============================================================================= 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 -3.354 15.738 7.211 -99.200 -91.000 PHE 2 1.000 -5.928 10.846 1.154 -99.200 -91.000 HIS 3 0.900 2.654 12.164 -1.863 -99.200 -91.000 HIS 4 0.900 4.527 11.896 5.721 -99.200 -91.000 PHE 6 1.000 -3.362 6.301 -2.153 -99.200 -91.000 HIS 11 0.900 5.379 1.761 1.527 -99.200 -91.000 HIS 17 0.900 -3.505 -7.191 -0.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA7 PHE 1 HA 0.06 0.06 0.22 -0.75 4.62 4.21 2ojmA7 PHE 1 HB2 0.07 0.07 0.09 -0.04 3.15 3.33 2ojmA7 PHE 1 HB3 0.15 -0.15 0.14 -0.04 3.06 3.17 2ojmA7 PHE 1 HD2 0.10 -0.01 -0.02 -0.04 7.28 7.31 2ojmA7 PHE 1 HE2 0.05 0.03 -0.02 -0.04 7.38 7.40 2ojmA7 PHE 1 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 2ojmA7 PHE 2 H 0.51 0.25 0.13 -0.55 8.34 8.67 2ojmA7 PHE 2 HA 0.11 0.07 0.44 -0.75 4.62 4.48 2ojmA7 PHE 2 HB2 0.19 0.05 0.18 -0.04 3.15 3.53 2ojmA7 PHE 2 HB3 0.14 0.04 0.03 -0.04 3.06 3.24 2ojmA7 PHE 2 HD2 0.14 0.01 0.01 -0.04 7.28 7.41 2ojmA7 PHE 2 HE2 0.23 0.04 0.02 -0.04 7.38 7.63 2ojmA7 PHE 2 HZ 0.16 0.04 0.01 -0.04 7.32 7.49 2ojmA7 HIS 3 H 0.35 0.23 -0.33 -0.55 8.41 8.12 2ojmA7 HIS 3 HA 0.10 0.06 0.43 -0.75 4.63 4.47 2ojmA7 HIS 3 HB2 0.13 0.03 0.09 -0.04 3.26 3.47 2ojmA7 HIS 3 HB3 0.14 0.07 -0.06 -0.04 3.20 3.31 2ojmA7 HIS 3 HD2 0.04 -0.02 -0.00 -0.04 6.97 6.94 2ojmA7 HIS 3 HE1 0.02 0.02 -0.00 -0.04 7.75 7.75 2ojmA7 HIS 4 H 0.22 0.33 -0.30 -0.55 8.41 8.12 2ojmA7 HIS 4 HA -0.05 0.10 0.48 -0.75 4.63 4.41 2ojmA7 HIS 4 HB2 -0.06 0.09 0.13 -0.04 3.26 3.38 2ojmA7 HIS 4 HB3 -0.13 0.01 0.00 -0.04 3.20 3.05 2ojmA7 HIS 4 HD2 0.06 -0.04 -0.07 -0.04 6.97 6.87 2ojmA7 HIS 4 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 2ojmA7 ILE 5 H -0.07 0.22 -0.56 -0.55 8.25 7.29 2ojmA7 ILE 5 HA -0.15 0.20 0.83 -0.75 4.18 4.30 2ojmA7 ILE 5 HB -0.45 0.03 0.23 -0.04 1.89 1.66 2ojmA7 ILE 5 HG12 -0.21 0.27 0.02 -0.04 1.49 1.54 2ojmA7 ILE 5 HG13 -0.28 -0.01 -0.06 -0.04 1.21 0.82 2ojmA7 ILE 5 HG23 -0.24 0.00 -0.02 -0.04 0.93 0.63 2ojmA7 ILE 5 HD13 -0.18 0.04 -0.26 -0.04 0.88 0.44 2ojmA7 PHE 6 H -0.18 0.75 0.24 -0.55 8.34 8.60 2ojmA7 PHE 6 HA -0.21 0.03 0.40 -0.75 4.62 4.08 2ojmA7 PHE 6 HB2 -0.23 0.14 0.22 -0.04 3.15 3.24 2ojmA7 PHE 6 HB3 -0.15 0.04 0.08 -0.04 3.06 2.99 2ojmA7 PHE 6 HD2 -0.01 -0.00 -0.02 -0.04 7.28 7.20 2ojmA7 PHE 6 HE2 0.09 0.01 0.01 -0.04 7.38 7.45 2ojmA7 