============================================================================= 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 1.814 15.768 -2.689 -99.200 -91.000 PHE 2 1.000 1.737 15.585 3.630 -99.200 -91.000 HIS 3 0.900 -4.551 12.171 4.837 -99.200 -91.000 HIS 4 0.900 -3.879 9.649 -3.785 -99.200 -91.000 PHE 6 1.000 0.244 7.749 7.082 -99.200 -91.000 HIS 11 0.900 -4.312 0.061 1.446 -99.200 -91.000 HIS 17 0.900 4.073 -8.136 8.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA19 PHE 1 HA -0.10 -0.04 0.14 -0.75 4.62 3.86 2ojoA19 PHE 1 HB2 0.07 -0.01 0.07 -0.04 3.15 3.24 2ojoA19 PHE 1 HB3 0.01 0.04 0.06 -0.04 3.06 3.12 2ojoA19 PHE 1 HD2 0.04 -0.00 -0.25 -0.04 7.28 7.02 2ojoA19 PHE 1 HE2 0.07 0.02 -0.03 -0.04 7.38 7.40 2ojoA19 PHE 1 HZ 0.11 0.03 -0.01 -0.04 7.32 7.40 2ojoA19 PHE 2 H -0.15 0.30 0.08 -0.55 8.34 8.02 2ojoA19 PHE 2 HA 0.12 0.09 0.38 -0.75 4.62 4.45 2ojoA19 PHE 2 HB2 -0.32 0.07 0.22 -0.04 3.15 3.08 2ojoA19 PHE 2 HB3 -0.33 -0.07 0.17 -0.04 3.06 2.80 2ojoA19 PHE 2 HD2 -0.23 -0.00 0.01 -0.04 7.28 7.01 2ojoA19 PHE 2 HE2 0.02 0.02 0.00 -0.04 7.38 7.38 2ojoA19 PHE 2 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 2ojoA19 HIS 3 H -0.01 0.17 0.04 -0.55 8.41 8.06 2ojoA19 HIS 3 HA 0.20 0.06 0.34 -0.75 4.63 4.48 2ojoA19 HIS 3 HB2 0.12 -0.03 0.07 -0.04 3.26 3.38 2ojoA19 HIS 3 HB3 0.12 0.05 -0.04 -0.04 3.20 3.29 2ojoA19 HIS 3 HD2 0.01 0.03 0.03 -0.04 6.97 6.99 2ojoA19 HIS 3 HE1 -0.09 0.03 0.01 -0.04 7.75 7.66 2ojoA19 HIS 4 H 0.36 0.06 -0.57 -0.55 8.41 7.71 2ojoA19 HIS 4 HA 0.11 -0.02 0.33 -0.75 4.63 4.29 2ojoA19 HIS 4 HB2 0.19 0.03 -0.00 -0.04 3.26 3.44 2ojoA19 HIS 4 HB3 0.12 0.05 -0.01 -0.04 3.20 3.32 2ojoA19 HIS 4 HD2 0.09 -0.05 -0.02 -0.04 6.97 6.94 2ojoA19 HIS 4 HE1 0.05 0.02 0.01 -0.04 7.75 7.79 2ojoA19 ILE 5 H 0.24 0.69 -0.14 -0.55 8.25 8.50 2ojoA19 ILE 5 HA 0.04 -0.03 0.46 -0.75 4.18 3.90 2ojoA19 ILE 5 HB -0.02 -0.06 0.10 -0.04 1.89 1.87 2ojoA19 ILE 5 HG12 -0.11 -0.07 0.04 -0.04 1.49 1.31 2ojoA19 ILE 5 HG13 0.14 0.06 0.10 -0.04 1.21 1.46 2ojoA19 ILE 5 HG23 0.12 0.07 0.16 -0.04 0.93 1.23 2ojoA19 ILE 5 HD13 -0.15 -0.04 -0.28 -0.04 0.88 0.37 2ojoA19 PHE 6 H 0.31 0.41 -0.18 -0.55 8.34 8.33 2ojoA19 PHE 6 HA 0.05 -0.02 0.47 -0.75 4.62 4.37 2ojoA19 PHE 6 HB2 0.16 -0.02 0.18 -0.04 3.15 3.44 2ojoA19 PHE 6 HB3 0.13 -0.01 0.01 -0.04 3.06 3.15 2ojoA19 PHE 6 HD2 0.07 -0.00 0.02 -0.04 7.28 7.32 2ojoA19 PHE 6 HE2 0.05 0.01 0.01 -0.04 7.38 7.40 2ojoA19 PHE 6 HZ 0.05 0.01 0.00 -0.04 7.32 7.34 2ojoA19 