============================================================================= 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 0.305 18.837 5.245 -99.200 -91.000 PHE 2 1.000 -5.613 11.263 1.175 -99.200 -91.000 HIS 3 0.900 1.883 11.161 -2.113 -99.200 -91.000 HIS 4 0.900 4.652 12.342 5.202 -99.200 -91.000 PHE 6 1.000 -3.430 6.177 -1.825 -99.200 -91.000 HIS 11 0.900 4.687 2.522 1.659 -99.200 -91.000 HIS 17 0.900 -2.801 -7.096 -0.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA18 PHE 1 HA 0.01 0.07 0.19 -0.75 4.62 4.14 2ojmA18 PHE 1 HB2 0.09 -0.11 0.18 -0.04 3.15 3.27 2ojmA18 PHE 1 HB3 0.09 0.07 0.07 -0.04 3.06 3.24 2ojmA18 PHE 1 HD2 0.00 -0.01 0.05 -0.04 7.28 7.28 2ojmA18 PHE 1 HE2 -0.01 0.03 0.02 -0.04 7.38 7.38 2ojmA18 PHE 1 HZ -0.01 0.03 0.02 -0.04 7.32 7.32 2ojmA18 PHE 2 H 0.46 0.22 0.12 -0.55 8.34 8.59 2ojmA18 PHE 2 HA 0.15 0.07 0.41 -0.75 4.62 4.49 2ojmA18 PHE 2 HB2 0.11 0.05 0.17 -0.04 3.15 3.44 2ojmA18 PHE 2 HB3 0.08 0.02 0.10 -0.04 3.06 3.22 2ojmA18 PHE 2 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 2ojmA18 PHE 2 HE2 0.07 0.03 0.01 -0.04 7.38 7.45 2ojmA18 PHE 2 HZ 0.16 0.04 0.01 -0.04 7.32 7.49 2ojmA18 HIS 3 H 0.30 0.20 -0.35 -0.55 8.41 8.01 2ojmA18 HIS 3 HA 0.04 0.04 0.45 -0.75 4.63 4.41 2ojmA18 HIS 3 HB2 0.07 0.01 0.08 -0.04 3.26 3.38 2ojmA18 HIS 3 HB3 0.08 0.10 -0.05 -0.04 3.20 3.28 2ojmA18 HIS 3 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 2ojmA18 HIS 3 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72 2ojmA18 HIS 4 H 0.28 0.43 -0.33 -0.55 8.41 8.25 2ojmA18 HIS 4 HA 0.06 0.06 0.43 -0.75 4.63 4.43 2ojmA18 HIS 4 HB2 0.10 0.21 0.18 -0.04 3.26 3.72 2ojmA18 HIS 4 HB3 0.07 -0.02 0.01 -0.04 3.20 3.22 2ojmA18 HIS 4 HD2 -0.03 -0.05 -0.11 -0.04 6.97 6.74 2ojmA18 HIS 4 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 2ojmA18 ILE 5 H 0.06 0.29 -0.59 -0.55 8.25 7.47 2ojmA18 ILE 5 HA -0.01 0.19 0.82 -0.75 4.18 4.42 2ojmA18 ILE 5 HB -0.26 0.09 0.22 -0.04 1.89 1.90 2ojmA18 ILE 5 HG12 0.10 0.19 -0.04 -0.04 1.49 1.69 2ojmA18 ILE 5 HG13 0.06 -0.01 -0.05 -0.04 1.21 1.17 2ojmA18 ILE 5 HG23 -0.07 -0.01 -0.01 -0.04 0.93 0.80 2ojmA18 ILE 5 HD13 0.07 0.04 -0.27 -0.04 0.88 0.69 2ojmA18 PHE 6 H -0.17 0.63 0.22 -0.55 8.34 