============================================================================= 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 -1.007 12.610 -4.737 -99.200 -91.000 PHE 2 1.000 0.660 16.587 2.292 -99.200 -91.000 HIS 3 0.900 -5.338 12.889 3.572 -99.200 -91.000 HIS 4 0.900 -4.102 9.145 -2.932 -99.200 -91.000 PHE 6 1.000 0.567 8.800 7.265 -99.200 -91.000 HIS 11 0.900 -3.630 -0.723 1.143 -99.200 -91.000 HIS 17 0.900 3.617 -8.490 8.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA11 PHE 1 HA -0.16 -0.00 0.23 -0.75 4.62 3.93 2ojoA11 PHE 1 HB2 -0.29 0.06 0.07 -0.04 3.15 2.95 2ojoA11 PHE 1 HB3 -0.45 0.02 -0.06 -0.04 3.06 2.52 2ojoA11 PHE 1 HD2 -0.23 -0.08 0.11 -0.04 7.28 7.03 2ojoA11 PHE 1 HE2 -0.25 0.02 0.03 -0.04 7.38 7.13 2ojoA11 PHE 1 HZ -0.14 0.04 0.02 -0.04 7.32 7.20 2ojoA11 PHE 2 H -0.16 0.36 0.12 -0.55 8.34 8.10 2ojoA11 PHE 2 HA 0.02 0.03 0.39 -0.75 4.62 4.31 2ojoA11 PHE 2 HB2 -0.32 0.03 0.08 -0.04 3.15 2.89 2ojoA11 PHE 2 HB3 -0.02 0.02 0.09 -0.04 3.06 3.11 2ojoA11 PHE 2 HD2 -0.04 0.01 0.07 -0.04 7.28 7.29 2ojoA11 PHE 2 HE2 0.00 0.02 0.02 -0.04 7.38 7.39 2ojoA11 PHE 2 HZ 0.01 0.02 0.02 -0.04 7.32 7.32 2ojoA11 HIS 3 H 0.06 0.13 -0.52 -0.55 8.41 7.53 2ojoA11 HIS 3 HA 0.27 0.11 0.44 -0.75 4.63 4.69 2ojoA11 HIS 3 HB2 0.29 0.01 -0.01 -0.04 3.26 3.51 2ojoA11 HIS 3 HB3 0.12 0.04 0.03 -0.04 3.20 3.34 2ojoA11 HIS 3 HD2 0.18 0.07 0.01 -0.04 6.97 7.18 2ojoA11 HIS 3 HE1 0.08 0.03 -0.02 -0.04 7.75 7.79 2ojoA11 HIS 4 H 0.55 0.34 -0.21 -0.55 8.41 8.55 2ojoA11 HIS 4 HA 0.14 0.08 0.50 -0.75 4.63 4.59 2ojoA11 HIS 4 HB2 0.40 0.19 0.25 -0.04 3.26 4.06 2ojoA11 HIS 4 HB3 0.20 -0.01 0.04 -0.04 3.20 3.39 2ojoA11 HIS 4 HD2 0.21 -0.11 -0.03 -0.04 6.97 6.99 2ojoA11 HIS 4 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 2ojoA11 ILE 5 H 0.15 0.39 0.02 -0.55 8.25 8.26 2ojoA11 ILE 5 HA -0.01 0.01 0.36 -0.75 4.18 3.79 2ojoA11 ILE 5 HB -0.10 0.02 0.05 -0.04 1.89 1.82 2ojoA11 ILE 5 HG12 0.09 0.17 0.09 -0.04 1.49 1.81 2ojoA11 ILE 5 HG13 -0.20 0.06 -0.19 -0.04 1.21 0.84 2ojoA11 ILE 5 HG23 -0.15 0.04 0.05 -0.04 0.93 0.83 2ojoA11 ILE 5 HD13 -0.02 -0.00 0.03 -0.04 0.88 0.85 2ojoA11 PHE 6 H 0.23 0.31 -0.47 -0.55 8.34 7.86 2ojoA11 PHE 6 HA 0.05 0.00 0.35 -0.75 4.62 4.27 2ojoA11 PHE 6 HB2 0.10 0.16 0.12 -0.04 3.15 3.49 2ojoA11 PHE 6 HB3 0.08 0.01 -0.03 -0.04 3.06 3.08 2ojoA11 PHE 6 HD2 0.06 0.07 0.07 -0.04 7.28 7.45 2ojoA11 PHE 6 HE2 0.03 -0.01 0.01 -0.04 7.38 7.37 2ojoA11 PHE 6 HZ 0.03 -0.00 0.00 -0.04 7.32 7.31 2ojoA11 ARG 7 H 0.17 