============================================================================= 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 -4.746 16.006 -1.389 -99.200 -91.000 PHE 2 1.000 1.318 13.129 5.730 -99.200 -91.000 HIS 3 0.900 -5.459 8.477 2.249 -99.200 -91.000 HIS 4 0.900 -2.851 9.828 -4.082 -99.200 -91.000 PHE 6 1.000 1.909 8.357 6.697 -99.200 -91.000 HIS 11 0.900 -4.319 0.032 1.354 -99.200 -91.000 HIS 17 0.900 3.171 -8.286 9.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA8 PHE 1 HA 0.08 -0.01 0.23 -0.75 4.62 4.17 2ojoA8 PHE 1 HB2 -0.20 0.06 0.09 -0.04 3.15 3.07 2ojoA8 PHE 1 HB3 0.12 -0.21 -0.03 -0.04 3.06 2.90 2ojoA8 PHE 1 HD2 -0.01 -0.06 0.06 -0.04 7.28 7.23 2ojoA8 PHE 1 HE2 0.01 0.03 0.03 -0.04 7.38 7.41 2ojoA8 PHE 1 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 2ojoA8 PHE 2 H 0.54 0.18 0.10 -0.55 8.34 8.60 2ojoA8 PHE 2 HA 0.22 0.07 0.36 -0.75 4.62 4.52 2ojoA8 PHE 2 HB2 0.19 0.04 0.17 -0.04 3.15 3.51 2ojoA8 PHE 2 HB3 0.20 -0.02 0.08 -0.04 3.06 3.27 2ojoA8 PHE 2 HD2 0.11 0.00 -0.06 -0.04 7.28 7.29 2ojoA8 PHE 2 HE2 -0.10 0.02 -0.01 -0.04 7.38 7.25 2ojoA8 PHE 2 HZ 0.38 0.03 -0.00 -0.04 7.32 7.68 2ojoA8 HIS 3 H 0.47 0.07 -0.26 -0.55 8.41 8.15 2ojoA8 HIS 3 HA 0.21 0.06 0.30 -0.75 4.63 4.44 2ojoA8 HIS 3 HB2 0.08 0.01 0.06 -0.04 3.26 3.38 2ojoA8 HIS 3 HB3 0.10 -0.03 0.02 -0.04 3.20 3.24 2ojoA8 HIS 3 HD2 0.06 0.01 -0.08 -0.04 6.97 6.91 2ojoA8 HIS 3 HE1 0.07 0.02 -0.03 -0.04 7.75 7.77 2ojoA8 HIS 4 H 0.39 0.12 -0.30 -0.55 8.41 8.07 2ojoA8 HIS 4 HA -0.07 -0.03 0.37 -0.75 4.63 4.14 2ojoA8 HIS 4 HB2 0.18 0.27 0.23 -0.04 3.26 3.90 2ojoA8 HIS 4 HB3 0.05 -0.01 0.09 -0.04 3.20 3.28 2ojoA8 HIS 4 HD2 0.05 0.02 0.02 -0.04 6.97 7.00 2ojoA8 HIS 4 HE1 0.07 0.00 0.01 -0.04 7.75 7.79 2ojoA8 ILE 5 H 0.13 0.41 -0.03 -0.55 8.25 8.21 2ojoA8 ILE 5 HA -0.05 -0.01 0.37 -0.75 4.18 3.73 2ojoA8 ILE 5 HB -0.18 0.05 0.15 -0.04 1.89 1.87 2ojoA8 ILE 5 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.43 2ojoA8 ILE 5 HG13 0.04 -0.06 0.08 -0.04 1.21 1.23 2ojoA8 ILE 5 HG23 -0.19 -0.01 -0.04 -0.04 0.93 0.66 2ojoA8 ILE 5 HD13 0.04 0.04 -0.09 -0.04 0.88 0.83 2ojoA8 PHE 6 H 0.01 0.57 -0.12 -0.55 8.34 8.25 2ojoA8 PHE 6 HA -0.11 -0.02 0.38 -0.75 4.62 4.11 2ojoA8 PHE 6 HB2 -0.15 0.24 0.12 -0.04 3.15 3.32 2ojoA8 PHE 6 HB3 0.01 -0.03 0.01 -0.04 3.06 3.00 2ojoA8 PHE 6 HD2 -0.60 0.00 0.06 -0.04 7.28 6.70 2ojoA8 PHE 6 HE2 0.05 -0.01 0.01 -0.04 7.38 7.39 2ojoA8 PHE 6 HZ 0.09 0.00 -0.00 -0.04 7.32 