============================================================================= 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 22.114 0.441 -0.073 -99.200 -91.000 PHE 2 1.000 14.345 2.304 -4.817 -99.200 -91.000 HIS 3 0.900 15.771 -5.807 -1.542 -99.200 -91.000 HIS 4 0.900 17.355 -1.756 4.397 -99.200 -91.000 PHE 6 1.000 11.145 -4.462 2.542 -99.200 -91.000 HIS 11 0.900 -4.623 1.773 8.079 -99.200 -91.000 HIS 17 0.900 1.668 -7.967 1.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA4 PHE 1 HA -0.19 0.01 0.13 -0.75 4.62 3.82 2ojnA4 PHE 1 HB2 -0.18 0.02 0.03 -0.04 3.15 2.98 2ojnA4 PHE 1 HB3 -0.23 -0.02 0.04 -0.04 3.06 2.81 2ojnA4 PHE 1 HD2 -0.14 -0.03 0.05 -0.04 7.28 7.12 2ojnA4 PHE 1 HE2 -0.05 0.02 0.01 -0.04 7.38 7.31 2ojnA4 PHE 1 HZ -0.03 0.02 0.01 -0.04 7.32 7.27 2ojnA4 PHE 2 H 0.10 0.32 0.03 -0.55 8.34 8.24 2ojnA4 PHE 2 HA 0.13 0.05 0.51 -0.75 4.62 4.55 2ojnA4 PHE 2 HB2 0.02 0.06 0.18 -0.04 3.15 3.37 2ojnA4 PHE 2 HB3 0.10 -0.03 0.26 -0.04 3.06 3.35 2ojnA4 PHE 2 HD2 0.07 -0.01 0.04 -0.04 7.28 7.34 2ojnA4 PHE 2 HE2 0.05 0.00 -0.01 -0.04 7.38 7.38 2ojnA4 PHE 2 HZ 0.04 0.00 -0.01 -0.04 7.32 7.31 2ojnA4 HIS 3 H 0.08 0.63 -0.43 -0.55 8.41 8.14 2ojnA4 HIS 3 HA -0.24 0.19 0.86 -0.75 4.63 4.69 2ojnA4 HIS 3 HB2 -0.27 -0.01 -0.14 -0.04 3.26 2.80 2ojnA4 HIS 3 HB3 -0.25 0.03 0.04 -0.04 3.20 2.98 2ojnA4 HIS 3 HD2 -0.18 0.00 -0.02 -0.04 6.97 6.73 2ojnA4 HIS 3 HE1 -0.10 -0.01 -0.01 -0.04 7.75 7.59 2ojnA4 HIS 4 H 0.32 0.12 0.08 -0.55 8.41 8.39 2ojnA4 HIS 4 HA 0.45 0.25 0.83 -0.75 4.63 5.41 2ojnA4 HIS 4 HB2 0.20 0.02 0.10 -0.04 3.26 3.54 2ojnA4 HIS 4 HB3 0.16 0.02 0.15 -0.04 3.20 3.48 2ojnA4 HIS 4 HD2 0.18 -0.01 0.00 -0.04 6.97 7.10 2ojnA4 HIS 4 HE1 0.09 0.00 -0.05 -0.04 7.75 7.75 2ojnA4 ILE 5 H 0.63 -0.09 -0.15 -0.55 8.25 8.09 2ojnA4 ILE 5 HA 0.13 0.21 0.88 -0.75 4.18 4.64 2ojnA4 ILE 5 HB 0.23 0.01 -0.07 -0.04 1.89 2.02 2ojnA4 ILE 5 HG12 0.47 -0.15 0.02 -0.04 1.49 1.79 2ojnA4 ILE 5 HG13 0.57 0.06 -0.01 -0.04 1.21 1.79 2ojnA4 ILE 5 HG23 0.17 0.04 -0.09 -0.04 0.93 1.00 2ojnA4 ILE 5 HD13 0.24 -0.04 -0.04 -0.04 0.88 0.99 2ojnA4 PHE 6 H 0.69 -0.09 -0.04 -0.55 8.34 8.35 2ojnA4 PHE 6 HA 0.07 -0.04 0.31 -0.75 4.62 4.21 2ojnA4 PHE 6 HB2 0.04 0.01 0.03 -0.04 3.15 3.19 2ojnA4 PHE 6 HB3 0.08 0.04 0.10 -0.04 3.06 3.24 2ojnA4 PHE 6 HD2 0.06 -0.25 -0.28 -0.04 7.28 6.77 2ojnA4 PHE 6 HE2 0.07 0.02 -0.13 -0.04 7.38 7.30 2ojnA4 PHE 6 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.22 2ojnA4 ARG 7 