============================================================================= 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 0.140 17.872 -1.299 -99.200 -91.000 PHE 2 1.000 2.484 12.884 4.713 -99.200 -91.000 HIS 3 0.900 -5.795 11.341 2.962 -99.200 -91.000 HIS 4 0.900 -4.079 10.906 -3.279 -99.200 -91.000 PHE 6 1.000 0.156 7.860 6.790 -99.200 -91.000 HIS 11 0.900 -4.447 -0.588 0.806 -99.200 -91.000 HIS 17 0.900 5.056 -6.046 7.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA20 PHE 1 HA 0.01 0.09 0.17 -0.75 4.62 4.13 2ojoA20 PHE 1 HB2 -0.11 0.09 0.10 -0.04 3.15 3.19 2ojoA20 PHE 1 HB3 -0.02 -0.13 0.11 -0.04 3.06 2.98 2ojoA20 PHE 1 HD2 0.03 0.03 0.07 -0.04 7.28 7.37 2ojoA20 PHE 1 HE2 0.01 0.04 0.03 -0.04 7.38 7.42 2ojoA20 PHE 1 HZ 0.00 0.05 0.02 -0.04 7.32 7.35 2ojoA20 PHE 2 H 0.30 0.21 0.12 -0.55 8.34 8.41 2ojoA20 PHE 2 HA 0.06 0.06 0.37 -0.75 4.62 4.36 2ojoA20 PHE 2 HB2 -0.15 0.03 0.16 -0.04 3.15 3.15 2ojoA20 PHE 2 HB3 -0.11 0.02 0.03 -0.04 3.06 2.97 2ojoA20 PHE 2 HD2 -0.02 -0.00 -0.00 -0.04 7.28 7.21 2ojoA20 PHE 2 HE2 -0.07 0.02 0.00 -0.04 7.38 7.29 2ojoA20 PHE 2 HZ -0.21 0.03 0.00 -0.04 7.32 7.10 2ojoA20 HIS 3 H 0.17 0.05 -0.69 -0.55 8.41 7.38 2ojoA20 HIS 3 HA 0.06 0.11 0.50 -0.75 4.63 4.55 2ojoA20 HIS 3 HB2 -0.00 -0.02 0.05 -0.04 3.26 3.25 2ojoA20 HIS 3 HB3 -0.12 0.05 0.02 -0.04 3.20 3.10 2ojoA20 HIS 3 HD2 0.13 -0.02 -0.14 -0.04 6.97 6.91 2ojoA20 HIS 3 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 2ojoA20 HIS 4 H -0.01 0.36 -0.02 -0.55 8.41 8.19 2ojoA20 HIS 4 HA 0.09 0.05 0.49 -0.75 4.63 4.50 2ojoA20 HIS 4 HB2 0.09 0.19 0.15 -0.04 3.26 3.65 2ojoA20 HIS 4 HB3 0.04 -0.04 0.08 -0.04 3.20 3.25 2ojoA20 HIS 4 HD2 0.15 -0.04 -0.18 -0.04 6.97 6.85 2ojoA20 HIS 4 HE1 0.03 -0.00 0.02 -0.04 7.75 7.76 2ojoA20 ILE 5 H 0.07 0.40 -0.24 -0.55 8.25 7.93 2ojoA20 ILE 5 HA 0.02 0.04 0.43 -0.75 4.18 3.91 2ojoA20 ILE 5 HB -0.06 0.00 0.05 -0.04 1.89 1.85 2ojoA20 ILE 5 HG12 -0.40 -0.06 0.05 -0.04 1.49 1.03 2ojoA20 ILE 5 HG13 -0.47 0.14 0.05 -0.04 1.21 0.88 2ojoA20 ILE 5 HG23 0.08 0.04 -0.02 -0.04 0.93 0.99 2ojoA20 ILE 5 HD13 -0.51 -0.02 -0.26 -0.04 0.88 0.04 2ojoA20 PHE 6 H -0.05 0.29 -0.44 -0.55 8.34 7.58 2ojoA20 PHE 6 HA -0.18 0.05 0.41 -0.75 4.62 4.15 2ojoA20 PHE 6 HB2 -0.38 0.18 0.22 -0.04 3.15 3.12 2ojoA20 PHE 6 HB3 -0.22 0.03 0.01 -0.04 3.06 2.83 2ojoA20 PHE 6 HD2 -0.25 -0.01 0.11 -0.04 7.28 7.08 2ojoA20 PHE 6 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.31 2ojoA20 PHE 6 HZ -0.02 0.00 0.00 -0.04 7.32 