7.37 2ojoA8 ARG 7 H -0.04 0.50 -0.79 -0.55 8.46 7.58 2ojoA8 ARG 7 HA 0.05 0.02 0.65 -0.75 4.34 4.31 2ojoA8 ARG 7 HB2 -0.27 0.35 0.38 -0.04 1.90 2.31 2ojoA8 ARG 7 HB3 -0.19 -0.19 0.26 -0.04 1.80 1.64 2ojoA8 ARG 7 HG2 -0.00 -0.07 0.04 -0.04 1.67 1.60 2ojoA8 ARG 7 HG3 -0.68 0.01 -0.03 -0.04 1.67 0.93 2ojoA8 ARG 7 HD2 -0.20 -0.02 -0.00 -0.04 3.22 2.95 2ojoA8 ARG 7 HD3 -0.15 -0.02 -0.04 -0.04 3.22 2.96 2ojoA8 ALA 8 H -0.12 0.34 0.21 -0.55 8.40 8.29 2ojoA8 ALA 8 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 2ojoA8 ALA 8 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 2ojoA8 ILE 9 H -0.06 0.33 -0.69 -0.55 8.25 7.28 2ojoA8 ILE 9 HA -0.05 0.04 0.54 -0.75 4.18 3.97 2ojoA8 ILE 9 HB -0.15 0.29 0.12 -0.04 1.89 2.10 2ojoA8 ILE 9 HG12 -0.14 -0.04 -0.01 -0.04 1.49 1.25 2ojoA8 ILE 9 HG13 -0.08 -0.03 -0.01 -0.04 1.21 1.04 2ojoA8 ILE 9 HG23 -0.16 -0.02 -0.10 -0.04 0.93 0.61 2ojoA8 ILE 9 HD13 -0.10 -0.07 0.05 -0.04 0.88 0.71 2ojoA8 VAL 10 H 0.01 0.38 -0.11 -0.55 8.24 7.97 2ojoA8 VAL 10 HA 0.00 0.00 0.59 -0.75 4.13 3.97 2ojoA8 VAL 10 HB 0.08 0.21 0.47 -0.04 2.12 2.83 2ojoA8 VAL 10 HG13 -0.03 -0.04 -0.05 -0.04 0.97 0.81 2ojoA8 VAL 10 HG23 0.19 -0.08 0.15 -0.04 0.95 1.17 2ojoA8 HIS 11 H 0.13 0.68 0.08 -0.55 8.41 8.75 2ojoA8 HIS 11 HA 0.01 -0.01 0.36 -0.75 4.63 4.23 2ojoA8 HIS 11 HB2 -0.03 0.09 -0.05 -0.04 3.26 3.23 2ojoA8 HIS 11 HB3 -0.02 0.02 -0.09 -0.04 3.20 3.07 2ojoA8 HIS 11 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.91 2ojoA8 HIS 11 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2ojoA8 VAL 12 H 0.07 0.34 -0.38 -0.55 8.24 7.72 2ojoA8 VAL 12 HA 0.04 -0.01 0.38 -0.75 4.13 3.78 2ojoA8 VAL 12 HB 0.01 0.05 0.18 -0.04 2.12 2.33 2ojoA8 VAL 12 HG13 -0.01 -0.07 0.06 -0.04 0.97 0.91 2ojoA8 VAL 12 HG23 0.00 -0.03 -0.04 -0.04 0.95 0.85 2ojoA8 ALA 13 H 0.01 0.35 -0.31 -0.55 8.40 7.90 2ojoA8 ALA 13 HA 0.02 0.02 0.50 -0.75 4.34 4.13 2ojoA8 ALA 13 HB3 -0.01 0.10 0.18 -0.04 1.41 1.64 2ojoA8 LYS 14 H -0.01 0.57 0.15 -0.55 8.42 8.59 2ojoA8 LYS 14 HA 0.03 -0.01 0.33 -0.75 4.32 3.91 2ojoA8 LYS 14 HB2 -0.04 -0.03 0.13 -0.04 1.87 1.89 2ojoA8 LYS 14 HB3 -0.07 0.03 0.14 -0.04 1.79 1.85 2ojoA8 LYS 14 HG2 -0.07 -0.03 -0.04 -0.04 1.46 1.28 2ojoA8 LYS 14 HG3 -0.02 0.01 -0.26 -0.04 1.46 1.15 2ojoA8 LYS 14 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 2ojoA8 LYS 14 HD3 0.05 0.00 0.03 -0.04 1.68 1.72 2ojoA8 LYS 14 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 2ojoA8 