PHE 6 HZ 0.05 0.02 0.01 -0.04 7.32 7.36 2ojmA7 ARG 7 H -0.06 0.23 -0.59 -0.55 8.46 7.49 2ojmA7 ARG 7 HA 0.01 0.04 0.51 -0.75 4.34 4.15 2ojmA7 ARG 7 HB2 -0.19 0.34 0.13 -0.04 1.90 2.15 2ojmA7 ARG 7 HB3 -0.28 0.00 -0.05 -0.04 1.80 1.43 2ojmA7 ARG 7 HG2 -0.11 -0.03 0.04 -0.04 1.67 1.54 2ojmA7 ARG 7 HG3 -0.09 -0.06 -0.02 -0.04 1.67 1.46 2ojmA7 ARG 7 HD2 -0.39 -0.06 0.02 -0.04 3.22 2.75 2ojmA7 ARG 7 HD3 -0.25 0.17 0.03 -0.04 3.22 3.12 2ojmA7 GLY 8 H -0.15 -0.03 -0.57 -0.55 8.43 7.14 2ojmA7 GLY 8 HA2 -0.15 0.03 0.52 -0.51 4.01 3.91 2ojmA7 GLY 8 HA3 -0.12 0.08 0.41 -0.51 4.01 3.86 2ojmA7 ILE 9 H -0.16 1.11 0.03 -0.55 8.25 8.68 2ojmA7 ILE 9 HA -0.09 0.06 0.49 -0.75 4.18 3.89 2ojmA7 ILE 9 HB -0.28 0.02 0.05 -0.04 1.89 1.64 2ojmA7 ILE 9 HG12 -0.11 0.01 -0.03 -0.04 1.49 1.32 2ojmA7 ILE 9 HG13 -0.14 -0.04 -0.06 -0.04 1.21 0.93 2ojmA7 ILE 9 HG23 -0.15 -0.00 -0.11 -0.04 0.93 0.62 2ojmA7 ILE 9 HD13 -0.21 -0.02 -0.15 -0.04 0.88 0.45 2ojmA7 VAL 10 H -0.17 0.48 -0.13 -0.55 8.24 7.86 2ojmA7 VAL 10 HA -0.14 0.01 0.37 -0.75 4.13 3.62 2ojmA7 VAL 10 HB 0.03 0.08 0.34 -0.04 2.12 2.53 2ojmA7 VAL 10 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2ojmA7 VAL 10 HG23 -0.26 -0.07 0.09 -0.04 0.95 0.66 2ojmA7 HIS 11 H 0.25 0.38 -0.09 -0.55 8.41 8.39 2ojmA7 HIS 11 HA -0.04 0.00 0.36 -0.75 4.63 4.20 2ojmA7 HIS 11 HB2 -0.07 0.17 0.18 -0.04 3.26 3.50 2ojmA7 HIS 11 HB3 -0.04 -0.02 0.03 -0.04 3.20 3.13 2ojmA7 HIS 11 HD2 -0.06 -0.05 0.14 -0.04 6.97 6.96 2ojmA7 HIS 11 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 2ojmA7 VAL 12 H 0.06 0.35 -0.21 -0.55 8.24 7.89 2ojmA7 VAL 12 HA 0.01 -0.02 0.37 -0.75 4.13 3.73 2ojmA7 VAL 12 HB -0.02 -0.05 0.04 -0.04 2.12 2.05 2ojmA7 VAL 12 HG13 -0.02 0.03 0.12 -0.04 0.97 1.06 2ojmA7 VAL 12 HG23 -0.04 -0.04 0.08 -0.04 0.95 0.91 2ojmA7 GLY 13 H -0.02 0.63 -0.38 -0.55 8.43 8.12 2ojmA7 GLY 13 HA2 0.02 -0.04 0.46 -0.51 4.01 3.95 2ojmA7 GLY 13 HA3 0.01 0.04 0.36 -0.51 4.01 3.91 2ojmA7 LYS 14 H -0.01 0.62 -0.22 -0.55 8.42 8.26 2ojmA7 LYS 14 HA 0.01 0.00 0.61 -0.75 4.32 4.19 2ojmA7 LYS 14 HB2 -0.10 0.00 0.08 -0.04 1.87 1.81 2ojmA7 LYS 14 HB3 -0.08 0.14 0.26 -0.04 1.79 2.06 2ojmA7 LYS 14 HG2 -0.05 -0.07 -0.06 -0.04 1.46 1.24 2ojmA7 LYS 14 HG3 -0.10 -0.03 0.02 -0.04 1.46 1.31 2ojmA7 LYS 14 HD2 -0.15 0.03 -0.01 -0.04 1.69 1.52 2ojmA7 LYS 14 HD3 -0.08 -0.02 -0.08 -0.04 1.68 1.45 2ojmA7 LYS 14 HE2 -0.18 -0.00 -0.02 -0.04 2.99 2.75 2ojmA7 LYS 