============================================================================= 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 0.937 13.339 -3.860 -99.200 -91.000 PHE 2 1.000 3.139 13.752 4.383 -99.200 -91.000 HIS 3 0.900 -5.075 13.144 4.395 -99.200 -91.000 HIS 4 0.900 -4.773 9.385 -3.355 -99.200 -91.000 PHE 6 1.000 1.026 8.663 6.701 -99.200 -91.000 HIS 11 0.900 -4.542 -0.525 1.098 -99.200 -91.000 HIS 17 0.900 3.215 -7.548 9.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA15 PHE 1 HA 0.10 -0.01 0.21 -0.75 4.62 4.17 2ojoA15 PHE 1 HB2 0.03 -0.16 0.20 -0.04 3.15 3.18 2ojoA15 PHE 1 HB3 -0.01 0.09 0.11 -0.04 3.06 3.20 2ojoA15 PHE 1 HD2 0.03 -0.13 0.08 -0.04 7.28 7.22 2ojoA15 PHE 1 HE2 -0.02 0.03 -0.00 -0.04 7.38 7.34 2ojoA15 PHE 1 HZ -0.03 0.05 -0.01 -0.04 7.32 7.29 2ojoA15 PHE 2 H 0.15 0.25 0.11 -0.55 8.34 8.30 2ojoA15 PHE 2 HA -0.11 0.07 0.36 -0.75 4.62 4.18 2ojoA15 PHE 2 HB2 -0.07 0.04 0.16 -0.04 3.15 3.24 2ojoA15 PHE 2 HB3 -0.05 0.02 -0.02 -0.04 3.06 2.97 2ojoA15 PHE 2 HD2 -0.05 -0.01 0.08 -0.04 7.28 7.26 2ojoA15 PHE 2 HE2 -0.27 0.01 0.01 -0.04 7.38 7.10 2ojoA15 PHE 2 HZ -0.13 0.02 0.00 -0.04 7.32 7.17 2ojoA15 HIS 3 H 0.39 -0.01 -0.69 -0.55 8.41 7.56 2ojoA15 HIS 3 HA 0.34 0.14 0.48 -0.75 4.63 4.83 2ojoA15 HIS 3 HB2 0.18 -0.06 0.08 -0.04 3.26 3.43 2ojoA15 HIS 3 HB3 0.20 0.05 -0.03 -0.04 3.20 3.39 2ojoA15 HIS 3 HD2 0.11 -0.02 -0.01 -0.04 6.97 7.00 2ojoA15 HIS 3 HE1 0.03 0.03 -0.02 -0.04 7.75 7.75 2ojoA15 HIS 4 H 0.47 0.12 -0.01 -0.55 8.41 8.43 2ojoA15 HIS 4 HA 0.17 0.04 0.39 -0.75 4.63 4.47 2ojoA15 HIS 4 HB2 0.27 0.06 0.22 -0.04 3.26 3.77 2ojoA15 HIS 4 HB3 0.11 0.04 0.04 -0.04 3.20 3.35 2ojoA15 HIS 4 HD2 0.10 -0.03 -0.01 -0.04 6.97 6.99 2ojoA15 HIS 4 HE1 -0.04 0.03 0.01 -0.04 7.75 7.71 2ojoA15 ILE 5 H 0.43 0.41 -0.10 -0.55 8.25 8.44 2ojoA15 ILE 5 HA 0.12 -0.00 0.33 -0.75 4.18 3.87 2ojoA15 ILE 5 HB 0.11 0.06 0.07 -0.04 1.89 2.09 2ojoA15 ILE 5 HG12 -0.04 -0.04 0.03 -0.04 1.49 1.41 2ojoA15 ILE 5 HG13 -0.24 0.02 -0.02 -0.04 1.21 0.92 2ojoA15 ILE 5 HG23 -0.24 -0.01 -0.11 -0.04 0.93 0.53 2ojoA15 ILE 5 HD13 -0.29 -0.00 -0.26 -0.04 0.88 0.28 2ojoA15 PHE 6 H 0.28 0.30 -0.55 -0.55 8.34 7.82 2ojoA15 PHE 6 HA 0.09 -0.02 0.41 -0.75 4.62 4.34 2ojoA15 PHE 6 HB2 0.15 0.25 0.26 -0.04 3.15 3.77 2ojoA15 PHE 6 HB3 0.11 -0.04 0.03 -0.04 3.06 3.12 2ojoA15 PHE 6 HD2 0.13 0.03 0.12 -0.04 7.28 7.52 2ojoA15 PHE 6 HE2 0.03 -0.02 0.02 -0.04 7.38 7.37 2ojoA15 PHE 6 HZ 0.05 -0.01 0.01 -0.04 7.32 7.34 2ojoA15 ARG 7 H 0.26 