============================================================================= 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 -2.869 17.320 -2.097 -99.200 -91.000 PHE 2 1.000 1.781 14.122 4.611 -99.200 -91.000 HIS 3 0.900 -5.293 10.830 4.415 -99.200 -91.000 HIS 4 0.900 -3.634 9.046 -3.875 -99.200 -91.000 PHE 6 1.000 1.216 8.535 6.756 -99.200 -91.000 HIS 11 0.900 -2.892 0.827 0.331 -99.200 -91.000 HIS 17 0.900 2.596 -8.003 9.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA12 PHE 1 HA 0.11 0.05 0.15 -0.75 4.62 4.18 2ojoA12 PHE 1 HB2 0.16 0.04 0.05 -0.04 3.15 3.37 2ojoA12 PHE 1 HB3 0.19 -0.13 0.03 -0.04 3.06 3.11 2ojoA12 PHE 1 HD2 0.10 -0.06 0.08 -0.04 7.28 7.35 2ojoA12 PHE 1 HE2 0.04 0.03 0.03 -0.04 7.38 7.44 2ojoA12 PHE 1 HZ 0.02 0.04 0.02 -0.04 7.32 7.36 2ojoA12 PHE 2 H 0.72 0.15 0.08 -0.55 8.34 8.75 2ojoA12 PHE 2 HA 0.23 0.07 0.35 -0.75 4.62 4.51 2ojoA12 PHE 2 HB2 0.17 0.02 0.19 -0.04 3.15 3.48 2ojoA12 PHE 2 HB3 0.18 -0.04 0.11 -0.04 3.06 3.27 2ojoA12 PHE 2 HD2 0.20 -0.01 -0.02 -0.04 7.28 7.41 2ojoA12 PHE 2 HE2 0.21 0.02 -0.01 -0.04 7.38 7.56 2ojoA12 PHE 2 HZ 0.14 0.02 -0.00 -0.04 7.32 7.44 2ojoA12 HIS 3 H 0.47 0.09 -0.12 -0.55 8.41 8.30 2ojoA12 HIS 3 HA 0.15 0.04 0.30 -0.75 4.63 4.37 2ojoA12 HIS 3 HB2 0.16 -0.04 0.08 -0.04 3.26 3.42 2ojoA12 HIS 3 HB3 0.08 0.07 -0.05 -0.04 3.20 3.25 2ojoA12 HIS 3 HD2 0.01 0.02 -0.02 -0.04 6.97 6.93 2ojoA12 HIS 3 HE1 -0.07 0.02 -0.01 -0.04 7.75 7.65 2ojoA12 HIS 4 H 0.42 0.09 -0.33 -0.55 8.41 8.05 2ojoA12 HIS 4 HA 0.12 -0.04 0.35 -0.75 4.63 4.30 2ojoA12 HIS 4 HB2 0.16 0.39 0.19 -0.04 3.26 3.96 2ojoA12 HIS 4 HB3 0.08 -0.04 0.08 -0.04 3.20 3.27 2ojoA12 HIS 4 HD2 0.18 -0.02 0.03 -0.04 6.97 7.11 2ojoA12 HIS 4 HE1 0.06 -0.01 0.01 -0.04 7.75 7.77 2ojoA12 ILE 5 H 0.18 0.47 -0.01 -0.55 8.25 8.34 2ojoA12 ILE 5 HA 0.00 -0.05 0.38 -0.75 4.18 3.76 2ojoA12 ILE 5 HB -0.16 0.11 0.17 -0.04 1.89 1.96 2ojoA12 ILE 5 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.41 2ojoA12 ILE 5 HG13 0.05 -0.05 0.10 -0.04 1.21 1.27 2ojoA12 ILE 5 HG23 -0.18 -0.02 -0.02 -0.04 0.93 0.67 2ojoA12 ILE 5 HD13 0.06 0.02 -0.09 -0.04 0.88 0.83 2ojoA12 PHE 6 H 0.06 0.54 -0.17 -0.55 8.34 8.22 2ojoA12 PHE 6 HA -0.15 -0.05 0.37 -0.75 4.62 4.04 2ojoA12 PHE 6 HB2 -0.13 0.10 0.12 -0.04 3.15 3.21 2ojoA12 PHE 6 HB3 -0.18 -0.02 -0.01 -0.04 3.06 2.81 2ojoA12 PHE 6 HD2 -0.22 -0.01 0.01 -0.04 7.28 7.03 2ojoA12 PHE 6 HE2 0.03 -0.01 -0.00 -0.04 7.38 7.35 2ojoA12 PHE 6 