============================================================================= 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 1.195 14.344 -3.429 -99.200 -91.000 PHE 2 1.000 2.008 15.645 2.731 -99.200 -91.000 HIS 3 0.900 -5.899 11.248 4.501 -99.200 -91.000 HIS 4 0.900 -4.299 8.880 -3.228 -99.200 -91.000 PHE 6 1.000 -0.328 7.830 7.494 -99.200 -91.000 HIS 11 0.900 -3.966 -0.821 0.930 -99.200 -91.000 HIS 17 0.900 3.942 -8.190 8.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA18 PHE 1 HA -0.10 0.03 0.23 -0.75 4.62 4.03 2ojoA18 PHE 1 HB2 -0.02 0.06 0.08 -0.04 3.15 3.23 2ojoA18 PHE 1 HB3 0.08 -0.08 0.12 -0.04 3.06 3.14 2ojoA18 PHE 1 HD2 -0.18 -0.01 -0.07 -0.04 7.28 6.97 2ojoA18 PHE 1 HE2 -0.22 0.03 -0.03 -0.04 7.38 7.12 2ojoA18 PHE 1 HZ -0.12 0.04 -0.02 -0.04 7.32 7.17 2ojoA18 PHE 2 H 0.52 0.25 0.13 -0.55 8.34 8.69 2ojoA18 PHE 2 HA 0.03 0.07 0.44 -0.75 4.62 4.41 2ojoA18 PHE 2 HB2 0.14 0.03 0.19 -0.04 3.15 3.47 2ojoA18 PHE 2 HB3 0.03 0.04 -0.01 -0.04 3.06 3.08 2ojoA18 PHE 2 HD2 0.07 -0.01 0.05 -0.04 7.28 7.35 2ojoA18 PHE 2 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2ojoA18 PHE 2 HZ 0.04 0.02 0.01 -0.04 7.32 7.34 2ojoA18 HIS 3 H 0.36 0.20 -0.19 -0.55 8.41 8.24 2ojoA18 HIS 3 HA 0.25 0.09 0.41 -0.75 4.63 4.62 2ojoA18 HIS 3 HB2 0.18 0.02 0.09 -0.04 3.26 3.52 2ojoA18 HIS 3 HB3 0.15 0.05 -0.08 -0.04 3.20 3.28 2ojoA18 HIS 3 HD2 0.05 -0.02 0.05 -0.04 6.97 7.00 2ojoA18 HIS 3 HE1 0.06 0.02 0.00 -0.04 7.75 7.79 2ojoA18 HIS 4 H 0.25 0.28 -0.50 -0.55 8.41 7.90 2ojoA18 HIS 4 HA -0.00 0.04 0.49 -0.75 4.63 4.40 2ojoA18 HIS 4 HB2 -0.21 0.29 0.18 -0.04 3.26 3.49 2ojoA18 HIS 4 HB3 -0.17 -0.02 0.01 -0.04 3.20 2.98 2ojoA18 HIS 4 HD2 0.04 -0.05 -0.07 -0.04 6.97 6.84 2ojoA18 HIS 4 HE1 -0.02 0.01 0.01 -0.04 7.75 7.71 2ojoA18 ILE 5 H -0.07 0.38 -0.17 -0.55 8.25 7.83 2ojoA18 ILE 5 HA -0.10 0.02 0.42 -0.75 4.18 3.76 2ojoA18 ILE 5 HB -0.19 -0.01 0.09 -0.04 1.89 1.74 2ojoA18 ILE 5 HG12 -0.16 -0.05 0.09 -0.04 1.49 1.33 2ojoA18 ILE 5 HG13 -0.07 0.07 0.11 -0.04 1.21 1.28 2ojoA18 ILE 5 HG23 -0.44 0.01 0.11 -0.04 0.93 0.57 2ojoA18 ILE 5 HD13 -0.25 -0.03 -0.22 -0.04 0.88 0.34 2ojoA18 PHE 6 H 0.14 0.28 -0.43 -0.55 8.34 7.77 2ojoA18 PHE 6 HA -0.01 0.05 0.41 -0.75 4.62 4.33 2ojoA18 PHE 6 HB2 -0.01 0.06 0.15 -0.04 3.15 3.31 2ojoA18 PHE 6 HB3 0.02 0.04 -0.00 -0.04 3.06 3.08 2ojoA18 PHE 6 HD2 -0.06 -0.02 0.09 -0.04 7.28 7.25 2ojoA18 PHE 6 HE2 -0.02 -0.00 0.01 -0.04 7.38 7.33 2ojoA18 PHE 6 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 