0.47 -0.45 -0.55 8.46 8.09 2ojoA11 ARG 7 HA 0.12 0.03 0.61 -0.75 4.34 4.35 2ojoA11 ARG 7 HB2 -0.05 0.01 0.27 -0.04 1.90 2.08 2ojoA11 ARG 7 HB3 -0.21 -0.06 0.09 -0.04 1.80 1.58 2ojoA11 ARG 7 HG2 0.11 -0.08 0.06 -0.04 1.67 1.72 2ojoA11 ARG 7 HG3 -0.02 0.02 0.26 -0.04 1.67 1.89 2ojoA11 ARG 7 HD2 -0.16 -0.05 0.03 -0.04 3.22 3.00 2ojoA11 ARG 7 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 2ojoA11 ALA 8 H 0.04 0.54 0.13 -0.55 8.40 8.57 2ojoA11 ALA 8 HA 0.04 -0.01 0.36 -0.75 4.34 3.97 2ojoA11 ALA 8 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2ojoA11 ILE 9 H 0.05 0.47 -0.38 -0.55 8.25 7.83 2ojoA11 ILE 9 HA 0.03 0.05 0.54 -0.75 4.18 4.04 2ojoA11 ILE 9 HB 0.01 0.09 0.08 -0.04 1.89 2.04 2ojoA11 ILE 9 HG12 -0.03 -0.01 -0.00 -0.04 1.49 1.40 2ojoA11 ILE 9 HG13 -0.01 -0.09 -0.08 -0.04 1.21 1.00 2ojoA11 ILE 9 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 2ojoA11 ILE 9 HD13 -0.09 -0.02 -0.04 -0.04 0.88 0.69 2ojoA11 VAL 10 H 0.13 0.36 -0.09 -0.55 8.24 8.09 2ojoA11 VAL 10 HA 0.10 -0.00 0.50 -0.75 4.13 3.97 2ojoA11 VAL 10 HB 0.19 0.13 0.46 -0.04 2.12 2.86 2ojoA11 VAL 10 HG13 0.14 -0.03 -0.08 -0.04 0.97 0.96 2ojoA11 VAL 10 HG23 0.22 -0.04 0.14 -0.04 0.95 1.23 2ojoA11 HIS 11 H 0.24 1.00 0.09 -0.55 8.41 9.19 2ojoA11 HIS 11 HA 0.04 -0.01 0.41 -0.75 4.63 4.31 2ojoA11 HIS 11 HB2 0.04 0.26 0.00 -0.04 3.26 3.52 2ojoA11 HIS 11 HB3 0.03 -0.01 -0.06 -0.04 3.20 3.12 2ojoA11 HIS 11 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.94 2ojoA11 HIS 11 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 2ojoA11 VAL 12 H 0.14 0.43 -0.14 -0.55 8.24 8.11 2ojoA11 VAL 12 HA 0.06 -0.05 0.37 -0.75 4.13 3.76 2ojoA11 VAL 12 HB 0.06 0.04 0.21 -0.04 2.12 2.39 2ojoA11 VAL 12 HG13 0.05 -0.06 0.12 -0.04 0.97 1.04 2ojoA11 VAL 12 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.87 2ojoA11 ALA 13 H 0.06 0.41 -0.35 -0.55 8.40 7.97 2ojoA11 ALA 13 HA 0.03 0.02 0.48 -0.75 4.34 4.12 2ojoA11 ALA 13 HB3 0.02 0.06 0.14 -0.04 1.41 1.59 2ojoA11 LYS 14 H 0.05 0.60 0.12 -0.55 8.42 8.63 2ojoA11 LYS 14 HA 0.11 0.00 0.36 -0.75 4.32 4.04 2ojoA11 LYS 14 HB2 0.04 -0.05 0.15 -0.04 1.87 1.97 2ojoA11 LYS 14 HB3 -0.01 0.18 0.23 -0.04 1.79 2.16 2ojoA11 LYS 14 HG2 -0.07 -0.00 -0.32 -0.04 1.46 1.03 2ojoA11 LYS 14 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.40 2ojoA11 LYS 14 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.58 2ojoA11 LYS 14 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 2ojoA11 LYS 14 HE2 -0.14 0.02 -0.08 -0.04 