============================================================================= 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 -2.830 18.072 -1.419 -99.200 -91.000 PHE 2 1.000 -0.669 10.815 -1.225 -99.200 -91.000 HIS 3 0.900 -4.158 9.999 5.743 -99.200 -91.000 HIS 4 0.900 -6.801 15.913 5.048 -99.200 -91.000 PHE 6 1.000 -6.456 7.015 -3.783 -99.200 -91.000 HIS 11 0.900 -4.866 0.713 8.326 -99.200 -91.000 HIS 17 0.900 1.884 -8.425 1.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA10 PHE 1 HA -0.07 0.05 0.22 -0.75 4.62 4.07 2ojnA10 PHE 1 HB2 0.00 0.06 0.07 -0.04 3.15 3.24 2ojnA10 PHE 1 HB3 0.03 -0.08 0.14 -0.04 3.06 3.11 2ojnA10 PHE 1 HD2 0.08 -0.04 0.00 -0.04 7.28 7.28 2ojnA10 PHE 1 HE2 0.04 0.03 -0.03 -0.04 7.38 7.37 2ojnA10 PHE 1 HZ 0.05 0.03 -0.03 -0.04 7.32 7.32 2ojnA10 PHE 2 H 0.40 0.22 0.12 -0.55 8.34 8.53 2ojnA10 PHE 2 HA -0.33 0.05 0.42 -0.75 4.62 4.01 2ojnA10 PHE 2 HB2 0.15 0.02 0.15 -0.04 3.15 3.43 2ojnA10 PHE 2 HB3 0.06 0.01 0.10 -0.04 3.06 3.18 2ojnA10 PHE 2 HD2 -0.03 -0.01 0.10 -0.04 7.28 7.30 2ojnA10 PHE 2 HE2 -0.06 -0.01 0.02 -0.04 7.38 7.29 2ojnA10 PHE 2 HZ -0.14 -0.00 0.01 -0.04 7.32 7.15 2ojnA10 HIS 3 H 0.03 0.15 -0.45 -0.55 8.41 7.60 2ojnA10 HIS 3 HA -0.26 0.15 0.48 -0.75 4.63 4.24 2ojnA10 HIS 3 HB2 -0.11 -0.07 0.02 -0.04 3.26 3.06 2ojnA10 HIS 3 HB3 -0.09 0.06 -0.06 -0.04 3.20 3.06 2ojnA10 HIS 3 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.87 2ojnA10 HIS 3 HE1 -0.01 -0.02 0.07 -0.04 7.75 7.75 2ojnA10 HIS 4 H -0.00 0.44 -0.40 -0.55 8.41 7.90 2ojnA10 HIS 4 HA 0.00 0.11 0.63 -0.75 4.63 4.62 2ojnA10 HIS 4 HB2 -0.07 0.19 0.18 -0.04 3.26 3.53 2ojnA10 HIS 4 HB3 -0.02 -0.03 0.01 -0.04 3.20 3.11 2ojnA10 HIS 4 HD2 0.06 -0.02 0.01 -0.04 6.97 6.98 2ojnA10 HIS 4 HE1 -0.07 -0.02 -0.06 -0.04 7.75 7.55 2ojnA10 ILE 5 H -0.02 0.16 -0.06 -0.55 8.25 7.78 2ojnA10 ILE 5 HA -0.01 0.08 0.56 -0.75 4.18 4.05 2ojnA10 ILE 5 HB 0.05 -0.03 0.05 -0.04 1.89 1.91 2ojnA10 ILE 5 HG12 0.11 0.14 0.21 -0.04 1.49 1.91 2ojnA10 ILE 5 HG13 0.33 0.04 -0.09 -0.04 1.21 1.45 2ojnA10 ILE 5 HG23 -0.27 -0.01 -0.02 -0.04 0.93 0.59 2ojnA10 ILE 5 HD13 0.14 -0.04 0.03 -0.04 0.88 0.97 2ojnA10 PHE 6 H 0.09 0.22 -0.03 -0.55 8.34 8.07 2ojnA10 PHE 6 HA -0.04 0.17 0.84 -0.75 4.62 4.83 2ojnA10 PHE 6 HB2 0.03 -0.05 0.04 -0.04 3.15 3.13 2ojnA10 PHE 6 HB3 -0.19 0.10 0.02 -0.04 3.06 2.96 2ojnA10 PHE 6 HD2 0.00 -0.05 -0.01 -0.04 7.28 7.18 2ojnA10 PHE 6 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.33 2ojnA10 PHE 6 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 2ojnA10 ARG 7 H 0.21 0.04 0.09 -0.55 8.46 8.25 2ojnA10 ARG 7 HA -0.00 0.22 0.59 -0.75 4.34 4.39 2ojnA10 ARG 7 HB2 -0.03 0.02 0.11 -0.04 1.90 1.95 2ojnA10 ARG 7 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 2ojnA10 ARG 7 HG2 0.15 -0.01 0.01 -0.04 1.67 1.78 2ojnA10 ARG 7 HG3 0.09 -0.07 -0.39 -0.04 1.67 1.26 2ojnA10 ARG 7 HD2 0.01 -0.01 -0.14 -0.04 3.22 3.03 2ojnA10 ARG 7 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.12 2ojnA10 PRO 8 HA -0.37 0.10 0.51 -0.51 4.44 4.16 2ojnA10 PRO 8 HB2 0.03 -0.16 0.03 -0.04 2.28 2.15 2ojnA10 PRO 8 HB3 -0.15 0.11 0.11 -0.04 2.02 2.05 2ojnA10 PRO 8 HG2 0.00 -0.10 0.19 -0.04 2.03 2.08 2ojnA10 PRO 8 HG3 0.16 0.11 0.12 -0.04 2.03 2.38 2ojnA10 PRO 8 HD2 -0.04 0.07 0.22 -0.04 3.68 3.89 2ojnA10 PRO 8 HD3 0.11 0.25 0.22 -0.04 3.65 4.19 2ojnA10 ILE 9 H -0.15 0.21 0.19 -0.55 8.25 7.96 2ojnA10 ILE 9 HA -0.01 0.11 0.39 -0.75 4.18 3.91 2ojnA10 ILE 9 HB -0.03 -0.09 0.17 -0.04 1.89 1.90 2ojnA10 ILE 9 HG12 -0.07 0.04 0.03 -0.04 1.49 1.45 2ojnA10 ILE 9 HG13 -0.10 0.11 0.04 -0.04 1.21 1.21 2ojnA10 ILE 9 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.86 2ojnA10 ILE 9 HD13 -0.10 -0.00 0.09 -0.04 0.88 0.82 2ojnA10 VAL 10 H -0.02 0.11 0.03 -0.55 8.24 7.82 2ojnA10 VAL 10 HA 0.01 0.08 0.31 -0.75 4.13 3.78 2ojnA10 VAL 10 HB -0.00 0.01 0.13 -0.04 2.12 2.21 2ojnA10 VAL 10 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 2ojnA10 VAL 10 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.92 2ojnA10 HIS 11 H 0.10 -0.02 -0.71 -0.55 8.41 7.23 2ojnA10 HIS 11 HA -0.01 0.09 0.36 -0.75 4.63 4.32 2ojnA10 HIS 11 HB2 -0.00 -0.00 0.08 -0.04 3.26 3.29 2ojnA10 HIS 11 HB3 -0.01 0.15 0.18 -0.04 3.20 3.48 2ojnA10 HIS 11 HD2 0.03 0.02 0.05 -0.04 6.97 7.02 2ojnA10 HIS 11 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 2ojnA10 VAL 12 H -0.04 0.23 0.14 -0.55 8.24 8.01 2ojnA10 VAL 12 HA 0.11 -0.03 0.42 -0.75 4.13 3.89 2ojnA10 VAL 12 HB -0.01 -0.03 0.06 -0.04 2.12 2.09 2ojnA10 VAL 12 HG13 -0.20 0.01 0.10 -0.04 0.97 0.84 2ojnA10 VAL 12 HG23 -0.07 0.02 0.08 -0.04 0.95 0.94 2ojnA10 GLY 13 H 0.06 0.36 -0.82 -0.55 8.43 7.48 2ojnA10 GLY 13 HA2 0.04 -0.11 0.28 -0.51 4.01 3.72 2ojnA10 GLY 13 HA3 0.04 0.07 0.15 -0.51 4.01 3.76 2ojnA10 LYS 14 H 0.06 0.87 -0.28 -0.55 8.42 8.50 2ojnA10 LYS 14 HA -0.03 0.02 0.54 -0.75 4.32 4.10 2ojnA10 LYS 14 HB2 -0.00 0.31 0.24 -0.04 1.87 2.37 2ojnA10 LYS 14 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.65 2ojnA10 LYS 14 HG2 -0.10 -0.03 0.03 -0.04 1.46 1.32 2ojnA10 LYS 14 HG3 -0.24 -0.04 0.05 -0.04 1.46 1.19 2ojnA10 LYS 14 HD2 -0.18 -0.03 -0.02 -0.04 1.69 1.42 