============================================================================= 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 -2.394 14.697 -5.681 -99.200 -91.000 PHE 2 1.000 1.757 15.196 3.550 -99.200 -91.000 HIS 3 0.900 -5.290 12.456 3.752 -99.200 -91.000 HIS 4 0.900 -2.992 7.821 -3.889 -99.200 -91.000 PHE 6 1.000 1.115 10.051 6.475 -99.200 -91.000 HIS 11 0.900 -3.688 0.089 1.791 -99.200 -91.000 HIS 17 0.900 5.281 -7.550 7.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA3 PHE 1 HA -0.02 -0.02 0.20 -0.75 4.62 4.03 2ojoA3 PHE 1 HB2 0.07 0.03 -0.01 -0.04 3.15 3.19 2ojoA3 PHE 1 HB3 0.03 -0.01 0.05 -0.04 3.06 3.08 2ojoA3 PHE 1 HD2 -0.09 -0.02 0.04 -0.04 7.28 7.17 2ojoA3 PHE 1 HE2 -0.06 0.03 0.02 -0.04 7.38 7.33 2ojoA3 PHE 1 HZ -0.03 0.03 0.02 -0.04 7.32 7.29 2ojoA3 PHE 2 H 0.26 0.34 0.10 -0.55 8.34 8.48 2ojoA3 PHE 2 HA 0.19 0.03 0.36 -0.75 4.62 4.45 2ojoA3 PHE 2 HB2 -0.02 0.05 0.18 -0.04 3.15 3.33 2ojoA3 PHE 2 HB3 0.02 0.02 -0.01 -0.04 3.06 3.05 2ojoA3 PHE 2 HD2 0.13 -0.00 0.01 -0.04 7.28 7.37 2ojoA3 PHE 2 HE2 0.15 0.01 0.01 -0.04 7.38 7.51 2ojoA3 PHE 2 HZ 0.12 0.02 0.01 -0.04 7.32 7.42 2ojoA3 HIS 3 H 0.12 0.12 -0.34 -0.55 8.41 7.76 2ojoA3 HIS 3 HA 0.17 0.07 0.35 -0.75 4.63 4.46 2ojoA3 HIS 3 HB2 0.13 -0.03 0.05 -0.04 3.26 3.36 2ojoA3 HIS 3 HB3 0.12 0.05 -0.05 -0.04 3.20 3.27 2ojoA3 HIS 3 HD2 0.02 0.02 -0.00 -0.04 6.97 6.97 2ojoA3 HIS 3 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.70 2ojoA3 HIS 4 H 0.38 0.11 -0.21 -0.55 8.41 8.15 2ojoA3 HIS 4 HA 0.09 0.01 0.33 -0.75 4.63 4.31 2ojoA3 HIS 4 HB2 0.20 0.12 0.21 -0.04 3.26 3.75 2ojoA3 HIS 4 HB3 0.10 -0.00 0.07 -0.04 3.20 3.32 2ojoA3 HIS 4 HD2 0.09 -0.03 0.02 -0.04 6.97 7.01 2ojoA3 HIS 4 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 2ojoA3 ILE 5 H 0.20 0.35 -0.14 -0.55 8.25 8.11 2ojoA3 ILE 5 HA -0.03 -0.03 0.36 -0.75 4.18 3.72 2ojoA3 ILE 5 HB -0.15 0.11 0.17 -0.04 1.89 1.98 2ojoA3 ILE 5 HG12 -0.05 -0.01 0.03 -0.04 1.49 1.43 2ojoA3 ILE 5 HG13 0.07 -0.07 0.08 -0.04 1.21 1.25 2ojoA3 ILE 5 HG23 -0.26 -0.01 -0.05 -0.04 0.93 0.57 2ojoA3 ILE 5 HD13 0.04 0.08 -0.05 -0.04 0.88 0.90 2ojoA3 PHE 6 H 0.15 0.37 -0.07 -0.55 8.34 8.24 2ojoA3 PHE 6 HA -0.03 -0.07 0.35 -0.75 4.62 4.12 2ojoA3 PHE 6 HB2 0.04 0.18 0.18 -0.04 3.15 3.51 2ojoA3 PHE 6 HB3 0.01 -0.04 0.02 -0.04 3.06 3.02 2ojoA3 PHE 6 HD2 -0.07 0.19 0.08 -0.04 7.28 7.44 2ojoA3 PHE 6 HE2 -0.25 -0.02 0.01 -0.04 7.38 7.08 2ojoA3 PHE 6 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 