============================================================================= 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 2.226 16.550 6.793 -99.200 -91.000 PHE 2 1.000 -5.934 12.809 2.845 -99.200 -91.000 HIS 3 0.900 1.754 13.312 -1.872 -99.200 -91.000 HIS 4 0.900 5.194 11.118 5.517 -99.200 -91.000 PHE 6 1.000 -3.392 7.121 -2.468 -99.200 -91.000 HIS 11 0.900 4.351 1.733 1.082 -99.200 -91.000 HIS 17 0.900 -2.950 -7.941 -0.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA4 PHE 1 HA 0.00 -0.01 0.18 -0.75 4.62 4.04 2ojmA4 PHE 1 HB2 -0.10 0.05 0.02 -0.04 3.15 3.08 2ojmA4 PHE 1 HB3 -0.06 -0.02 0.04 -0.04 3.06 2.97 2ojmA4 PHE 1 HD2 -0.10 -0.05 0.05 -0.04 7.28 7.14 2ojmA4 PHE 1 HE2 -0.16 0.03 0.02 -0.04 7.38 7.23 2ojmA4 PHE 1 HZ -0.09 0.03 0.01 -0.04 7.32 7.23 2ojmA4 PHE 2 H 0.21 0.37 0.11 -0.55 8.34 8.48 2ojmA4 PHE 2 HA 0.19 0.06 0.38 -0.75 4.62 4.49 2ojmA4 PHE 2 HB2 0.11 0.04 0.17 -0.04 3.15 3.43 2ojmA4 PHE 2 HB3 0.21 -0.01 0.03 -0.04 3.06 3.25 2ojmA4 PHE 2 HD2 0.12 -0.03 0.08 -0.04 7.28 7.41 2ojmA4 PHE 2 HE2 0.07 0.02 0.01 -0.04 7.38 7.45 2ojmA4 PHE 2 HZ 0.06 0.03 0.01 -0.04 7.32 7.37 2ojmA4 HIS 3 H 0.35 0.14 -0.47 -0.55 8.41 7.89 2ojmA4 HIS 3 HA 0.16 0.05 0.37 -0.75 4.63 4.46 2ojmA4 HIS 3 HB2 0.11 -0.01 0.05 -0.04 3.26 3.38 2ojmA4 HIS 3 HB3 0.16 0.07 -0.05 -0.04 3.20 3.34 2ojmA4 HIS 3 HD2 0.03 0.03 -0.00 -0.04 6.97 6.98 2ojmA4 HIS 3 HE1 -0.06 0.02 -0.00 -0.04 7.75 7.67 2ojmA4 HIS 4 H 0.45 0.36 -0.16 -0.55 8.41 8.51 2ojmA4 HIS 4 HA 0.09 0.06 0.42 -0.75 4.63 4.45 2ojmA4 HIS 4 HB2 0.28 0.07 0.15 -0.04 3.26 3.73 2ojmA4 HIS 4 HB3 0.06 0.02 0.00 -0.04 3.20 3.24 2ojmA4 HIS 4 HD2 -0.02 0.01 0.03 -0.04 6.97 6.95 2ojmA4 HIS 4 HE1 0.07 0.01 -0.00 -0.04 7.75 7.78 2ojmA4 ILE 5 H 0.27 0.36 -0.73 -0.55 8.25 7.60 2ojmA4 ILE 5 HA 0.07 0.17 0.84 -0.75 4.18 4.50 2ojmA4 ILE 5 HB 0.29 0.05 0.28 -0.04 1.89 2.46 2ojmA4 ILE 5 HG12 0.14 0.21 -0.10 -0.04 1.49 1.71 2ojmA4 ILE 5 HG13 -0.09 -0.00 -0.12 -0.04 1.21 0.96 2ojmA4 ILE 5 HG23 0.09 -0.01 -0.02 -0.04 0.93 0.95 2ojmA4 ILE 5 HD13 0.04 0.04 -0.29 -0.04 0.88 0.63 2ojmA4 PHE 6 H 0.40 1.03 0.32 -0.55 8.34 9.54 2ojmA4 PHE 6 HA 0.09 0.01 0.40 -0.75 4.62 4.37 2ojmA4 PHE 6 HB2 0.15 0.06 0.13 -0.04 3.15 3.45 2ojmA4 PHE 6 HB3 0.02 0.05 0.05 -0.04 3.06 3.15 2ojmA4 PHE 6 HD2 0.04 -0.00 -0.00 -0.04 7.28 7.27 2ojmA4 PHE 6 HE2 -0.01 0.01 0.01 -0.04 7.38 7.36 2ojmA4 PHE 6 HZ -0.00 0.02 0.01 -0.04 7.32 7.31 2ojmA4 ARG 7 H 0.14 0.29 -0.60 -0.55 8.46 7.73 2ojmA4 ARG 7 HA 0.08 0.08 0.59 -0.75 4.34 4.33 2ojmA4 ARG 7 HB2 -0.13 -0.03 0.06 -0.04 1.90 1.76 2ojmA4 ARG 7 HB3 -0.02 0.20 0.11 -0.04 1.80 2.06 2ojmA4 ARG 7 HG2 -0.18 0.04 -0.07 -0.04 1.67 1.43 2ojmA4 ARG 7 HG3 -0.38 -0.01 -0.45 -0.04 1.67 0.79 2ojmA4 ARG 7 HD2 -0.32 -0.01 -0.05 -0.04 3.22 2.80 2ojmA4 ARG 7 HD3 -0.18 -0.02 -0.03 -0.04 3.22 2.95 2ojmA4 GLY 8 H -0.02 -0.00 -0.44 -0.55 8.43 7.43 2ojmA4 GLY 8 HA2 -0.12 0.03 0.54 -0.51 4.01 3.95 2ojmA4 GLY 8 HA3 -0.04 0.09 0.44 -0.51 4.01 3.99 2ojmA4 ILE 9 H -0.02 1.10 0.01 -0.55 8.25 8.79 2ojmA4 ILE 9 HA -0.02 0.09 0.57 -0.75 4.18 4.06 2ojmA4 ILE 9 HB -0.13 0.02 0.05 -0.04 1.89 1.79 2ojmA4 ILE 9 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.41 2ojmA4 ILE 9 HG13 -0.00 -0.04 -0.09 -0.04 1.21 1.04 2ojmA4 ILE 9 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.69 2ojmA4 ILE 9 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.70 2ojmA4 VAL 10 H -0.05 0.45 -0.11 -0.55 8.24 7.98 2ojmA4 VAL 10 HA -0.08 0.02 0.39 -0.75 4.13 3.70 2ojmA4 VAL 10 HB 0.15 0.11 0.32 -0.04 2.12 2.66 2ojmA4 VAL 10 HG13 0.05 -0.03 -0.03 -0.04 0.97 0.92 2ojmA4 VAL 10 HG23 -0.14 -0.07 0.12 -0.04 0.95 0.82 2ojmA4 HIS 11 H 0.22 0.33 -0.49 -0.55 8.41 7.93 2ojmA4 HIS 11 HA -0.05 0.05 0.54 -0.75 4.63 4.42 2ojmA4 HIS 11 HB2 -0.03 0.15 0.18 -0.04 3.26 3.53 2ojmA4 HIS 11 HB3 -0.03 -0.05 0.03 -0.04 3.20 3.11 2ojmA4 HIS 11 HD2 -0.03 -0.02 0.02 -0.04 6.97 6.89 2ojmA4 HIS 11 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.67 2ojmA4 VAL 12 H 0.07 0.41 -0.08 -0.55 8.24 8.09 2ojmA4 VAL 12 HA 0.02 -0.01 0.35 -0.75 4.13 3.74 2ojmA4 VAL 12 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 2ojmA4 VAL 12 HG13 0.01 -0.02 0.16 -0.04 0.97 1.07 2ojmA4 VAL 12 HG23 -0.01 -0.01 0.16 -0.04 0.95 1.05 2ojmA4 GLY 13 H -0.03 0.33 -0.77 -0.55 8.43 7.42 2ojmA4 GLY 13 HA2 -0.02 0.06 0.52 -0.51 4.01 4.06 2ojmA4 GLY 13 HA3 -0.08 0.06 0.26 -0.51 4.01 3.74 2ojmA4 LYS 14 H -0.10 0.41 -0.12 -0.55 8.42 8.06 2ojmA4 LYS 14 HA -0.37 0.06 0.68 -0.75 4.32 3.94 2ojmA4 LYS 14 HB2 -0.18 0.18 0.25 -0.04 1.87 2.07 2ojmA4 LYS 14 HB3 -0.15 -0.00 0.20 -0.04 1.79 1.80 2ojmA4 LYS 14 HG2 -0.18 -0.04 0.12 -0.04 1.46 1.32 2ojmA4 LYS 14 HG3 -0.15 0.01 0.05 -0.04 1.46 1.32 2ojmA4 LYS 14 HD2 -0.09 -0.00 -0.02 -0.04 1.69 1.53 2ojmA4 LYS 14 HD3 -0.12 0.02 -0.08 -0.04 1.68 1.46 2ojmA4 LYS 14 HE2 -0.04 -0.03 -0.38 -0.04 2.99 2.49 2ojmA4 LYS 14 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 