14 HE3 -0.17 -0.01 -0.02 -0.04 2.99 2.76 2ojmA7 THR 15 H 0.00 0.63 0.07 -0.55 8.28 8.43 2ojmA7 THR 15 HA -0.00 -0.01 0.37 -0.75 4.39 4.00 2ojmA7 THR 15 HB 0.00 0.15 0.09 -0.04 4.32 4.52 2ojmA7 THR 15 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 2ojmA7 ILE 16 H 0.04 0.20 -1.00 -0.55 8.25 6.93 2ojmA7 ILE 16 HA -0.02 0.10 0.56 -0.75 4.18 4.06 2ojmA7 ILE 16 HB 0.00 0.19 0.17 -0.04 1.89 2.21 2ojmA7 ILE 16 HG12 -0.03 -0.05 -0.04 -0.04 1.49 1.33 2ojmA7 ILE 16 HG13 -0.00 0.20 0.00 -0.04 1.21 1.37 2ojmA7 ILE 16 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 2ojmA7 ILE 16 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.75 2ojmA7 HIS 17 H 0.16 0.43 0.11 -0.55 8.41 8.56 2ojmA7 HIS 17 HA -0.02 0.02 0.37 -0.75 4.63 4.24 2ojmA7 HIS 17 HB2 -0.03 0.11 0.25 -0.04 3.26 3.55 2ojmA7 HIS 17 HB3 -0.02 -0.01 0.04 -0.04 3.20 3.16 2ojmA7 HIS 17 HD2 -0.02 -0.01 0.05 -0.04 6.97 6.94 2ojmA7 HIS 17 HE1 -0.03 -0.02 0.04 -0.04 7.75 7.69 2ojmA7 ARG 18 H 0.08 0.38 -0.39 -0.55 8.46 7.98 2ojmA7 ARG 18 HA 0.03 0.06 0.49 -0.75 4.34 4.16 2ojmA7 ARG 18 HB2 0.02 0.03 0.07 -0.04 1.90 1.98 2ojmA7 ARG 18 HB3 0.01 0.05 0.04 -0.04 1.80 1.86 2ojmA7 ARG 18 HG2 0.00 0.01 -0.06 -0.04 1.67 1.59 2ojmA7 ARG 18 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 2ojmA7 ARG 18 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2ojmA7 ARG 18 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.16 2ojmA7 LEU 19 H 0.01 0.30 -0.18 -0.55 8.37 7.95 2ojmA7 LEU 19 HA -0.01 -0.01 0.41 -0.75 4.35 3.99 2ojmA7 LEU 19 HB2 -0.00 0.05 0.27 -0.04 1.64 1.91 2ojmA7 LEU 19 HB3 -0.01 0.01 0.29 -0.04 1.64 1.88 2ojmA7 LEU 19 HG -0.01 -0.03 0.19 -0.04 1.64 1.75 2ojmA7 LEU 19 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 2ojmA7 LEU 19 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2ojmA7 VAL 20 H -0.01 0.44 -0.75 -0.55 8.24 7.37 2ojmA7 VAL 20 HA -0.03 0.11 0.80 -0.75 4.13 4.26 2ojmA7 VAL 20 HB -0.08 0.09 -0.17 -0.04 2.12 1.92 2ojmA7 VAL 20 HG13 -0.11 0.01 -0.11 -0.04 0.97 0.72 2ojmA7 VAL 20 HG23 -0.07 -0.02 -0.03 -0.04 0.95 0.79 2ojmA7 THR 21 H -0.00 0.85 0.18 -0.55 8.28 8.76 2ojmA7 THR 21 HA -0.00 -0.03 0.42 -0.75 4.39 4.02 2ojmA7 THR 21 HB 0.02 0.03 0.22 -0.04 4.32 4.55 2ojmA7 THR 21 HG23 0.01 -0.04 0.04 -0.04 1.22 1.20 2ojmA7 GLY 22 H -0.01 0.14 -0.97 -0.55 8.43 7.04 2ojmA7 GLY 22 HA2 -0.00 0.13 0.48 -0.51 4.01 4.10 2ojmA7 GLY 22 HA3 -0.00 -0.02 0.08 -0.51 4.01 3.56