8.46 2ojmA18 PHE 6 HA -0.23 0.04 0.40 -0.75 4.62 4.07 2ojmA18 PHE 6 HB2 -0.49 0.11 0.21 -0.04 3.15 2.93 2ojmA18 PHE 6 HB3 -0.15 0.05 0.12 -0.04 3.06 3.04 2ojmA18 PHE 6 HD2 -0.14 0.00 -0.05 -0.04 7.28 7.05 2ojmA18 PHE 6 HE2 0.01 0.01 0.00 -0.04 7.38 7.37 2ojmA18 PHE 6 HZ -0.00 0.02 0.00 -0.04 7.32 7.30 2ojmA18 ARG 7 H 0.11 0.33 -0.49 -0.55 8.46 7.86 2ojmA18 ARG 7 HA -0.26 0.03 0.48 -0.75 4.34 3.82 2ojmA18 ARG 7 HB2 0.12 0.35 0.14 -0.04 1.90 2.47 2ojmA18 ARG 7 HB3 0.09 0.01 -0.06 -0.04 1.80 1.80 2ojmA18 ARG 7 HG2 0.13 -0.03 0.04 -0.04 1.67 1.77 2ojmA18 ARG 7 HG3 0.19 -0.06 -0.00 -0.04 1.67 1.75 2ojmA18 ARG 7 HD2 0.11 -0.05 -0.00 -0.04 3.22 3.24 2ojmA18 ARG 7 HD3 0.08 0.05 -0.03 -0.04 3.22 3.29 2ojmA18 GLY 8 H -0.03 -0.01 -0.55 -0.55 8.43 7.30 2ojmA18 GLY 8 HA2 0.04 0.02 0.50 -0.51 4.01 4.07 2ojmA18 GLY 8 HA3 -0.02 0.06 0.41 -0.51 4.01 3.95 2ojmA18 ILE 9 H -0.14 1.09 0.00 -0.55 8.25 8.65 2ojmA18 ILE 9 HA -0.09 0.06 0.51 -0.75 4.18 3.92 2ojmA18 ILE 9 HB -0.28 0.02 0.05 -0.04 1.89 1.64 2ojmA18 ILE 9 HG12 -0.09 0.00 -0.04 -0.04 1.49 1.33 2ojmA18 ILE 9 HG13 -0.09 -0.05 -0.09 -0.04 1.21 0.94 2ojmA18 ILE 9 HG23 -0.16 -0.01 -0.06 -0.04 0.93 0.66 2ojmA18 ILE 9 HD13 -0.14 -0.03 -0.20 -0.04 0.88 0.47 2ojmA18 VAL 10 H -0.29 0.60 -0.09 -0.55 8.24 7.91 2ojmA18 VAL 10 HA -0.20 0.00 0.39 -0.75 4.13 3.57 2ojmA18 VAL 10 HB -0.37 0.06 0.35 -0.04 2.12 2.12 2ojmA18 VAL 10 HG13 -0.14 -0.02 -0.09 -0.04 0.97 0.67 2ojmA18 VAL 10 HG23 -0.31 -0.08 0.06 -0.04 0.95 0.58 2ojmA18 HIS 11 H -0.46 0.45 -0.11 -0.55 8.41 7.74 2ojmA18 HIS 11 HA 0.00 0.01 0.40 -0.75 4.63 4.28 2ojmA18 HIS 11 HB2 -0.02 0.07 0.17 -0.04 3.26 3.45 2ojmA18 HIS 11 HB3 -0.01 -0.03 0.05 -0.04 3.20 3.17 2ojmA18 HIS 11 HD2 0.01 -0.04 0.01 -0.04 6.97 6.91 2ojmA18 HIS 11 HE1 0.00 -0.06 0.01 -0.04 7.75 7.66 2ojmA18 VAL 12 H 0.06 0.38 -0.17 -0.55 8.24 7.96 2ojmA18 VAL 12 HA 0.03 -0.02 0.36 -0.75 4.13 3.75 2ojmA18 VAL 12 HB -0.01 -0.05 0.06 -0.04 2.12 2.09 2ojmA18 VAL 12 HG13 0.02 -0.01 0.14 -0.04 0.97 1.08 2ojmA18 VAL 12 HG23 -0.04 -0.00 0.10 -0.04 0.95 0.97 2ojmA18 GLY 13 H -0.02 0.49 -0.57 -0.55 8.43 7.79 2ojmA18 GLY 13 HA2 -0.03 -0.01 0.49 -0.51 4.01 3.95 2ojmA18 GLY 13 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 