2ojoA3 ARG 7 H 0.13 0.51 -0.68 -0.55 8.46 7.87 2ojoA3 ARG 7 HA 0.19 -0.02 0.52 -0.75 4.34 4.28 2ojoA3 ARG 7 HB2 -0.14 0.02 0.29 -0.04 1.90 2.03 2ojoA3 ARG 7 HB3 -0.16 -0.09 0.05 -0.04 1.80 1.57 2ojoA3 ARG 7 HG2 0.14 -0.04 -0.06 -0.04 1.67 1.67 2ojoA3 ARG 7 HG3 0.11 -0.12 -0.27 -0.04 1.67 1.34 2ojoA3 ARG 7 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 2ojoA3 ARG 7 HD3 0.06 -0.02 -0.08 -0.04 3.22 3.13 2ojoA3 ALA 8 H -0.11 0.48 0.18 -0.55 8.40 8.40 2ojoA3 ALA 8 HA -0.10 -0.03 0.35 -0.75 4.34 3.81 2ojoA3 ALA 8 HB3 -0.08 0.02 0.12 -0.04 1.41 1.42 2ojoA3 ILE 9 H -0.04 0.37 -0.10 -0.55 8.25 7.93 2ojoA3 ILE 9 HA -0.03 -0.03 0.34 -0.75 4.18 3.70 2ojoA3 ILE 9 HB -0.08 0.12 0.06 -0.04 1.89 1.95 2ojoA3 ILE 9 HG12 -0.13 -0.01 -0.00 -0.04 1.49 1.31 2ojoA3 ILE 9 HG13 -0.07 -0.03 0.04 -0.04 1.21 1.12 2ojoA3 ILE 9 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.76 2ojoA3 ILE 9 HD13 -0.11 0.03 -0.01 -0.04 0.88 0.76 2ojoA3 VAL 10 H 0.04 0.28 -0.06 -0.55 8.24 7.95 2ojoA3 VAL 10 HA 0.04 -0.06 0.35 -0.75 4.13 3.71 2ojoA3 VAL 10 HB 0.13 0.18 0.29 -0.04 2.12 2.67 2ojoA3 VAL 10 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.86 2ojoA3 VAL 10 HG23 0.10 0.05 0.15 -0.04 0.95 1.20 2ojoA3 HIS 11 H 0.23 0.77 -0.07 -0.55 8.41 8.79 2ojoA3 HIS 11 HA -0.00 -0.09 0.38 -0.75 4.63 4.17 2ojoA3 HIS 11 HB2 -0.03 0.32 0.15 -0.04 3.26 3.67 2ojoA3 HIS 11 HB3 -0.02 -0.10 0.02 -0.04 3.20 3.05 2ojoA3 HIS 11 HD2 0.00 0.08 0.09 -0.04 6.97 7.09 2ojoA3 HIS 11 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2ojoA3 VAL 12 H 0.08 0.83 -0.04 -0.55 8.24 8.56 2ojoA3 VAL 12 HA 0.00 -0.12 0.45 -0.75 4.13 3.71 2ojoA3 VAL 12 HB -0.01 0.01 0.30 -0.04 2.12 2.37 2ojoA3 VAL 12 HG13 -0.04 -0.03 -0.01 -0.04 0.97 0.85 2ojoA3 VAL 12 HG23 -0.00 -0.05 0.03 -0.04 0.95 0.89 2ojoA3 ALA 13 H -0.00 0.38 0.09 -0.55 8.40 8.32 2ojoA3 ALA 13 HA -0.07 -0.05 0.34 -0.75 4.34 3.80 2ojoA3 ALA 13 HB3 0.05 0.01 0.08 -0.04 1.41 1.52 2ojoA3 LYS 14 H 0.01 0.62 -0.52 -0.55 8.42 7.98 2ojoA3 LYS 14 HA 0.06 0.03 0.55 -0.75 4.32 4.20 2ojoA3 LYS 14 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 2ojoA3 LYS 14 HB3 -0.07 0.05 0.20 -0.04 1.79 1.93 2ojoA3 LYS 14 HG2 -0.06 -0.02 -0.12 -0.04 1.46 1.21 2ojoA3 LYS 14 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 2ojoA3 LYS 14 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 2ojoA3 LYS 14 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 2ojoA3 LYS 14 HE2 -0.23 0.01 -0.05 -0.04 2.99 2.68 2ojoA3 LYS 14 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.76 2ojoA3 THR 15 H -0.02 1.00 0.36 -0.55 8.28 9.08 2ojoA3 THR 15 HA -0.00 -0.01 0.48 -0.75 4.39 4.10 2ojoA3 THR 15 HB 0.01 -0.08 0.21 -0.04 4.32 4.42 2ojoA3 THR 15 HG23 0.01 -0.03 0.02 -0.04 1.22 1.19 2ojoA3 ILE 16 H -0.03 0.49 0.18 -0.55 8.25 8.34 2ojoA3 ILE 16 HA -0.05 -0.04 0.37 -0.75 4.18 3.71 2ojoA3 ILE 16 HB -0.23 0.11 -0.07 -0.04 1.89 1.67 2ojoA3 ILE 16 HG12 -0.05 0.07 0.18 -0.04 1.49 1.65 2ojoA3 ILE 16 HG13 -0.08 -0.04 -0.02 -0.04 1.21 1.03 2ojoA3 ILE 16 HG23 -0.15 -0.02 -0.05 -0.04 0.93 0.67 2ojoA3 ILE 16 HD13 -0.03 -0.03 0.03 -0.04 0.88 0.81 2ojoA3 HIS 17 H -0.04 0.35 -0.60 -0.55 8.41 7.57 2ojoA3 HIS 17 HA -0.01 -0.02 0.46 -0.75 4.63 4.31 2ojoA3 HIS 17 HB2 -0.01 0.38 0.28 -0.04 3.26 3.87 2ojoA3 HIS 17 HB3 -0.01 -0.09 0.08 -0.04 3.20 3.14 2ojoA3 HIS 17 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.94 2ojoA3 HIS 17 HE1 -0.00 -0.07 0.02 -0.04 7.75 7.65 2ojoA3 ARG 18 H 0.05 0.37 -0.17 -0.55 8.46 8.16 2ojoA3 ARG 18 HA 0.03 0.05 0.59 -0.75 4.34 4.26 2ojoA3 ARG 18 HB2 0.01 -0.00 0.10 -0.04 1.90 1.97 2ojoA3 ARG 18 HB3 0.01 -0.04 0.38 -0.04 1.80 2.11 2ojoA3 ARG 18 HG2 0.01 -0.01 -0.28 -0.04 1.67 1.35 2ojoA3 ARG 18 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 2ojoA3 ARG 18 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 2ojoA3 ARG 18 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2ojoA3 LEU 19 H 0.01 1.04 0.16 -0.55 8.37 9.03 2ojoA3 LEU 19 HA 0.01 0.02 0.46 -0.75 4.35 4.08 2ojoA3 LEU 19 HB2 -0.00 0.05 0.04 -0.04 1.64 1.69 2ojoA3 LEU 19 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.60 2ojoA3 LEU 19 HG 0.00 -0.04 -0.01 -0.04 1.64 1.54 2ojoA3 LEU 19 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2ojoA3 LEU 19 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 2ojoA3 VAL 20 H 0.01 0.62 -0.08 -0.55 8.24 8.25 2ojoA3 VAL 20 HA 0.01 -0.03 0.38 -0.75 4.13 3.74 2ojoA3 VAL 20 HB 0.06 0.15 0.23 -0.04 2.12 2.52 2ojoA3 VAL 20 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.87 2ojoA3 VAL 20 HG23 -0.02 -0.04 0.04 -0.04 0.95 0.89 2ojoA3 THR 21 H 0.04 0.21 -0.66 -0.55 8.28 7.32 2ojoA3 THR 21 HA 0.02 -0.03 0.52 -0.75 4.39 4.15 2ojoA3 THR 21 HB 0.03 0.15 0.21 -0.04 4.32 4.66 2ojoA3 THR 21 HG23 0.01 -0.04 -0.03 -0.04 1.22 1.12 2ojoA3 GLY 22 H 0.02 0.29 -0.32 -0.55 8.43 7.87 2ojoA3 GLY 22 HA2 0.01 0.03 0.18 -0.51 4.01 3.72 2ojoA3 GLY 22 HA3 0.01 0.13 0.53 -0.51 4.01 4.17