H 0.09 0.01 0.13 -0.55 8.46 8.13 2ojnA4 ARG 7 HA -0.05 -0.07 0.33 -0.75 4.34 3.79 2ojnA4 ARG 7 HB2 -0.21 0.03 0.20 -0.04 1.90 1.89 2ojnA4 ARG 7 HB3 0.01 -0.05 0.08 -0.04 1.80 1.81 2ojnA4 ARG 7 HG2 0.09 -0.02 -0.15 -0.04 1.67 1.55 2ojnA4 ARG 7 HG3 -0.10 -0.28 -0.91 -0.04 1.67 0.35 2ojnA4 ARG 7 HD2 -1.28 -0.07 -0.26 -0.04 3.22 1.56 2ojnA4 ARG 7 HD3 -0.71 0.35 -0.40 -0.04 3.22 2.42 2ojnA4 PRO 8 HA -0.21 0.12 0.32 -0.51 4.44 4.16 2ojnA4 PRO 8 HB2 -0.05 -0.21 0.11 -0.04 2.28 2.10 2ojnA4 PRO 8 HB3 -0.05 0.15 0.18 -0.04 2.02 2.27 2ojnA4 PRO 8 HG2 -0.02 -0.11 -0.17 -0.04 2.03 1.69 2ojnA4 PRO 8 HG3 0.01 -0.03 -0.06 -0.04 2.03 1.91 2ojnA4 PRO 8 HD2 -0.03 -0.09 -0.06 -0.04 3.68 3.46 2ojnA4 PRO 8 HD3 -0.02 0.03 -0.33 -0.04 3.65 3.28 2ojnA4 ILE 9 H -0.07 0.12 0.08 -0.55 8.25 7.83 2ojnA4 ILE 9 HA -0.09 0.14 0.39 -0.75 4.18 3.87 2ojnA4 ILE 9 HB -0.06 0.02 0.15 -0.04 1.89 1.96 2ojnA4 ILE 9 HG12 -0.06 -0.05 0.10 -0.04 1.49 1.44 2ojnA4 ILE 9 HG13 -0.07 0.04 0.04 -0.04 1.21 1.18 2ojnA4 ILE 9 HG23 -0.03 -0.01 0.03 -0.04 0.93 0.89 2ojnA4 ILE 9 HD13 -0.04 -0.01 0.04 -0.04 0.88 0.83 2ojnA4 VAL 10 H -0.07 0.96 -0.26 -0.55 8.24 8.32 2ojnA4 VAL 10 HA 0.01 -0.00 0.47 -0.75 4.13 3.86 2ojnA4 VAL 10 HB -0.01 0.04 -0.12 -0.04 2.12 1.99 2ojnA4 VAL 10 HG13 -0.04 -0.04 -0.09 -0.04 0.97 0.77 2ojnA4 VAL 10 HG23 0.03 -0.05 -0.08 -0.04 0.95 0.81 2ojnA4 HIS 11 H 0.11 0.12 0.14 -0.55 8.41 8.23 2ojnA4 HIS 11 HA -0.02 0.20 0.36 -0.75 4.63 4.41 2ojnA4 HIS 11 HB2 -0.01 0.12 0.20 -0.04 3.26 3.53 2ojnA4 HIS 11 HB3 -0.01 -0.12 0.26 -0.04 3.20 3.30 2ojnA4 HIS 11 HD2 -0.01 0.04 0.06 -0.04 6.97 7.01 2ojnA4 HIS 11 HE1 -0.01 0.03 0.01 -0.04 7.75 7.75 2ojnA4 VAL 12 H 0.22 0.21 0.15 -0.55 8.24 8.27 2ojnA4 VAL 12 HA 0.13 0.05 0.41 -0.75 4.13 3.96 2ojnA4 VAL 12 HB 0.03 0.01 0.05 -0.04 2.12 2.18 2ojnA4 VAL 12 HG13 -0.00 0.03 0.10 -0.04 0.97 1.06 2ojnA4 VAL 12 HG23 -0.04 -0.00 0.05 -0.04 0.95 0.92 2ojnA4 GLY 13 H 0.08 -0.05 -0.96 -0.55 8.43 6.95 2ojnA4 GLY 13 HA2 0.05 0.02 0.24 -0.51 4.01 3.81 2ojnA4 GLY 13 HA3 0.04 0.01 0.14 -0.51 4.01 3.70 2ojnA4 LYS 14 H 0.03 0.97 -0.40 -0.55 8.42 8.46 2ojnA4 LYS 14 HA -0.10 0.05 0.53 -0.75 4.32 4.06 2ojnA4 LYS 14 HB2 -0.06 0.38 0.20 -0.04 1.87 2.35 2ojnA4 LYS 14 HB3 -0.05 -0.09 -0.00 -0.04 1.79 1.61 2ojnA4 LYS 14 HG2 -0.15 -0.06 0.02 -0.04 1.46 1.24 2ojnA4 LYS 14 HG3 -0.33 -0.05 0.09 -0.04 1.46 1.12 2ojnA4 LYS 14 HD2 -0.18 0.00 0.06 -0.04 1.69 1.53 2ojnA4 LYS 14 HD3 -0.15 0.04 0.09 -0.04 1.68 