7.26 2ojoA20 ARG 7 H 0.09 0.26 -0.41 -0.55 8.46 7.85 2ojoA20 ARG 7 HA 0.03 0.08 0.63 -0.75 4.34 4.33 2ojoA20 ARG 7 HB2 -0.01 0.06 0.20 -0.04 1.90 2.11 2ojoA20 ARG 7 HB3 -0.14 -0.02 0.08 -0.04 1.80 1.68 2ojoA20 ARG 7 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.57 2ojoA20 ARG 7 HG3 0.15 0.28 0.22 -0.04 1.67 2.28 2ojoA20 ARG 7 HD2 0.22 -0.01 -0.03 -0.04 3.22 3.37 2ojoA20 ARG 7 HD3 0.09 -0.02 0.01 -0.04 3.22 3.26 2ojoA20 ALA 8 H 0.02 0.61 0.12 -0.55 8.40 8.60 2ojoA20 ALA 8 HA -0.01 0.03 0.43 -0.75 4.34 4.03 2ojoA20 ALA 8 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2ojoA20 ILE 9 H 0.03 0.45 -0.25 -0.55 8.25 7.93 2ojoA20 ILE 9 HA 0.02 0.06 0.51 -0.75 4.18 4.01 2ojoA20 ILE 9 HB -0.03 0.04 0.14 -0.04 1.89 2.00 2ojoA20 ILE 9 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.47 2ojoA20 ILE 9 HG13 -0.05 -0.02 -0.01 -0.04 1.21 1.10 2ojoA20 ILE 9 HG23 -0.01 -0.09 -0.05 -0.04 0.93 0.74 2ojoA20 ILE 9 HD13 0.02 -0.00 -0.15 -0.04 0.88 0.71 2ojoA20 VAL 10 H 0.12 0.24 -0.40 -0.55 8.24 7.65 2ojoA20 VAL 10 HA 0.11 0.06 0.50 -0.75 4.13 4.05 2ojoA20 VAL 10 HB 0.16 0.14 0.37 -0.04 2.12 2.76 2ojoA20 VAL 10 HG13 0.10 -0.04 -0.05 -0.04 0.97 0.94 2ojoA20 VAL 10 HG23 0.25 -0.07 0.10 -0.04 0.95 1.19 2ojoA20 HIS 11 H 0.25 0.61 0.08 -0.55 8.41 8.81 2ojoA20 HIS 11 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 2ojoA20 HIS 11 HB2 0.02 0.34 0.23 -0.04 3.26 3.81 2ojoA20 HIS 11 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.14 2ojoA20 HIS 11 HD2 0.01 -0.02 0.08 -0.04 6.97 7.00 2ojoA20 HIS 11 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 2ojoA20 VAL 12 H 0.11 0.36 -0.37 -0.55 8.24 7.79 2ojoA20 VAL 12 HA 0.02 -0.02 0.41 -0.75 4.13 3.78 2ojoA20 VAL 12 HB 0.03 0.06 0.16 -0.04 2.12 2.32 2ojoA20 VAL 12 HG13 0.03 -0.05 0.00 -0.04 0.97 0.90 2ojoA20 VAL 12 HG23 -0.02 -0.03 -0.02 -0.04 0.95 0.85 2ojoA20 ALA 13 H 0.03 0.37 -0.28 -0.55 8.40 7.97 2ojoA20 ALA 13 HA -0.16 0.02 0.53 -0.75 4.34 3.97 2ojoA20 ALA 13 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 2ojoA20 LYS 14 H 0.03 0.76 -0.08 -0.55 8.42 8.57 2ojoA20 LYS 14 HA 0.09 0.07 0.54 -0.75 4.32 4.26 2ojoA20 LYS 14 HB2 0.01 -0.04 0.02 -0.04 1.87 1.82 2ojoA20 LYS 14 HB3 0.01 0.23 -0.02 -0.04 1.79 1.96 2ojoA20 LYS 14 HG2 -0.19 -0.06 -0.05 -0.04 1.46 1.12 2ojoA20 LYS 14 HG3 -0.13 0.04 -0.05 -0.04 1.46 1.28 2ojoA20 LYS 14 HD2 -0.07 -0.04 -0.33 -0.04 1.69 1.21 2ojoA20 LYS 14 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 2ojoA20 LYS 14 