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 2ojoA12 ARG 7 H 0.02 0.70 -0.33 -0.55 8.46 8.30 2ojoA12 ARG 7 HA -0.34 0.01 0.60 -0.75 4.34 3.86 2ojoA12 ARG 7 HB2 0.00 -0.02 0.29 -0.04 1.90 2.13 2ojoA12 ARG 7 HB3 0.04 -0.08 0.06 -0.04 1.80 1.78 2ojoA12 ARG 7 HG2 -0.11 -0.05 -0.09 -0.04 1.67 1.38 2ojoA12 ARG 7 HG3 -0.06 -0.05 -0.36 -0.04 1.67 1.16 2ojoA12 ARG 7 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 2ojoA12 ARG 7 HD3 -0.16 -0.03 -0.08 -0.04 3.22 2.92 2ojoA12 ALA 8 H 0.04 0.47 0.17 -0.55 8.40 8.53 2ojoA12 ALA 8 HA 0.29 -0.02 0.36 -0.75 4.34 4.22 2ojoA12 ALA 8 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 2ojoA12 ILE 9 H -0.06 0.52 -0.22 -0.55 8.25 7.94 2ojoA12 ILE 9 HA -0.04 -0.02 0.40 -0.75 4.18 3.76 2ojoA12 ILE 9 HB -0.17 0.11 0.09 -0.04 1.89 1.88 2ojoA12 ILE 9 HG12 -0.09 -0.05 0.03 -0.04 1.49 1.34 2ojoA12 ILE 9 HG13 -0.08 -0.04 0.09 -0.04 1.21 1.15 2ojoA12 ILE 9 HG23 -0.12 -0.02 -0.06 -0.04 0.93 0.69 2ojoA12 ILE 9 HD13 -0.22 0.00 -0.12 -0.04 0.88 0.50 2ojoA12 VAL 10 H -0.15 0.36 -0.21 -0.55 8.24 7.70 2ojoA12 VAL 10 HA -0.07 -0.04 0.37 -0.75 4.13 3.64 2ojoA12 VAL 10 HB -0.32 0.14 0.39 -0.04 2.12 2.28 2ojoA12 VAL 10 HG13 -0.11 -0.03 -0.11 -0.04 0.97 0.68 2ojoA12 VAL 10 HG23 0.02 -0.06 0.15 -0.04 0.95 1.02 2ojoA12 HIS 11 H -0.49 0.72 -0.04 -0.55 8.41 8.05 2ojoA12 HIS 11 HA -0.00 -0.04 0.35 -0.75 4.63 4.18 2ojoA12 HIS 11 HB2 -0.00 0.20 0.13 -0.04 3.26 3.55 2ojoA12 HIS 11 HB3 0.00 -0.07 0.04 -0.04 3.20 3.13 2ojoA12 HIS 11 HD2 -0.01 -0.03 0.00 -0.04 6.97 6.89 2ojoA12 HIS 11 HE1 -0.04 -0.05 -0.10 -0.04 7.75 7.51 2ojoA12 VAL 12 H 0.07 0.48 -0.34 -0.55 8.24 7.90 2ojoA12 VAL 12 HA 0.05 -0.05 0.44 -0.75 4.13 3.81 2ojoA12 VAL 12 HB 0.01 0.05 0.31 -0.04 2.12 2.45 2ojoA12 VAL 12 HG13 0.02 -0.02 0.02 -0.04 0.97 0.94 2ojoA12 VAL 12 HG23 0.03 0.00 0.16 -0.04 0.95 1.11 2ojoA12 ALA 13 H 0.01 0.39 0.12 -0.55 8.40 8.37 2ojoA12 ALA 13 HA 0.05 -0.03 0.37 -0.75 4.34 3.97 2ojoA12 ALA 13 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 2ojoA12 LYS 14 H 0.03 0.56 -0.72 -0.55 8.42 7.73 2ojoA12 LYS 14 HA -0.01 0.03 0.51 -0.75 4.32 4.10 2ojoA12 LYS 14 HB2 -0.00 -0.05 -0.12 -0.04 1.87 1.66 2ojoA12 LYS 14 HB3 0.07 -0.01 0.11 -0.04 1.79 1.92 2ojoA12 LYS 14 HG2 0.07 -0.06 -0.09 -0.04 1.46 1.35 2ojoA12 LYS 14 HG3 0.05 -0.01 -0.31 -0.04 1.46 1.15 2ojoA12 LYS 14 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2ojoA12 LYS 14 HD3 -0.02 0.03 0.03 -0.04 1.68 1.67 2ojoA12 LYS 14 