0.57 -0.19 -0.55 8.46 8.55 2ojoA15 ARG 7 HA 0.23 0.04 0.59 -0.75 4.34 4.44 2ojoA15 ARG 7 HB2 0.04 -0.01 0.22 -0.04 1.90 2.10 2ojoA15 ARG 7 HB3 0.13 -0.05 0.06 -0.04 1.80 1.91 2ojoA15 ARG 7 HG2 0.21 -0.04 -0.03 -0.04 1.67 1.77 2ojoA15 ARG 7 HG3 0.25 0.25 0.14 -0.04 1.67 2.28 2ojoA15 ARG 7 HD2 0.22 -0.04 -0.09 -0.04 3.22 3.27 2ojoA15 ARG 7 HD3 0.11 -0.03 -0.01 -0.04 3.22 3.25 2ojoA15 ALA 8 H 0.06 0.52 0.09 -0.55 8.40 8.53 2ojoA15 ALA 8 HA -0.01 -0.01 0.36 -0.75 4.34 3.92 2ojoA15 ALA 8 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2ojoA15 ILE 9 H 0.09 0.43 -0.44 -0.55 8.25 7.78 2ojoA15 ILE 9 HA 0.05 0.04 0.51 -0.75 4.18 4.02 2ojoA15 ILE 9 HB 0.07 0.11 0.14 -0.04 1.89 2.17 2ojoA15 ILE 9 HG12 -0.00 -0.03 -0.01 -0.04 1.49 1.41 2ojoA15 ILE 9 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.13 2ojoA15 ILE 9 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.80 2ojoA15 ILE 9 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.68 2ojoA15 VAL 10 H 0.17 0.44 -0.01 -0.55 8.24 8.29 2ojoA15 VAL 10 HA 0.09 -0.03 0.40 -0.75 4.13 3.84 2ojoA15 VAL 10 HB 0.16 0.10 0.35 -0.04 2.12 2.69 2ojoA15 VAL 10 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.82 2ojoA15 VAL 10 HG23 0.20 -0.02 0.16 -0.04 0.95 1.25 2ojoA15 HIS 11 H 0.23 0.64 -0.25 -0.55 8.41 8.48 2ojoA15 HIS 11 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 2ojoA15 HIS 11 HB2 0.02 0.23 0.12 -0.04 3.26 3.59 2ojoA15 HIS 11 HB3 0.01 -0.02 0.03 -0.04 3.20 3.19 2ojoA15 HIS 11 HD2 0.03 0.05 0.02 -0.04 6.97 7.02 2ojoA15 HIS 11 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 2ojoA15 VAL 12 H 0.14 0.38 0.01 -0.55 8.24 8.22 2ojoA15 VAL 12 HA 0.06 -0.05 0.37 -0.75 4.13 3.76 2ojoA15 VAL 12 HB 0.05 -0.00 0.20 -0.04 2.12 2.32 2ojoA15 VAL 12 HG13 0.05 0.03 0.18 -0.04 0.97 1.19 2ojoA15 VAL 12 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 2ojoA15 ALA 13 H 0.06 0.54 -0.60 -0.55 8.40 7.86 2ojoA15 ALA 13 HA 0.04 -0.01 0.49 -0.75 4.34 4.11 2ojoA15 ALA 13 HB3 0.04 0.06 0.09 -0.04 1.41 1.56 2ojoA15 LYS 14 H 0.04 0.86 0.27 -0.55 8.42 9.03 2ojoA15 LYS 14 HA 0.09 -0.03 0.38 -0.75 4.32 4.02 2ojoA15 LYS 14 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 2ojoA15 LYS 14 HB3 -0.06 0.10 0.25 -0.04 1.79 2.03 2ojoA15 LYS 14 HG2 -0.04 -0.01 -0.34 -0.04 1.46 1.03 2ojoA15 LYS 14 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 2ojoA15 LYS 14 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 2ojoA15 LYS 14 HD3 -0.13 0.00 -0.02 -0.04 1.68 1.49 