2ojmA4 THR 15 H -0.05 0.78 0.12 -0.55 8.28 8.58 2ojmA4 THR 15 HA -0.01 0.01 0.35 -0.75 4.39 3.98 2ojmA4 THR 15 HB 0.01 0.08 -0.02 -0.04 4.32 4.35 2ojmA4 THR 15 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 2ojmA4 ILE 16 H 0.00 0.13 -1.10 -0.55 8.25 6.73 2ojmA4 ILE 16 HA 0.04 0.09 0.55 -0.75 4.18 4.11 2ojmA4 ILE 16 HB 0.06 0.15 0.08 -0.04 1.89 2.15 2ojmA4 ILE 16 HG12 0.03 0.00 0.02 -0.04 1.49 1.50 2ojmA4 ILE 16 HG13 0.03 -0.05 -0.01 -0.04 1.21 1.14 2ojmA4 ILE 16 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.84 2ojmA4 ILE 16 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.68 2ojmA4 HIS 17 H 0.19 0.37 0.01 -0.55 8.41 8.44 2ojmA4 HIS 17 HA -0.01 0.02 0.38 -0.75 4.63 4.27 2ojmA4 HIS 17 HB2 -0.02 0.14 0.27 -0.04 3.26 3.62 2ojmA4 HIS 17 HB3 -0.01 -0.03 0.05 -0.04 3.20 3.17 2ojmA4 HIS 17 HD2 -0.01 -0.05 0.12 -0.04 6.97 6.99 2ojmA4 HIS 17 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 2ojmA4 ARG 18 H 0.09 0.36 -0.34 -0.55 8.46 8.01 2ojmA4 ARG 18 HA 0.03 0.06 0.46 -0.75 4.34 4.13 2ojmA4 ARG 18 HB2 0.03 0.01 0.06 -0.04 1.90 1.96 2ojmA4 ARG 18 HB3 0.02 0.07 0.02 -0.04 1.80 1.88 2ojmA4 ARG 18 HG2 0.01 0.00 0.01 -0.04 1.67 1.66 2ojmA4 ARG 18 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 2ojmA4 ARG 18 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 2ojmA4 ARG 18 HD3 0.01 0.04 -0.09 -0.04 3.22 3.14 2ojmA4 LEU 19 H 0.03 0.28 -0.22 -0.55 8.37 7.91 2ojmA4 LEU 19 HA 0.01 -0.01 0.41 -0.75 4.35 4.00 2ojmA4 LEU 19 HB2 0.03 0.14 0.40 -0.04 1.64 2.16 2ojmA4 LEU 19 HB3 0.02 -0.07 0.08 -0.04 1.64 1.63 2ojmA4 LEU 19 HG 0.01 -0.05 0.07 -0.04 1.64 1.63 2ojmA4 LEU 19 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 2ojmA4 LEU 19 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 2ojmA4 VAL 20 H 0.03 0.36 -0.74 -0.55 8.24 7.34 2ojmA4 VAL 20 HA 0.00 0.13 0.83 -0.75 4.13 4.34 2ojmA4 VAL 20 HB 0.02 0.12 -0.10 -0.04 2.12 2.12 2ojmA4 VAL 20 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.79 2ojmA4 VAL 20 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.85 2ojmA4 THR 21 H 0.00 0.92 0.22 -0.55 8.28 8.87 2ojmA4 THR 21 HA -0.02 -0.02 0.43 -0.75 4.39 4.02 2ojmA4 THR 21 HB 0.01 0.01 0.17 -0.04 4.32 4.47 2ojmA4 THR 21 HG23 -0.01 -0.04 0.06 -0.04 1.22 1.19 2ojmA4 GLY 22 H 0.00 0.16 -0.98 -0.55 8.43 7.06 2ojmA4 GLY 22 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 2ojmA4 GLY 22 HA3 0.00 0.04 0.09 -0.51 4.01 3.62