============================================================================= 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 4.794 5.281 18.355 -99.200 -91.000 PHE 2 1.000 10.448 8.237 12.154 -99.200 -91.000 HIS 3 0.900 4.116 4.019 11.691 -99.200 -91.000 HIS 4 0.900 -0.802 11.257 14.228 -99.200 -91.000 PHE 6 1.000 5.977 11.801 4.281 -99.200 -91.000 HIS 11 0.900 -4.739 0.913 8.391 -99.200 -91.000 HIS 17 0.900 1.695 -8.038 1.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA16 PHE 1 HA -0.20 0.07 0.16 -0.75 4.62 3.90 2ojnA16 PHE 1 HB2 -0.36 -0.08 0.09 -0.04 3.15 2.76 2ojnA16 PHE 1 HB3 -0.21 -0.04 0.17 -0.04 3.06 2.93 2ojnA16 PHE 1 HD2 -0.07 -0.01 0.04 -0.04 7.28 7.20 2ojnA16 PHE 1 HE2 -0.02 0.02 0.01 -0.04 7.38 7.36 2ojnA16 PHE 1 HZ -0.01 0.03 0.01 -0.04 7.32 7.30 2ojnA16 PHE 2 H 0.03 0.18 0.10 -0.55 8.34 8.10 2ojnA16 PHE 2 HA 0.08 0.12 0.51 -0.75 4.62 4.58 2ojnA16 PHE 2 HB2 -0.09 -0.00 0.12 -0.04 3.15 3.14 2ojnA16 PHE 2 HB3 0.09 0.02 0.11 -0.04 3.06 3.25 2ojnA16 PHE 2 HD2 0.05 -0.01 0.05 -0.04 7.28 7.33 2ojnA16 PHE 2 HE2 0.04 0.02 -0.00 -0.04 7.38 7.39 2ojnA16 PHE 2 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 2ojnA16 HIS 3 H -0.03 0.09 -0.62 -0.55 8.41 7.32 2ojnA16 HIS 3 HA 0.18 0.12 0.60 -0.75 4.63 4.78 2ojnA16 HIS 3 HB2 0.11 0.06 -0.02 -0.04 3.26 3.37 2ojnA16 HIS 3 HB3 0.09 0.02 0.01 -0.04 3.20 3.28 2ojnA16 HIS 3 HD2 0.16 0.05 -0.02 -0.04 6.97 7.11 2ojnA16 HIS 3 HE1 0.09 0.03 -0.07 -0.04 7.75 7.74 2ojnA16 HIS 4 H 0.20 0.21 -0.14 -0.55 8.41 8.14 2ojnA16 HIS 4 HA 0.07 0.17 0.63 -0.75 4.63 4.75 2ojnA16 HIS 4 HB2 -0.03 0.01 0.09 -0.04 3.26 3.29 2ojnA16 HIS 4 HB3 -0.04 0.04 -0.02 -0.04 3.20 3.14 2ojnA16 HIS 4 HD2 0.04 0.09 0.11 -0.04 6.97 7.16 2ojnA16 HIS 4 HE1 -0.03 -0.03 0.00 -0.04 7.75 7.65 2ojnA16 ILE 5 H 0.16 0.07 -0.17 -0.55 8.25 7.76 2ojnA16 ILE 5 HA -0.02 0.05 0.41 -0.75 4.18 3.87 2ojnA16 ILE 5 HB 0.05 -0.02 0.04 -0.04 1.89 1.92 2ojnA16 ILE 5 HG12 0.33 -0.09 0.10 -0.04 1.49 1.78 2ojnA16 ILE 5 HG13 0.29 -0.12 -0.15 -0.04 1.21 1.19 2ojnA16 ILE 5 HG23 -0.07 0.05 0.07 -0.04 0.93 0.94 2ojnA16 ILE 5 HD13 0.44 0.02 -0.24 -0.04 0.88 1.06 2ojnA16 PHE 6 H 0.30 0.04 -0.52 -0.55 8.34 7.60 2ojnA16 PHE 6 HA 0.07 0.20 0.78 -0.75 4.62 4.91 2ojnA16 PHE 6 HB2 0.14 0.03 0.00 -0.04 3.15 3.27 2ojnA16 PHE 6 HB3 0.10 -0.09 0.15 -0.04 3.06 3.18 2ojnA16 PHE 6 HD2 0.08 -0.05 -0.01 -0.04 7.28 7.26 2ojnA16 PHE 6 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 2ojnA16 PHE 6 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.30 2ojnA16 