2.99 2.74 2ojoA11 LYS 14 HE3 -0.20 -0.02 -0.06 -0.04 2.99 2.67 2ojoA11 THR 15 H -0.03 0.68 -0.05 -0.55 8.28 8.34 2ojoA11 THR 15 HA -0.07 -0.00 0.40 -0.75 4.39 3.97 2ojoA11 THR 15 HB -0.01 0.03 0.17 -0.04 4.32 4.47 2ojoA11 THR 15 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.04 2ojoA11 ILE 16 H 0.02 0.40 0.03 -0.55 8.25 8.16 2ojoA11 ILE 16 HA 0.02 -0.04 0.40 -0.75 4.18 3.80 2ojoA11 ILE 16 HB 0.05 0.26 0.31 -0.04 1.89 2.47 2ojoA11 ILE 16 HG12 0.02 -0.07 0.10 -0.04 1.49 1.50 2ojoA11 ILE 16 HG13 0.03 -0.06 0.22 -0.04 1.21 1.36 2ojoA11 ILE 16 HG23 0.04 -0.03 -0.02 -0.04 0.93 0.87 2ojoA11 ILE 16 HD13 0.03 0.01 0.07 -0.04 0.88 0.95 2ojoA11 HIS 17 H 0.12 0.61 -0.20 -0.55 8.41 8.40 2ojoA11 HIS 17 HA -0.00 -0.04 0.39 -0.75 4.63 4.21 2ojoA11 HIS 17 HB2 0.00 -0.07 0.13 -0.04 3.26 3.28 2ojoA11 HIS 17 HB3 -0.01 0.16 0.12 -0.04 3.20 3.44 2ojoA11 HIS 17 HD2 -0.00 -0.02 0.05 -0.04 6.97 6.95 2ojoA11 HIS 17 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 2ojoA11 ARG 18 H 0.00 0.33 -0.54 -0.55 8.46 7.70 2ojoA11 ARG 18 HA -0.16 -0.00 0.61 -0.75 4.34 4.03 2ojoA11 ARG 18 HB2 -0.04 0.01 0.15 -0.04 1.90 1.98 2ojoA11 ARG 18 HB3 -0.04 -0.01 0.44 -0.04 1.80 2.14 2ojoA11 ARG 18 HG2 -0.05 -0.02 -0.29 -0.04 1.67 1.26 2ojoA11 ARG 18 HG3 -0.06 -0.04 0.03 -0.04 1.67 1.56 2ojoA11 ARG 18 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 2ojoA11 ARG 18 HD3 -0.06 -0.05 -0.02 -0.04 3.22 3.05 2ojoA11 LEU 19 H -0.03 0.99 0.21 -0.55 8.37 9.00 2ojoA11 LEU 19 HA -0.03 -0.00 0.49 -0.75 4.35 4.05 2ojoA11 LEU 19 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 2ojoA11 LEU 19 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.57 2ojoA11 LEU 19 HG -0.02 -0.00 0.02 -0.04 1.64 1.60 2ojoA11 LEU 19 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.84 2ojoA11 LEU 19 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 2ojoA11 VAL 20 H -0.03 0.87 -0.04 -0.55 8.24 8.49 2ojoA11 VAL 20 HA -0.01 0.02 0.49 -0.75 4.13 3.87 2ojoA11 VAL 20 HB 0.01 0.14 0.11 -0.04 2.12 2.34 2ojoA11 VAL 20 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 2ojoA11 VAL 20 HG23 0.02 -0.05 0.01 -0.04 0.95 0.89 2ojoA11 THR 21 H -0.13 0.27 -0.44 -0.55 8.28 7.44 2ojoA11 THR 21 HA -0.08 0.00 0.52 -0.75 4.39 4.08 2ojoA11 THR 21 HB -0.27 0.13 0.28 -0.04 4.32 4.41 2ojoA11 THR 21 HG23 -0.14 -0.05 0.01 -0.04 1.22 1.00 2ojoA11 GLY 22 H -0.07 0.24 -0.44 -0.55 8.43 7.61 2ojoA11 GLY 22 HA2 -0.03 0.03 0.07 -0.51 4.01 3.57 2ojoA11 GLY 22 HA3 -0.04 0.08 0.42 -0.51 4.01 3.95