0.07 -0.03 0.08 -0.04 1.90 1.98 2ojnA19 ARG 18 HB3 0.06 0.11 0.25 -0.04 1.80 2.19 2ojnA19 ARG 18 HG2 0.05 0.00 0.09 -0.04 1.67 1.78 2ojnA19 ARG 18 HG3 0.04 -0.06 -0.01 -0.04 1.67 1.59 2ojnA19 ARG 18 HD2 0.04 -0.01 -0.18 -0.04 3.22 3.02 2ojnA19 ARG 18 HD3 0.04 -0.07 -0.49 -0.04 3.22 2.65 2ojnA19 LEU 19 H 0.05 0.50 -0.02 -0.55 8.37 8.36 2ojnA19 LEU 19 HA 0.02 0.01 0.41 -0.75 4.35 4.03 2ojnA19 LEU 19 HB2 0.02 0.18 0.23 -0.04 1.64 2.03 2ojnA19 LEU 19 HB3 0.01 -0.03 0.00 -0.04 1.64 1.58 2ojnA19 LEU 19 HG 0.01 -0.06 -0.01 -0.04 1.64 1.54 2ojnA19 LEU 19 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2ojnA19 LEU 19 HD23 0.03 0.09 -0.10 -0.04 0.89 0.87 2ojnA19 VAL 20 H -0.00 0.40 -0.25 -0.55 8.24 7.84 2ojnA19 VAL 20 HA -0.02 0.01 0.40 -0.75 4.13 3.77 2ojnA19 VAL 20 HB -0.06 -0.07 0.06 -0.04 2.12 2.02 2ojnA19 VAL 20 HG13 -0.05 0.01 0.05 -0.04 0.97 0.95 2ojnA19 VAL 20 HG23 -0.17 0.00 -0.04 -0.04 0.95 0.70 2ojnA19 THR 21 H 0.01 0.18 -0.44 -0.55 8.28 7.48 2ojnA19 THR 21 HA -0.01 0.05 0.64 -0.75 4.39 4.32 2ojnA19 THR 21 HB 0.08 0.08 0.24 -0.04 4.32 4.69 2ojnA19 THR 21 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.11 2ojnA19 GLY 22 H 0.03 0.98 0.11 -0.55 8.43 9.01 2ojnA19 GLY 22 HA2 0.02 -0.00 0.20 -0.51 4.01 3.71 2ojnA19 GLY 22 HA3 0.01 0.11 0.32 -0.51 4.01 3.93