2ojoA18 ARG 7 H 0.08 0.27 -0.36 -0.55 8.46 7.90 2ojoA18 ARG 7 HA 0.01 0.08 0.63 -0.75 4.34 4.31 2ojoA18 ARG 7 HB2 -0.18 -0.00 0.26 -0.04 1.90 1.94 2ojoA18 ARG 7 HB3 -0.33 -0.01 0.07 -0.04 1.80 1.49 2ojoA18 ARG 7 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 2ojoA18 ARG 7 HG3 -0.02 0.35 0.21 -0.04 1.67 2.17 2ojoA18 ARG 7 HD2 -0.25 -0.02 0.02 -0.04 3.22 2.92 2ojoA18 ARG 7 HD3 -0.11 -0.00 -0.01 -0.04 3.22 3.06 2ojoA18 ALA 8 H -0.06 0.52 0.17 -0.55 8.40 8.49 2ojoA18 ALA 8 HA -0.01 -0.01 0.36 -0.75 4.34 3.93 2ojoA18 ALA 8 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 2ojoA18 ILE 9 H 0.03 0.31 -0.55 -0.55 8.25 7.49 2ojoA18 ILE 9 HA 0.03 0.05 0.53 -0.75 4.18 4.03 2ojoA18 ILE 9 HB 0.05 0.15 0.12 -0.04 1.89 2.17 2ojoA18 ILE 9 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 2ojoA18 ILE 9 HG13 -0.02 -0.13 0.00 -0.04 1.21 1.02 2ojoA18 ILE 9 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2ojoA18 ILE 9 HD13 -0.07 -0.07 0.03 -0.04 0.88 0.74 2ojoA18 VAL 10 H 0.12 0.29 -0.17 -0.55 8.24 7.93 2ojoA18 VAL 10 HA 0.09 0.01 0.49 -0.75 4.13 3.97 2ojoA18 VAL 10 HB 0.13 0.12 0.46 -0.04 2.12 2.79 2ojoA18 VAL 10 HG13 0.07 -0.03 -0.07 -0.04 0.97 0.90 2ojoA18 VAL 10 HG23 0.20 -0.06 0.14 -0.04 0.95 1.18 2ojoA18 HIS 11 H 0.20 0.92 0.08 -0.55 8.41 9.07 2ojoA18 HIS 11 HA 0.00 -0.02 0.40 -0.75 4.63 4.26 2ojoA18 HIS 11 HB2 -0.00 0.23 -0.02 -0.04 3.26 3.42 2ojoA18 HIS 11 HB3 -0.00 0.01 -0.05 -0.04 3.20 3.11 2ojoA18 HIS 11 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2ojoA18 HIS 11 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.69 2ojoA18 VAL 12 H 0.12 0.42 -0.19 -0.55 8.24 8.03 2ojoA18 VAL 12 HA 0.05 -0.04 0.38 -0.75 4.13 3.76 2ojoA18 VAL 12 HB 0.05 0.03 0.20 -0.04 2.12 2.35 2ojoA18 VAL 12 HG13 0.05 -0.04 0.11 -0.04 0.97 1.05 2ojoA18 VAL 12 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 2ojoA18 ALA 13 H 0.05 0.41 -0.34 -0.55 8.40 7.98 2ojoA18 ALA 13 HA 0.05 0.03 0.54 -0.75 4.34 4.21 2ojoA18 ALA 13 HB3 0.04 0.06 0.12 -0.04 1.41 1.59 2ojoA18 LYS 14 H 0.03 0.98 0.14 -0.55 8.42 9.01 2ojoA18 LYS 14 HA -0.02 0.03 0.45 -0.75 4.32 4.02 2ojoA18 LYS 14 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.88 2ojoA18 LYS 14 HB3 -0.02 0.06 0.15 -0.04 1.79 1.94 2ojoA18 LYS 14 HG2 -0.05 -0.05 -0.06 -0.04 1.46 1.26 2ojoA18 LYS 14 HG3 -0.06 -0.01 -0.35 -0.04 1.46 1.00 2ojoA18 LYS 14 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 2ojoA18 LYS 14 HD3 -0.06 0.01 0.04 -0.04 1.68 1.64 2ojoA18 LYS 14 