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 2ojoA20 LYS 14 HE3 -0.11 -0.02 -0.05 -0.04 2.99 2.77 2ojoA20 THR 15 H -0.04 0.79 0.08 -0.55 8.28 8.56 2ojoA20 THR 15 HA -0.04 0.06 0.49 -0.75 4.39 4.15 2ojoA20 THR 15 HB -0.03 -0.02 0.17 -0.04 4.32 4.39 2ojoA20 THR 15 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.15 2ojoA20 ILE 16 H -0.06 0.45 0.03 -0.55 8.25 8.12 2ojoA20 ILE 16 HA -0.04 -0.01 0.38 -0.75 4.18 3.76 2ojoA20 ILE 16 HB -0.20 0.23 0.24 -0.04 1.89 2.13 2ojoA20 ILE 16 HG12 -0.08 0.01 0.09 -0.04 1.49 1.47 2ojoA20 ILE 16 HG13 -0.06 -0.05 0.09 -0.04 1.21 1.15 2ojoA20 ILE 16 HG23 -0.21 -0.01 -0.08 -0.04 0.93 0.59 2ojoA20 ILE 16 HD13 -0.04 0.02 0.14 -0.04 0.88 0.96 2ojoA20 HIS 17 H -0.08 0.27 -0.62 -0.55 8.41 7.43 2ojoA20 HIS 17 HA -0.00 0.01 0.41 -0.75 4.63 4.29 2ojoA20 HIS 17 HB2 -0.01 0.23 0.16 -0.04 3.26 3.61 2ojoA20 HIS 17 HB3 -0.01 -0.06 0.04 -0.04 3.20 3.13 2ojoA20 HIS 17 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.89 2ojoA20 HIS 17 HE1 0.01 -0.06 0.03 -0.04 7.75 7.68 2ojoA20 ARG 18 H 0.05 0.26 -0.39 -0.55 8.46 7.82 2ojoA20 ARG 18 HA 0.03 0.03 0.58 -0.75 4.34 4.22 2ojoA20 ARG 18 HB2 0.00 0.30 0.28 -0.04 1.90 2.44 2ojoA20 ARG 18 HB3 -0.01 -0.06 0.20 -0.04 1.80 1.89 2ojoA20 ARG 18 HG2 0.00 -0.01 0.09 -0.04 1.67 1.71 2ojoA20 ARG 18 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 2ojoA20 ARG 18 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.08 2ojoA20 ARG 18 HD3 -0.01 0.02 -0.12 -0.04 3.22 3.07 2ojoA20 LEU 19 H 0.01 0.99 0.12 -0.55 8.37 8.94 2ojoA20 LEU 19 HA 0.00 0.07 0.49 -0.75 4.35 4.16 2ojoA20 LEU 19 HB2 -0.01 -0.05 0.03 -0.04 1.64 1.57 2ojoA20 LEU 19 HB3 -0.01 0.03 0.07 -0.04 1.64 1.70 2ojoA20 LEU 19 HG -0.00 -0.05 -0.02 -0.04 1.64 1.53 2ojoA20 LEU 19 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 2ojoA20 LEU 19 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.90 2ojoA20 VAL 20 H 0.02 0.70 -0.08 -0.55 8.24 8.33 2ojoA20 VAL 20 HA 0.02 -0.01 0.41 -0.75 4.13 3.79 2ojoA20 VAL 20 HB 0.07 0.12 0.21 -0.04 2.12 2.49 2ojoA20 VAL 20 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 2ojoA20 VAL 20 HG23 0.00 -0.04 0.03 -0.04 0.95 0.91 2ojoA20 THR 21 H 0.04 0.23 -0.61 -0.55 8.28 7.38 2ojoA20 THR 21 HA 0.02 0.01 0.50 -0.75 4.39 4.17 2ojoA20 THR 21 HB 0.02 0.12 0.16 -0.04 4.32 4.58 2ojoA20 THR 21 HG23 0.00 -0.06 -0.00 -0.04 1.22 1.12 2ojoA20 GLY 22 H 0.01 0.28 -0.46 -0.55 8.43 7.72 2ojoA20 GLY 22 HA2 0.00 0.03 0.17 -0.51 4.01 3.71 2ojoA20 GLY 22 HA3 0.00 0.11 0.39 -0.51 4.01 4.00