LYS 14 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2ojoA8 THR 15 H 0.01 0.39 -0.12 -0.55 8.28 8.00 2ojoA8 THR 15 HA 0.02 -0.02 0.38 -0.75 4.39 4.02 2ojoA8 THR 15 HB 0.04 0.05 0.13 -0.04 4.32 4.50 2ojoA8 THR 15 HG23 0.04 -0.03 0.01 -0.04 1.22 1.19 2ojoA8 ILE 16 H 0.04 0.43 -0.22 -0.55 8.25 7.95 2ojoA8 ILE 16 HA 0.02 -0.05 0.42 -0.75 4.18 3.81 2ojoA8 ILE 16 HB 0.04 0.25 0.44 -0.04 1.89 2.58 2ojoA8 ILE 16 HG12 0.02 0.07 0.24 -0.04 1.49 1.78 2ojoA8 ILE 16 HG13 0.02 -0.10 0.09 -0.04 1.21 1.18 2ojoA8 ILE 16 HG23 0.04 -0.05 -0.04 -0.04 0.93 0.84 2ojoA8 ILE 16 HD13 0.01 -0.04 0.07 -0.04 0.88 0.88 2ojoA8 HIS 17 H 0.13 0.68 -0.00 -0.55 8.41 8.67 2ojoA8 HIS 17 HA -0.00 -0.04 0.35 -0.75 4.63 4.18 2ojoA8 HIS 17 HB2 -0.00 -0.06 0.10 -0.04 3.26 3.26 2ojoA8 HIS 17 HB3 -0.01 0.18 0.09 -0.04 3.20 3.42 2ojoA8 HIS 17 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.94 2ojoA8 HIS 17 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.66 2ojoA8 ARG 18 H 0.04 0.34 -0.79 -0.55 8.46 7.51 2ojoA8 ARG 18 HA -0.07 -0.01 0.58 -0.75 4.34 4.08 2ojoA8 ARG 18 HB2 0.03 0.13 0.13 -0.04 1.90 2.15 2ojoA8 ARG 18 HB3 0.01 0.00 0.26 -0.04 1.80 2.03 2ojoA8 ARG 18 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.66 2ojoA8 ARG 18 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.57 2ojoA8 ARG 18 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.10 2ojoA8 ARG 18 HD3 -0.00 0.06 -0.13 -0.04 3.22 3.11 2ojoA8 LEU 19 H -0.01 0.98 0.31 -0.55 8.37 9.11 2ojoA8 LEU 19 HA -0.02 0.07 0.48 -0.75 4.35 4.13 2ojoA8 LEU 19 HB2 0.00 -0.09 0.08 -0.04 1.64 1.59 2ojoA8 LEU 19 HB3 -0.00 0.02 0.15 -0.04 1.64 1.76 2ojoA8 LEU 19 HG -0.01 0.11 0.08 -0.04 1.64 1.78 2ojoA8 LEU 19 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.85 2ojoA8 LEU 19 HD23 -0.01 0.00 -0.26 -0.04 0.89 0.58 2ojoA8 VAL 20 H -0.04 1.05 0.01 -0.55 8.24 8.71 2ojoA8 VAL 20 HA -0.03 -0.01 0.37 -0.75 4.13 3.71 2ojoA8 VAL 20 HB -0.06 0.06 0.05 -0.04 2.12 2.13 2ojoA8 VAL 20 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.79 2ojoA8 VAL 20 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 2ojoA8 THR 21 H -0.14 0.27 -0.54 -0.55 8.28 7.32 2ojoA8 THR 21 HA -0.11 -0.01 0.52 -0.75 4.39 4.04 2ojoA8 THR 21 HB -0.17 0.14 0.21 -0.04 4.32 4.46 2ojoA8 THR 21 HG23 -0.08 -0.05 -0.03 -0.04 1.22 1.01 2ojoA8 GLY 22 H -0.06 0.35 -0.34 -0.55 8.43 7.84 2ojoA8 GLY 22 HA2 -0.03 0.04 0.15 -0.51 4.01 3.67 2ojoA8 GLY 22 HA3 -0.03 0.00 0.25 -0.51 4.01 3.72