2ojnA10 LYS 14 HD3 -0.06 -0.04 -0.15 -0.04 1.68 1.39 2ojnA10 LYS 14 HE2 -0.03 0.30 0.12 -0.04 2.99 3.34 2ojnA10 LYS 14 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.86 2ojnA10 THR 15 H 0.09 0.11 -0.06 -0.55 8.28 7.87 2ojnA10 THR 15 HA 0.06 0.02 0.35 -0.75 4.39 4.06 2ojnA10 THR 15 HB 0.05 0.06 0.39 -0.04 4.32 4.79 2ojnA10 THR 15 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.14 2ojnA10 ILE 16 H 0.05 0.32 0.02 -0.55 8.25 8.09 2ojnA10 ILE 16 HA 0.04 -0.00 0.36 -0.75 4.18 3.82 2ojnA10 ILE 16 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 2ojnA10 ILE 16 HG12 0.02 0.00 -0.34 -0.04 1.49 1.13 2ojnA10 ILE 16 HG13 0.02 -0.02 0.02 -0.04 1.21 1.18 2ojnA10 ILE 16 HG23 0.06 0.07 -0.03 -0.04 0.93 0.99 2ojnA10 ILE 16 HD13 0.02 0.00 -0.04 -0.04 0.88 0.83 2ojnA10 HIS 17 H 0.15 0.31 -0.51 -0.55 8.41 7.82 2ojnA10 HIS 17 HA 0.01 -0.06 0.39 -0.75 4.63 4.22 2ojnA10 HIS 17 HB2 0.01 0.05 0.19 -0.04 3.26 3.48 2ojnA10 HIS 17 HB3 0.02 0.16 0.28 -0.04 3.20 3.62 2ojnA10 HIS 17 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 2ojnA10 HIS 17 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 2ojnA10 ARG 18 H 0.15 0.84 -0.13 -0.55 8.46 8.77 2ojnA10 ARG 18 HA 0.18 -0.06 0.46 -0.75 4.34 4.16 2ojnA10 ARG 18 HB2 0.06 -0.02 0.11 -0.04 1.90 2.01 2ojnA10 ARG 18 HB3 0.06 0.15 0.19 -0.04 1.80 2.16 2ojnA10 ARG 18 HG2 0.05 -0.07 0.15 -0.04 1.67 1.76 2ojnA10 ARG 18 HG3 0.03 -0.05 0.02 -0.04 1.67 1.64 2ojnA10 ARG 18 HD2 0.04 0.11 -0.51 -0.04 3.22 2.82 2ojnA10 ARG 18 HD3 0.03 -0.07 -0.02 -0.04 3.22 3.12 2ojnA10 LEU 19 H 0.06 0.54 -0.32 -0.55 8.37 8.10 2ojnA10 LEU 19 HA 0.02 0.06 0.61 -0.75 4.35 4.29 2ojnA10 LEU 19 HB2 0.02 0.15 0.26 -0.04 1.64 2.03 2ojnA10 LEU 19 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 2ojnA10 LEU 19 HG 0.03 -0.01 -0.12 -0.04 1.64 1.50 2ojnA10 LEU 19 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 2ojnA10 LEU 19 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2ojnA10 VAL 20 H -0.00 0.49 0.12 -0.55 8.24 8.30 2ojnA10 VAL 20 HA -0.02 -0.02 0.32 -0.75 4.13 3.65 2ojnA10 VAL 20 HB -0.07 -0.05 0.07 -0.04 2.12 2.03 2ojnA10 VAL 20 HG13 -0.04 -0.00 0.04 -0.04 0.97 0.93 2ojnA10 VAL 20 HG23 -0.20 0.07 -0.07 -0.04 0.95 0.71 2ojnA10 THR 21 H -0.03 0.25 -0.53 -0.55 8.28 7.41 2ojnA10 THR 21 HA -0.03 0.06 0.59 -0.75 4.39 4.26 2ojnA10 THR 21 HB 0.04 0.10 0.13 -0.04 4.32 4.55 2ojnA10 THR 21 HG23 0.04 -0.03 -0.11 -0.04 1.22 1.09 2ojnA10 GLY 22 H 0.03 0.26 -0.16 -0.55 8.43 8.01 2ojnA10 GLY 22 HA2 0.02 0.09 0.30 -0.51 4.01 3.91 2ojnA10 GLY 22 HA3 0.01 0.11 0.37 -0.51 4.01 3.99