============================================================================= 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 -0.434 17.444 6.784 -99.200 -91.000 PHE 2 1.000 -5.683 15.309 2.508 -99.200 -91.000 HIS 3 0.900 1.654 10.376 -2.302 -99.200 -91.000 HIS 4 0.900 4.792 12.209 4.740 -99.200 -91.000 PHE 6 1.000 -4.689 6.845 -1.109 -99.200 -91.000 HIS 11 0.900 5.698 1.213 1.204 -99.200 -91.000 HIS 17 0.900 -2.465 -7.646 -1.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA13 PHE 1 HA -0.11 0.07 0.22 -0.75 4.62 4.04 2ojmA13 PHE 1 HB2 -0.09 0.02 0.13 -0.04 3.15 3.17 2ojmA13 PHE 1 HB3 -0.51 0.02 0.07 -0.04 3.06 2.60 2ojmA13 PHE 1 HD2 -0.13 -0.01 0.01 -0.04 7.28 7.10 2ojmA13 PHE 1 HE2 -0.07 0.03 0.01 -0.04 7.38 7.30 2ojmA13 PHE 1 HZ -0.06 0.03 0.01 -0.04 7.32 7.26 2ojmA13 PHE 2 H 0.22 0.23 0.13 -0.55 8.34 8.36 2ojmA13 PHE 2 HA 0.19 0.08 0.41 -0.75 4.62 4.55 2ojmA13 PHE 2 HB2 0.16 0.02 0.13 -0.04 3.15 3.42 2ojmA13 PHE 2 HB3 0.20 0.03 0.09 -0.04 3.06 3.34 2ojmA13 PHE 2 HD2 0.10 0.00 0.08 -0.04 7.28 7.42 2ojmA13 PHE 2 HE2 -0.00 0.02 0.02 -0.04 7.38 7.38 2ojmA13 PHE 2 HZ -0.04 0.03 0.01 -0.04 7.32 7.28 2ojmA13 HIS 3 H 0.37 0.19 -0.41 -0.55 8.41 8.02 2ojmA13 HIS 3 HA 0.26 0.12 0.66 -0.75 4.63 4.92 2ojmA13 HIS 3 HB2 0.16 0.01 0.05 -0.04 3.26 3.44 2ojmA13 HIS 3 HB3 0.15 0.08 -0.00 -0.04 3.20 3.39 2ojmA13 HIS 3 HD2 0.07 0.03 -0.04 -0.04 6.97 7.00 2ojmA13 HIS 3 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 2ojmA13 HIS 4 H 0.27 0.23 -0.16 -0.55 8.41 8.21 2ojmA13 HIS 4 HA -0.08 0.06 0.38 -0.75 4.63 4.24 2ojmA13 HIS 4 HB2 -0.05 0.08 0.17 -0.04 3.26 3.43 2ojmA13 HIS 4 HB3 -0.06 0.02 0.01 -0.04 3.20 3.13 2ojmA13 HIS 4 HD2 -0.05 -0.05 -0.05 -0.04 6.97 6.77 2ojmA13 HIS 4 HE1 -0.10 0.01 0.02 -0.04 7.75 7.63 2ojmA13 ILE 5 H 0.18 0.12 -0.86 -0.55 8.25 7.14 2ojmA13 ILE 5 HA 0.02 0.20 0.84 -0.75 4.18 4.49 2ojmA13 ILE 5 HB 0.11 0.05 0.11 -0.04 1.89 2.12 2ojmA13 ILE 5 HG12 0.12 0.25 -0.07 -0.04 1.49 1.75 2ojmA13 ILE 5 HG13 0.06 0.00 -0.06 -0.04 1.21 1.16 2ojmA13 ILE 5 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2ojmA13 ILE 5 HD13 0.05 0.05 -0.27 -0.04 0.88 0.67 2ojmA13 PHE 6 H 0.28 0.38 0.07 -0.55 8.34 8.52 2ojmA13 PHE 6 HA 0.08 0.04 0.40 -0.75 4.62 4.38 2ojmA13 PHE 6 HB2 0.20 0.23 0.37 -0.04 3.15 3.92 2ojmA13 PHE 6 HB3 0.17 0.02 0.07 -0.04 3.06 3.28 2ojmA13 PHE 6 HD2 0.13 0.03 0.10 -0.04 7.28 7.50 2ojmA13 PHE 6 HE2 0.06 0.01 0.03 -0.04 7.38 7.43 2ojmA13 PHE 6 HZ 0.05 0.01 0.02 -0.04 7.32 7.36 2ojmA13 