ARG 7 H 0.17 0.45 -0.35 -0.55 8.46 8.18 2ojoA19 ARG 7 HA 0.17 0.08 0.57 -0.75 4.34 4.40 2ojoA19 ARG 7 HB2 -0.08 -0.01 0.24 -0.04 1.90 2.01 2ojoA19 ARG 7 HB3 -0.14 -0.01 0.03 -0.04 1.80 1.64 2ojoA19 ARG 7 HG2 0.13 -0.02 -0.14 -0.04 1.67 1.60 2ojoA19 ARG 7 HG3 0.18 0.23 -0.23 -0.04 1.67 1.81 2ojoA19 ARG 7 HD2 0.11 -0.04 -0.12 -0.04 3.22 3.13 2ojoA19 ARG 7 HD3 0.08 -0.02 -0.06 -0.04 3.22 3.17 2ojoA19 ALA 8 H -0.08 0.41 0.17 -0.55 8.40 8.35 2ojoA19 ALA 8 HA -0.12 0.01 0.36 -0.75 4.34 3.84 2ojoA19 ALA 8 HB3 -0.07 0.04 0.10 -0.04 1.41 1.45 2ojoA19 ILE 9 H -0.01 0.32 -0.42 -0.55 8.25 7.59 2ojoA19 ILE 9 HA -0.02 0.01 0.46 -0.75 4.18 3.88 2ojoA19 ILE 9 HB -0.10 0.11 0.25 -0.04 1.89 2.11 2ojoA19 ILE 9 HG12 -0.05 -0.08 0.05 -0.04 1.49 1.37 2ojoA19 ILE 9 HG13 -0.04 0.02 0.20 -0.04 1.21 1.34 2ojoA19 ILE 9 HG23 -0.12 -0.04 -0.05 -0.04 0.93 0.69 2ojoA19 ILE 9 HD13 -0.11 -0.05 0.01 -0.04 0.88 0.69 2ojoA19 VAL 10 H -0.03 0.28 -0.03 -0.55 8.24 7.92 2ojoA19 VAL 10 HA -0.01 -0.04 0.32 -0.75 4.13 3.65 2ojoA19 VAL 10 HB 0.06 0.06 0.25 -0.04 2.12 2.45 2ojoA19 VAL 10 HG13 0.24 0.01 0.10 -0.04 0.97 1.28 2ojoA19 VAL 10 HG23 0.07 -0.03 0.01 -0.04 0.95 0.96 2ojoA19 HIS 11 H 0.25 0.59 -0.43 -0.55 8.41 8.28 2ojoA19 HIS 11 HA 0.01 -0.04 0.37 -0.75 4.63 4.21 2ojoA19 HIS 11 HB2 -0.00 0.24 0.09 -0.04 3.26 3.54 2ojoA19 HIS 11 HB3 0.00 -0.07 -0.01 -0.04 3.20 3.08 2ojoA19 HIS 11 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.90 2ojoA19 HIS 11 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 2ojoA19 VAL 12 H 0.09 0.57 -0.13 -0.55 8.24 8.22 2ojoA19 VAL 12 HA 0.04 -0.05 0.49 -0.75 4.13 3.86 2ojoA19 VAL 12 HB 0.02 -0.07 0.30 -0.04 2.12 2.33 2ojoA19 VAL 12 HG13 0.01 -0.02 0.02 -0.04 0.97 0.93 2ojoA19 VAL 12 HG23 0.03 -0.04 0.23 -0.04 0.95 1.12 2ojoA19 ALA 13 H 0.02 0.32 0.05 -0.55 8.40 8.23 2ojoA19 ALA 13 HA 0.05 -0.02 0.32 -0.75 4.34 3.93 2ojoA19 ALA 13 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 2ojoA19 LYS 14 H 0.01 0.40 -0.83 -0.55 8.42 7.45 2ojoA19 LYS 14 HA -0.03 0.03 0.53 -0.75 4.32 4.09 2ojoA19 LYS 14 HB2 -0.04 -0.04 0.04 -0.04 1.87 1.79 2ojoA19 LYS 14 HB3 -0.06 0.05 0.24 -0.04 1.79 1.98 2ojoA19 LYS 14 HG2 -0.13 -0.05 -0.06 -0.04 1.46 1.18 2ojoA19 LYS 14 HG3 -0.05 -0.02 -0.16 -0.04 1.46 1.19 2ojoA19 LYS 14 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 2ojoA19 LYS 14 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.56 2ojoA19 LYS 14 HE2 -0.13 -0.01 -0.07 -0.04 2.99 2.74 2ojoA19 LYS 14 HE3 -0.11 -0.02 -0.04 -0.04 2.99 2.78 2ojoA19 THR 15 H -0.01 0.91 0.28 -0.55 8.28 8.92 2ojoA19 THR 15 HA 0.00 0.03 0.53 -0.75 4.39 4.20 2ojoA19 THR 15 HB 0.02 -0.06 0.25 -0.04 4.32 4.48 2ojoA19 THR 15 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20 2ojoA19 ILE 16 H 0.03 0.52 0.21 -0.55 8.25 8.47 2ojoA19 ILE 16 HA 0.01 -0.02 0.38 -0.75 4.18 3.80 2ojoA19 ILE 16 HB 0.03 0.25 -0.02 -0.04 1.89 2.11 2ojoA19 ILE 16 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.44 2ojoA19 ILE 16 HG13 0.01 -0.02 0.06 -0.04 1.21 1.22 2ojoA19 ILE 16 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 2ojoA19 ILE 16 HD13 0.02 0.03 0.15 -0.04 0.88 1.04 2ojoA19 HIS 17 H 0.12 0.30 -0.64 -0.55 8.41 7.64 2ojoA19 HIS 17 HA -0.01 -0.02 0.41 -0.75 4.63 4.26 2ojoA19 HIS 17 HB2 -0.01 0.05 0.19 -0.04 3.26 3.46 2ojoA19 HIS 17 HB3 -0.01 0.17 0.14 -0.04 3.20 3.46 2ojoA19 HIS 17 HD2 -0.01 -0.04 0.04 -0.04 6.97 6.92 2ojoA19 HIS 17 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 2ojoA19 ARG 18 H 0.09 0.27 -0.40 -0.55 8.46 7.87 2ojoA19 ARG 18 HA 0.09 0.05 0.59 -0.75 4.34 4.32 2ojoA19 ARG 18 HB2 0.03 0.16 0.22 -0.04 1.90 2.26 2ojoA19 ARG 18 HB3 0.02 -0.04 0.34 -0.04 1.80 2.07 2ojoA19 ARG 18 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 2ojoA19 ARG 18 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 2ojoA19 ARG 18 HD2 0.00 -0.04 0.01 -0.04 3.22 3.16 2ojoA19 ARG 18 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.06 2ojoA19 LEU 19 H 0.02 0.97 0.15 -0.55 8.37 8.96 2ojoA19 LEU 19 HA 0.00 0.01 0.48 -0.75 4.35 4.08 2ojoA19 LEU 19 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 2ojoA19 LEU 19 HB3 0.00 0.03 0.08 -0.04 1.64 1.72 2ojoA19 LEU 19 HG -0.00 0.01 0.01 -0.04 1.64 1.61 2ojoA19 LEU 19 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 2ojoA19 LEU 19 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2ojoA19 VAL 20 H -0.02 0.66 -0.13 -0.55 8.24 8.20 2ojoA19 VAL 20 HA -0.04 -0.02 0.41 -0.75 4.13 3.73 2ojoA19 VAL 20 HB -0.11 0.11 0.20 -0.04 2.12 2.28 2ojoA19 VAL 20 HG13 -0.12 -0.03 -0.09 -0.04 0.97 0.69 2ojoA19 VAL 20 HG23 -0.04 -0.08 -0.00 -0.04 0.95 0.79 2ojoA19 THR 21 H -0.03 0.24 -0.57 -0.55 8.28 7.37 2ojoA19 THR 21 HA -0.05 -0.02 0.49 -0.75 4.39 4.05 2ojoA19 THR 21 HB 0.04 0.15 0.22 -0.04 4.32 4.68 2ojoA19 THR 21 HG23 0.03 -0.04 -0.01 -0.04 1.22 1.16 2ojoA19 GLY 22 H -0.01 0.22 -0.42 -0.55 8.43 7.68 2ojoA19 GLY 22 HA2 -0.01 0.04 0.11 -0.51 4.01 3.64 2ojoA19 GLY 22 HA3 -0.00 0.17 0.72 -0.51 4.01 4.39