ARG 7 H 0.54 0.02 0.05 -0.55 8.46 8.53 2ojnA16 ARG 7 HA 0.18 0.18 0.51 -0.75 4.34 4.46 2ojnA16 ARG 7 HB2 0.12 -0.06 0.17 -0.04 1.90 2.09 2ojnA16 ARG 7 HB3 0.13 0.23 -0.10 -0.04 1.80 2.02 2ojnA16 ARG 7 HG2 0.12 0.03 -0.10 -0.04 1.67 1.68 2ojnA16 ARG 7 HG3 0.33 -0.12 -0.24 -0.04 1.67 1.60 2ojnA16 ARG 7 HD2 0.22 -0.03 -0.35 -0.04 3.22 3.01 2ojnA16 ARG 7 HD3 0.12 -0.02 0.05 -0.04 3.22 3.34 2ojnA16 PRO 8 HA 0.03 0.15 0.58 -0.51 4.44 4.69 2ojnA16 PRO 8 HB2 -0.02 -0.14 0.08 -0.04 2.28 2.16 2ojnA16 PRO 8 HB3 -0.08 0.09 0.13 -0.04 2.02 2.13 2ojnA16 PRO 8 HG2 0.03 -0.01 0.08 -0.04 2.03 2.10 2ojnA16 PRO 8 HG3 -0.02 0.10 0.09 -0.04 2.03 2.16 2ojnA16 PRO 8 HD2 0.17 0.26 0.09 -0.04 3.68 4.16 2ojnA16 PRO 8 HD3 0.15 -0.06 0.18 -0.04 3.65 3.88 2ojnA16 ILE 9 H 0.02 0.20 0.17 -0.55 8.25 8.09 2ojnA16 ILE 9 HA 0.04 0.16 0.51 -0.75 4.18 4.13 2ojnA16 ILE 9 HB 0.02 0.08 0.13 -0.04 1.89 2.08 2ojnA16 ILE 9 HG12 0.01 0.06 0.03 -0.04 1.49 1.55 2ojnA16 ILE 9 HG13 0.02 -0.18 0.15 -0.04 1.21 1.16 2ojnA16 ILE 9 HG23 0.01 0.00 -0.12 -0.04 0.93 0.79 2ojnA16 ILE 9 HD13 0.00 0.03 0.04 -0.04 0.88 0.91 2ojnA16 VAL 10 H 0.01 0.06 -0.71 -0.55 8.24 7.06 2ojnA16 VAL 10 HA -0.01 0.04 0.26 -0.75 4.13 3.67 2ojnA16 VAL 10 HB -0.03 -0.02 0.04 -0.04 2.12 2.07 2ojnA16 VAL 10 HG13 -0.06 0.03 -0.16 -0.04 0.97 0.73 2ojnA16 VAL 10 HG23 -0.07 0.01 0.01 -0.04 0.95 0.86 2ojnA16 HIS 11 H 0.10 0.10 -0.83 -0.55 8.41 7.24 2ojnA16 HIS 11 HA -0.05 0.08 0.32 -0.75 4.63 4.22 2ojnA16 HIS 11 HB2 -0.02 0.10 0.09 -0.04 3.26 3.39 2ojnA16 HIS 11 HB3 -0.01 -0.08 0.19 -0.04 3.20 3.27 2ojnA16 HIS 11 HD2 -0.01 0.06 0.02 -0.04 6.97 6.99 2ojnA16 HIS 11 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 2ojnA16 VAL 12 H 0.12 0.19 0.12 -0.55 8.24 8.12 2ojnA16 VAL 12 HA 0.16 -0.00 0.43 -0.75 4.13 3.97 2ojnA16 VAL 12 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 2ojnA16 VAL 12 HG13 -0.09 0.02 0.10 -0.04 0.97 0.96 2ojnA16 VAL 12 HG23 -0.03 0.02 0.08 -0.04 0.95 0.98 2ojnA16 GLY 13 H 0.07 0.33 -0.94 -0.55 8.43 7.34 2ojnA16 GLY 13 HA2 0.04 -0.04 0.24 -0.51 4.01 3.74 2ojnA16 GLY 13 HA3 0.03 0.01 0.15 -0.51 4.01 3.68 2ojnA16 LYS 14 H 0.02 0.90 -0.23 -0.55 8.42 8.56 2ojnA16 LYS 14 HA -0.09 0.04 0.54 -0.75 4.32 4.04 2ojnA16 LYS 14 HB2 -0.06 0.31 0.25 -0.04 1.87 2.33 2ojnA16 LYS 14 HB3 -0.06 -0.06 -0.02 -0.04 1.79 1.61 2ojnA16 LYS 14 HG2 -0.15 -0.03 0.02 -0.04 1.46 1.26 2ojnA16 LYS 14 HG3 -0.31 -0.03 0.06 -0.04 1.46 1.13 2ojnA16 LYS 14 HD2 -0.14 -0.04 -0.11 -0.04 1.69 1.37 2ojnA16 LYS 14 HD3 -0.11 0.05 0.03 -0.04 1.68 