ARG 7 H 0.09 0.37 -0.53 -0.55 8.46 7.84 2ojmA13 ARG 7 HA 0.08 0.03 0.52 -0.75 4.34 4.22 2ojmA13 ARG 7 HB2 -0.19 0.32 0.10 -0.04 1.90 2.09 2ojmA13 ARG 7 HB3 -0.20 0.01 -0.07 -0.04 1.80 1.50 2ojmA13 ARG 7 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.58 2ojmA13 ARG 7 HG3 -0.51 0.00 -0.00 -0.04 1.67 1.12 2ojmA13 ARG 7 HD2 -0.21 -0.00 -0.02 -0.04 3.22 2.96 2ojmA13 ARG 7 HD3 -0.11 -0.01 -0.01 -0.04 3.22 3.05 2ojmA13 GLY 8 H -0.01 -0.01 -0.48 -0.55 8.43 7.38 2ojmA13 GLY 8 HA2 -0.07 0.03 0.50 -0.51 4.01 3.95 2ojmA13 GLY 8 HA3 -0.04 0.06 0.40 -0.51 4.01 3.92 2ojmA13 ILE 9 H 0.02 1.09 0.00 -0.55 8.25 8.81 2ojmA13 ILE 9 HA 0.01 0.05 0.48 -0.75 4.18 3.97 2ojmA13 ILE 9 HB -0.06 0.02 0.05 -0.04 1.89 1.86 2ojmA13 ILE 9 HG12 -0.04 0.01 -0.04 -0.04 1.49 1.38 2ojmA13 ILE 9 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.04 2ojmA13 ILE 9 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2ojmA13 ILE 9 HD13 -0.13 -0.04 -0.18 -0.04 0.88 0.50 2ojmA13 VAL 10 H 0.11 0.50 -0.16 -0.55 8.24 8.13 2ojmA13 VAL 10 HA 0.09 0.01 0.39 -0.75 4.13 3.85 2ojmA13 VAL 10 HB 0.18 0.06 0.36 -0.04 2.12 2.68 2ojmA13 VAL 10 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.91 2ojmA13 VAL 10 HG23 0.27 -0.08 0.09 -0.04 0.95 1.19 2ojmA13 HIS 11 H 0.25 0.39 -0.06 -0.55 8.41 8.45 2ojmA13 HIS 11 HA -0.01 -0.00 0.35 -0.75 4.63 4.21 2ojmA13 HIS 11 HB2 -0.02 0.27 0.20 -0.04 3.26 3.68 2ojmA13 HIS 11 HB3 -0.02 -0.01 0.04 -0.04 3.20 3.16 2ojmA13 HIS 11 HD2 -0.02 -0.02 0.11 -0.04 6.97 7.00 2ojmA13 HIS 11 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68 2ojmA13 VAL 12 H 0.11 0.36 -0.19 -0.55 8.24 7.98 2ojmA13 VAL 12 HA 0.04 -0.04 0.39 -0.75 4.13 3.77 2ojmA13 VAL 12 HB 0.03 -0.05 0.05 -0.04 2.12 2.10 2ojmA13 VAL 12 HG13 0.02 -0.01 0.12 -0.04 0.97 1.06 2ojmA13 VAL 12 HG23 0.03 -0.04 0.07 -0.04 0.95 0.98 2ojmA13 GLY 13 H 0.05 0.62 -0.41 -0.55 8.43 8.14 2ojmA13 GLY 13 HA2 0.06 -0.08 0.39 -0.51 4.01 3.87 2ojmA13 GLY 13 HA3 0.05 0.05 0.39 -0.51 4.01 3.98 2ojmA13 LYS 14 H 0.00 0.83 -0.35 -0.55 8.42 8.35 2ojmA13 LYS 14 HA -0.06 -0.05 0.57 -0.75 4.32 4.03 2ojmA13 LYS 14 HB2 -0.12 0.05 0.19 -0.04 1.87 1.95 2ojmA13 LYS 14 HB3 -0.06 0.02 0.12 -0.04 1.79 1.83 2ojmA13 LYS 14 HG2 -0.10 -0.09 0.12 -0.04 1.46 1.35 2ojmA13 LYS 14 HG3 -0.15 -0.01 0.03 -0.04 1.46 1.29 2ojmA13 LYS 14 HD2 -0.04 0.03 -0.13 -0.04 1.69 1.50 2ojmA13 LYS 14 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.52 2ojmA13 LYS 14 HE2 -0.14 -0.01 -0.00 -0.04 2.99 2.80 2ojmA13 LYS 