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 2ojoA12 LYS 14 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2ojoA12 THR 15 H 0.07 1.16 0.31 -0.55 8.28 9.27 2ojoA12 THR 15 HA 0.05 0.03 0.54 -0.75 4.39 4.26 2ojoA12 THR 15 HB 0.04 -0.06 0.24 -0.04 4.32 4.51 2ojoA12 THR 15 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 2ojoA12 ILE 16 H 0.05 0.51 0.21 -0.55 8.25 8.47 2ojoA12 ILE 16 HA 0.02 -0.01 0.38 -0.75 4.18 3.82 2ojoA12 ILE 16 HB 0.05 0.07 0.03 -0.04 1.89 2.00 2ojoA12 ILE 16 HG12 0.04 0.24 0.23 -0.04 1.49 1.96 2ojoA12 ILE 16 HG13 0.02 -0.05 0.03 -0.04 1.21 1.17 2ojoA12 ILE 16 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.89 2ojoA12 ILE 16 HD13 0.02 -0.03 0.04 -0.04 0.88 0.87 2ojoA12 HIS 17 H 0.14 0.24 -0.79 -0.55 8.41 7.45 2ojoA12 HIS 17 HA 0.00 0.00 0.45 -0.75 4.63 4.33 2ojoA12 HIS 17 HB2 0.00 0.03 0.18 -0.04 3.26 3.43 2ojoA12 HIS 17 HB3 0.01 0.17 0.16 -0.04 3.20 3.50 2ojoA12 HIS 17 HD2 0.00 -0.04 0.04 -0.04 6.97 6.93 2ojoA12 HIS 17 HE1 0.00 -0.03 0.00 -0.04 7.75 7.68 2ojoA12 ARG 18 H 0.12 0.30 -0.24 -0.55 8.46 8.08 2ojoA12 ARG 18 HA 0.12 0.03 0.60 -0.75 4.34 4.33 2ojoA12 ARG 18 HB2 0.08 0.34 0.30 -0.04 1.90 2.58 2ojoA12 ARG 18 HB3 0.05 -0.07 0.21 -0.04 1.80 1.95 2ojoA12 ARG 18 HG2 0.05 -0.04 0.09 -0.04 1.67 1.74 2ojoA12 ARG 18 HG3 0.05 -0.02 0.04 -0.04 1.67 1.70 2ojoA12 ARG 18 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 2ojoA12 ARG 18 HD3 0.03 0.00 -0.10 -0.04 3.22 3.11 2ojoA12 LEU 19 H 0.03 1.02 0.13 -0.55 8.37 9.01 2ojoA12 LEU 19 HA 0.01 0.07 0.46 -0.75 4.35 4.14 2ojoA12 LEU 19 HB2 0.01 0.04 0.03 -0.04 1.64 1.68 2ojoA12 LEU 19 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 2ojoA12 LEU 19 HG 0.01 0.05 0.03 -0.04 1.64 1.68 2ojoA12 LEU 19 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 2ojoA12 LEU 19 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2ojoA12 VAL 20 H -0.02 0.52 -0.22 -0.55 8.24 7.97 2ojoA12 VAL 20 HA -0.03 0.00 0.42 -0.75 4.13 3.76 2ojoA12 VAL 20 HB -0.10 0.10 0.25 -0.04 2.12 2.32 2ojoA12 VAL 20 HG13 -0.10 -0.03 -0.08 -0.04 0.97 0.72 2ojoA12 VAL 20 HG23 -0.02 -0.10 0.03 -0.04 0.95 0.82 2ojoA12 THR 21 H -0.07 0.24 -0.54 -0.55 8.28 7.36 2ojoA12 THR 21 HA -0.08 0.02 0.50 -0.75 4.39 4.08 2ojoA12 THR 21 HB -0.01 0.07 0.15 -0.04 4.32 4.50 2ojoA12 THR 21 HG23 -0.00 -0.05 0.05 -0.04 1.22 1.19 2ojoA12 GLY 22 H -0.02 0.25 -0.51 -0.55 8.43 7.61 2ojoA12 GLY 22 HA2 -0.01 0.03 0.09 -0.51 4.01 3.61 2ojoA12 GLY 22 HA3 -0.00 0.06 0.36 -0.51 4.01 3.91