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 2ojoA18 LYS 14 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2ojoA18 THR 15 H -0.05 0.68 0.13 -0.55 8.28 8.49 2ojoA18 THR 15 HA -0.07 0.00 0.40 -0.75 4.39 3.96 2ojoA18 THR 15 HB -0.03 -0.05 0.17 -0.04 4.32 4.38 2ojoA18 THR 15 HG23 -0.06 -0.03 -0.04 -0.04 1.22 1.05 2ojoA18 ILE 16 H 0.01 0.38 -0.04 -0.55 8.25 8.05 2ojoA18 ILE 16 HA 0.00 -0.03 0.38 -0.75 4.18 3.79 2ojoA18 ILE 16 HB 0.04 0.19 0.20 -0.04 1.89 2.28 2ojoA18 ILE 16 HG12 0.01 -0.07 0.09 -0.04 1.49 1.48 2ojoA18 ILE 16 HG13 0.01 -0.07 0.20 -0.04 1.21 1.31 2ojoA18 ILE 16 HG23 0.00 -0.03 -0.02 -0.04 0.93 0.84 2ojoA18 ILE 16 HD13 0.02 -0.05 0.10 -0.04 0.88 0.91 2ojoA18 HIS 17 H 0.12 0.40 -0.45 -0.55 8.41 7.93 2ojoA18 HIS 17 HA -0.01 -0.04 0.40 -0.75 4.63 4.24 2ojoA18 HIS 17 HB2 -0.00 0.12 0.22 -0.04 3.26 3.55 2ojoA18 HIS 17 HB3 -0.01 0.08 0.18 -0.04 3.20 3.40 2ojoA18 HIS 17 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 2ojoA18 HIS 17 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 2ojoA18 ARG 18 H 0.07 0.37 -0.46 -0.55 8.46 7.88 2ojoA18 ARG 18 HA 0.08 0.01 0.60 -0.75 4.34 4.27 2ojoA18 ARG 18 HB2 0.00 0.10 0.10 -0.04 1.90 2.07 2ojoA18 ARG 18 HB3 -0.01 -0.01 0.34 -0.04 1.80 2.07 2ojoA18 ARG 18 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 2ojoA18 ARG 18 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.53 2ojoA18 ARG 18 HD2 -0.04 -0.06 -0.03 -0.04 3.22 3.05 2ojoA18 ARG 18 HD3 -0.01 0.03 -0.30 -0.04 3.22 2.90 2ojoA18 LEU 19 H -0.00 0.83 0.19 -0.55 8.37 8.84 2ojoA18 LEU 19 HA -0.01 0.07 0.47 -0.75 4.35 4.13 2ojoA18 LEU 19 HB2 -0.01 -0.03 0.07 -0.04 1.64 1.62 2ojoA18 LEU 19 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.62 2ojoA18 LEU 19 HG -0.01 0.22 0.25 -0.04 1.64 2.06 2ojoA18 LEU 19 HD13 -0.02 -0.02 -0.25 -0.04 0.93 0.60 2ojoA18 LEU 19 HD23 -0.01 -0.04 -0.07 -0.04 0.89 0.73 2ojoA18 VAL 20 H -0.03 0.73 -0.13 -0.55 8.24 8.27 2ojoA18 VAL 20 HA -0.04 -0.01 0.44 -0.75 4.13 3.76 2ojoA18 VAL 20 HB -0.12 0.11 0.17 -0.04 2.12 2.24 2ojoA18 VAL 20 HG13 -0.12 -0.03 -0.08 -0.04 0.97 0.70 2ojoA18 VAL 20 HG23 -0.04 -0.04 0.02 -0.04 0.95 0.85 2ojoA18 THR 21 H -0.05 0.29 -0.49 -0.55 8.28 7.49 2ojoA18 THR 21 HA -0.07 -0.02 0.46 -0.75 4.39 4.00 2ojoA18 THR 21 HB 0.03 0.14 0.24 -0.04 4.32 4.70 2ojoA18 THR 21 HG23 0.03 -0.05 -0.01 -0.04 1.22 1.15 2ojoA18 GLY 22 H -0.01 0.28 -0.47 -0.55 8.43 7.68 2ojoA18 GLY 22 HA2 -0.01 0.12 0.40 -0.51 4.01 4.00 2ojoA18 GLY 22 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59