2ojoA15 LYS 14 HE2 -0.22 0.01 -0.03 -0.04 2.99 2.71 2ojoA15 LYS 14 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.79 2ojoA15 THR 15 H 0.03 0.83 -0.17 -0.55 8.28 8.42 2ojoA15 THR 15 HA 0.02 -0.00 0.39 -0.75 4.39 4.05 2ojoA15 THR 15 HB 0.05 0.00 0.11 -0.04 4.32 4.45 2ojoA15 THR 15 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.17 2ojoA15 ILE 16 H 0.05 0.54 0.02 -0.55 8.25 8.31 2ojoA15 ILE 16 HA 0.04 -0.04 0.41 -0.75 4.18 3.83 2ojoA15 ILE 16 HB 0.05 0.17 0.29 -0.04 1.89 2.36 2ojoA15 ILE 16 HG12 0.03 -0.08 0.11 -0.04 1.49 1.50 2ojoA15 ILE 16 HG13 0.04 -0.07 0.22 -0.04 1.21 1.36 2ojoA15 ILE 16 HG23 0.03 -0.03 -0.01 -0.04 0.93 0.88 2ojoA15 ILE 16 HD13 0.03 -0.07 0.06 -0.04 0.88 0.85 2ojoA15 HIS 17 H 0.14 0.69 -0.35 -0.55 8.41 8.35 2ojoA15 HIS 17 HA 0.00 -0.02 0.44 -0.75 4.63 4.30 2ojoA15 HIS 17 HB2 0.00 0.01 0.07 -0.04 3.26 3.30 2ojoA15 HIS 17 HB3 -0.00 0.14 0.12 -0.04 3.20 3.42 2ojoA15 HIS 17 HD2 0.00 -0.02 0.11 -0.04 6.97 7.03 2ojoA15 HIS 17 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.67 2ojoA15 ARG 18 H 0.05 0.43 -0.18 -0.55 8.46 8.21 2ojoA15 ARG 18 HA -0.10 0.02 0.59 -0.75 4.34 4.09 2ojoA15 ARG 18 HB2 -0.03 0.18 0.16 -0.04 1.90 2.17 2ojoA15 ARG 18 HB3 -0.01 -0.05 0.22 -0.04 1.80 1.92 2ojoA15 ARG 18 HG2 -0.06 -0.01 0.07 -0.04 1.67 1.64 2ojoA15 ARG 18 HG3 -0.04 -0.05 -0.00 -0.04 1.67 1.54 2ojoA15 ARG 18 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.07 2ojoA15 ARG 18 HD3 -0.02 -0.02 -0.16 -0.04 3.22 2.98 2ojoA15 LEU 19 H 0.02 1.07 0.18 -0.55 8.37 9.10 2ojoA15 LEU 19 HA 0.01 0.01 0.46 -0.75 4.35 4.07 2ojoA15 LEU 19 HB2 0.02 -0.06 0.04 -0.04 1.64 1.60 2ojoA15 LEU 19 HB3 0.03 0.05 0.08 -0.04 1.64 1.76 2ojoA15 LEU 19 HG 0.02 0.04 -0.20 -0.04 1.64 1.46 2ojoA15 LEU 19 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2ojoA15 LEU 19 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 2ojoA15 VAL 20 H 0.04 0.64 -0.18 -0.55 8.24 8.20 2ojoA15 VAL 20 HA 0.03 -0.00 0.45 -0.75 4.13 3.85 2ojoA15 VAL 20 HB 0.11 0.10 0.25 -0.04 2.12 2.54 2ojoA15 VAL 20 HG13 0.07 -0.03 -0.11 -0.04 0.97 0.86 2ojoA15 VAL 20 HG23 0.04 -0.10 0.01 -0.04 0.95 0.87 2ojoA15 THR 21 H 0.01 0.32 -0.38 -0.55 8.28 7.68 2ojoA15 THR 21 HA 0.01 0.03 0.51 -0.75 4.39 4.19 2ojoA15 THR 21 HB -0.08 0.12 0.19 -0.04 4.32 4.51 2ojoA15 THR 21 HG23 -0.09 0.03 0.07 -0.04 1.22 1.19 2ojoA15 GLY 22 H -0.01 0.20 -0.58 -0.55 8.43 7.50 2ojoA15 GLY 22 HA2 -0.01 0.09 0.49 -0.51 4.01 4.07 2ojoA15 GLY 22 HA3 -0.01 0.00 0.17 -0.51 4.01 3.67