14 HE3 -0.13 0.01 -0.01 -0.04 2.99 2.82 2ojmA13 THR 15 H 0.03 0.45 -0.00 -0.55 8.28 8.21 2ojmA13 THR 15 HA 0.02 -0.04 0.36 -0.75 4.39 3.98 2ojmA13 THR 15 HB 0.03 0.28 0.19 -0.04 4.32 4.78 2ojmA13 THR 15 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 2ojmA13 ILE 16 H 0.07 0.30 -0.87 -0.55 8.25 7.20 2ojmA13 ILE 16 HA 0.03 0.08 0.56 -0.75 4.18 4.10 2ojmA13 ILE 16 HB 0.11 0.28 0.19 -0.04 1.89 2.43 2ojmA13 ILE 16 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.43 2ojmA13 ILE 16 HG13 0.03 -0.02 -0.11 -0.04 1.21 1.07 2ojmA13 ILE 16 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2ojmA13 ILE 16 HD13 0.05 0.02 -0.02 -0.04 0.88 0.89 2ojmA13 HIS 17 H 0.27 0.36 0.13 -0.55 8.41 8.62 2ojmA13 HIS 17 HA -0.00 0.02 0.40 -0.75 4.63 4.29 2ojmA13 HIS 17 HB2 -0.01 0.11 0.31 -0.04 3.26 3.63 2ojmA13 HIS 17 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.18 2ojmA13 HIS 17 HD2 0.00 0.23 0.15 -0.04 6.97 7.30 2ojmA13 HIS 17 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 2ojmA13 ARG 18 H 0.10 0.49 -0.19 -0.55 8.46 8.31 2ojmA13 ARG 18 HA 0.04 0.04 0.42 -0.75 4.34 4.08 2ojmA13 ARG 18 HB2 0.03 0.00 0.06 -0.04 1.90 1.95 2ojmA13 ARG 18 HB3 0.03 0.06 0.03 -0.04 1.80 1.87 2ojmA13 ARG 18 HG2 0.01 0.02 -0.11 -0.04 1.67 1.55 2ojmA13 ARG 18 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.62 2ojmA13 ARG 18 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2ojmA13 ARG 18 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2ojmA13 LEU 19 H 0.03 0.30 -0.26 -0.55 8.37 7.90 2ojmA13 LEU 19 HA 0.01 -0.04 0.37 -0.75 4.35 3.93 2ojmA13 LEU 19 HB2 0.01 -0.00 0.26 -0.04 1.64 1.87 2ojmA13 LEU 19 HB3 0.02 -0.02 0.41 -0.04 1.64 2.01 2ojmA13 LEU 19 HG 0.00 -0.03 0.15 -0.04 1.64 1.73 2ojmA13 LEU 19 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 2ojmA13 LEU 19 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.70 2ojmA13 VAL 20 H 0.01 0.41 -0.80 -0.55 8.24 7.31 2ojmA13 VAL 20 HA -0.02 0.10 0.80 -0.75 4.13 4.27 2ojmA13 VAL 20 HB -0.05 0.17 -0.02 -0.04 2.12 2.18 2ojmA13 VAL 20 HG13 -0.10 0.01 -0.03 -0.04 0.97 0.81 2ojmA13 VAL 20 HG23 -0.04 -0.04 -0.01 -0.04 0.95 0.82 2ojmA13 THR 21 H -0.01 1.11 0.33 -0.55 8.28 9.16 2ojmA13 THR 21 HA -0.01 -0.01 0.44 -0.75 4.39 4.06 2ojmA13 THR 21 HB 0.02 0.19 0.17 -0.04 4.32 4.66 2ojmA13 THR 21 HG23 0.01 -0.04 0.02 -0.04 1.22 1.17 2ojmA13 GLY 22 H 0.00 0.24 -0.94 -0.55 8.43 7.19 2ojmA13 GLY 22 HA2 0.01 -0.05 0.13 -0.51 4.01 3.59 2ojmA13 GLY 22 HA3 0.00 0.04 0.09 -0.51 4.01 3.62