1.61 2ojnA16 LYS 14 HE2 -0.12 -0.03 -0.02 -0.04 2.99 2.78 2ojnA16 LYS 14 HE3 -0.17 -0.01 -0.01 -0.04 2.99 2.76 2ojnA16 THR 15 H 0.07 0.11 -0.06 -0.55 8.28 7.85 2ojnA16 THR 15 HA 0.05 0.04 0.37 -0.75 4.39 4.09 2ojnA16 THR 15 HB 0.07 0.07 0.41 -0.04 4.32 4.83 2ojnA16 THR 15 HG23 0.04 -0.00 -0.04 -0.04 1.22 1.18 2ojnA16 ILE 16 H 0.05 0.26 0.07 -0.55 8.25 8.08 2ojnA16 ILE 16 HA 0.03 0.01 0.35 -0.75 4.18 3.81 2ojnA16 ILE 16 HB 0.02 0.00 0.05 -0.04 1.89 1.92 2ojnA16 ILE 16 HG12 0.05 0.08 -0.06 -0.04 1.49 1.51 2ojnA16 ILE 16 HG13 0.07 0.10 -0.13 -0.04 1.21 1.22 2ojnA16 ILE 16 HG23 0.02 -0.02 0.05 -0.04 0.93 0.94 2ojnA16 ILE 16 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2ojnA16 HIS 17 H 0.14 0.18 -1.08 -0.55 8.41 7.11 2ojnA16 HIS 17 HA 0.00 -0.03 0.49 -0.75 4.63 4.34 2ojnA16 HIS 17 HB2 0.00 0.10 0.19 -0.04 3.26 3.52 2ojnA16 HIS 17 HB3 0.00 0.08 0.31 -0.04 3.20 3.55 2ojnA16 HIS 17 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 2ojnA16 HIS 17 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2ojnA16 ARG 18 H 0.14 0.92 0.19 -0.55 8.46 9.15 2ojnA16 ARG 18 HA 0.16 -0.04 0.46 -0.75 4.34 4.18 2ojnA16 ARG 18 HB2 0.05 0.02 0.15 -0.04 1.90 2.07 2ojnA16 ARG 18 HB3 0.05 0.07 0.16 -0.04 1.80 2.04 2ojnA16 ARG 18 HG2 0.05 -0.05 0.14 -0.04 1.67 1.76 2ojnA16 ARG 18 HG3 0.02 -0.04 0.03 -0.04 1.67 1.65 2ojnA16 ARG 18 HD2 0.03 0.09 -0.47 -0.04 3.22 2.83 2ojnA16 ARG 18 HD3 0.03 -0.10 0.04 -0.04 3.22 3.14 2ojnA16 LEU 19 H 0.05 0.31 -0.66 -0.55 8.37 7.52 2ojnA16 LEU 19 HA 0.02 0.07 0.56 -0.75 4.35 4.24 2ojnA16 LEU 19 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 2ojnA16 LEU 19 HB3 0.00 0.01 0.00 -0.04 1.64 1.62 2ojnA16 LEU 19 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 2ojnA16 LEU 19 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2ojnA16 LEU 19 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2ojnA16 VAL 20 H -0.02 0.39 0.08 -0.55 8.24 8.14 2ojnA16 VAL 20 HA -0.03 -0.01 0.33 -0.75 4.13 3.66 2ojnA16 VAL 20 HB -0.08 -0.04 0.08 -0.04 2.12 2.04 2ojnA16 VAL 20 HG13 -0.06 -0.01 0.17 -0.04 0.97 1.02 2ojnA16 VAL 20 HG23 -0.23 0.08 -0.04 -0.04 0.95 0.72 2ojnA16 THR 21 H -0.04 0.25 -0.47 -0.55 8.28 7.47 2ojnA16 THR 21 HA -0.03 0.04 0.53 -0.75 4.39 4.18 2ojnA16 THR 21 HB 0.06 0.02 0.11 -0.04 4.32 4.47 2ojnA16 THR 21 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 2ojnA16 GLY 22 H 0.03 0.26 -0.20 -0.55 8.43 7.97 2ojnA16 GLY 22 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 2ojnA16 GLY 22 HA3 0.01 0.15 0.54 -0.51 4.01 4.19