1.61 2ojnA4 LYS 14 HE2 -0.10 0.11 0.07 -0.04 2.99 3.04 2ojnA4 LYS 14 HE3 -0.11 -0.09 0.01 -0.04 2.99 2.76 2ojnA4 THR 15 H 0.06 0.04 -0.11 -0.55 8.28 7.72 2ojnA4 THR 15 HA 0.04 0.06 0.37 -0.75 4.39 4.10 2ojnA4 THR 15 HB 0.06 0.03 0.40 -0.04 4.32 4.77 2ojnA4 THR 15 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 2ojnA4 ILE 16 H 0.05 0.22 0.07 -0.55 8.25 8.04 2ojnA4 ILE 16 HA 0.04 0.01 0.34 -0.75 4.18 3.82 2ojnA4 ILE 16 HB 0.03 0.00 0.07 -0.04 1.89 1.94 2ojnA4 ILE 16 HG12 0.06 0.08 -0.07 -0.04 1.49 1.51 2ojnA4 ILE 16 HG13 0.08 0.16 -0.24 -0.04 1.21 1.16 2ojnA4 ILE 16 HG23 0.03 -0.01 0.04 -0.04 0.93 0.95 2ojnA4 ILE 16 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2ojnA4 HIS 17 H 0.15 0.15 -1.13 -0.55 8.41 7.03 2ojnA4 HIS 17 HA 0.01 -0.04 0.49 -0.75 4.63 4.33 2ojnA4 HIS 17 HB2 0.01 0.08 0.19 -0.04 3.26 3.51 2ojnA4 HIS 17 HB3 0.01 0.09 0.30 -0.04 3.20 3.56 2ojnA4 HIS 17 HD2 0.02 -0.04 0.03 -0.04 6.97 6.94 2ojnA4 HIS 17 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 2ojnA4 ARG 18 H 0.14 0.89 0.19 -0.55 8.46 9.13 2ojnA4 ARG 18 HA 0.17 -0.04 0.44 -0.75 4.34 4.16 2ojnA4 ARG 18 HB2 0.05 0.01 0.16 -0.04 1.90 2.09 2ojnA4 ARG 18 HB3 0.05 0.06 0.16 -0.04 1.80 2.03 2ojnA4 ARG 18 HG2 0.05 -0.04 0.16 -0.04 1.67 1.79 2ojnA4 ARG 18 HG3 0.03 -0.06 0.03 -0.04 1.67 1.63 2ojnA4 ARG 18 HD2 0.03 0.03 -0.28 -0.04 3.22 2.96 2ojnA4 ARG 18 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 2ojnA4 LEU 19 H 0.06 0.26 -0.68 -0.55 8.37 7.46 2ojnA4 LEU 19 HA 0.02 0.25 0.59 -0.75 4.35 4.46 2ojnA4 LEU 19 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 2ojnA4 LEU 19 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 2ojnA4 LEU 19 HG 0.02 0.04 -0.09 -0.04 1.64 1.57 2ojnA4 LEU 19 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2ojnA4 LEU 19 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.82 2ojnA4 VAL 20 H -0.01 0.39 0.11 -0.55 8.24 8.19 2ojnA4 VAL 20 HA -0.03 -0.02 0.33 -0.75 4.13 3.65 2ojnA4 VAL 20 HB -0.07 -0.06 0.09 -0.04 2.12 2.04 2ojnA4 VAL 20 HG13 -0.05 -0.01 0.18 -0.04 0.97 1.05 2ojnA4 VAL 20 HG23 -0.23 0.07 -0.05 -0.04 0.95 0.70 2ojnA4 THR 21 H -0.05 0.30 -0.51 -0.55 8.28 7.47 2ojnA4 THR 21 HA -0.03 0.04 0.58 -0.75 4.39 4.23 2ojnA4 THR 21 HB 0.06 0.10 0.10 -0.04 4.32 4.54 2ojnA4 THR 21 HG23 0.05 -0.03 -0.10 -0.04 1.22 1.11 2ojnA4 GLY 22 H 0.03 0.25 -0.22 -0.55 8.43 7.95 2ojnA4 GLY 22 HA2 0.02 0.04 0.40 -0.51 4.01 3.95 2ojnA4 GLY 22 HA3 0.02 0.04 0.28 -0.51 4.01 3.85