2ojmA18 LYS 14 H 0.06 0.58 -0.10 -0.55 8.42 8.40 2ojmA18 LYS 14 HA 0.23 0.01 0.61 -0.75 4.32 4.41 2ojmA18 LYS 14 HB2 0.08 0.14 0.20 -0.04 1.87 2.26 2ojmA18 LYS 14 HB3 0.08 0.00 0.13 -0.04 1.79 1.96 2ojmA18 LYS 14 HG2 0.04 -0.05 0.11 -0.04 1.46 1.51 2ojmA18 LYS 14 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 2ojmA18 LYS 14 HD2 0.06 0.02 -0.04 -0.04 1.69 1.69 2ojmA18 LYS 14 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 2ojmA18 LYS 14 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.01 2ojmA18 LYS 14 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2ojmA18 THR 15 H 0.06 0.64 0.03 -0.55 8.28 8.46 2ojmA18 THR 15 HA 0.03 -0.01 0.36 -0.75 4.39 4.03 2ojmA18 THR 15 HB 0.02 0.13 0.04 -0.04 4.32 4.46 2ojmA18 THR 15 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24 2ojmA18 ILE 16 H 0.03 0.19 -1.03 -0.55 8.25 6.88 2ojmA18 ILE 16 HA -0.03 0.08 0.56 -0.75 4.18 4.05 2ojmA18 ILE 16 HB -0.10 0.25 0.16 -0.04 1.89 2.15 2ojmA18 ILE 16 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.34 2ojmA18 ILE 16 HG13 -0.02 0.03 -0.06 -0.04 1.21 1.11 2ojmA18 ILE 16 HG23 -0.15 -0.03 -0.10 -0.04 0.93 0.61 2ojmA18 ILE 16 HD13 -0.05 -0.00 -0.02 -0.04 0.88 0.77 2ojmA18 HIS 17 H 0.03 0.40 0.07 -0.55 8.41 8.37 2ojmA18 HIS 17 HA -0.00 0.02 0.37 -0.75 4.63 4.26 2ojmA18 HIS 17 HB2 0.00 0.15 0.25 -0.04 3.26 3.62 2ojmA18 HIS 17 HB3 0.00 -0.02 0.05 -0.04 3.20 3.18 2ojmA18 HIS 17 HD2 -0.00 -0.02 0.06 -0.04 6.97 6.96 2ojmA18 HIS 17 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.66 2ojmA18 ARG 18 H 0.10 0.35 -0.41 -0.55 8.46 7.95 2ojmA18 ARG 18 HA 0.04 0.06 0.50 -0.75 4.34 4.19 2ojmA18 ARG 18 HB2 0.05 0.01 0.06 -0.04 1.90 1.98 2ojmA18 ARG 18 HB3 0.03 0.07 0.05 -0.04 1.80 1.91 2ojmA18 ARG 18 HG2 0.02 0.02 -0.02 -0.04 1.67 1.64 2ojmA18 ARG 18 HG3 0.02 -0.03 0.00 -0.04 1.67 1.63 2ojmA18 ARG 18 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2ojmA18 ARG 18 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 2ojmA18 LEU 19 H 0.02 0.32 -0.13 -0.55 8.37 8.03 2ojmA18 LEU 19 HA 0.00 0.02 0.40 -0.75 4.35 4.02 2ojmA18 LEU 19 HB2 0.00 -0.02 0.21 -0.04 1.64 1.79 2ojmA18 LEU 19 HB3 -0.01 0.03 0.31 -0.04 1.64 1.93 2ojmA18 LEU 19 HG -0.01 0.01 0.18 -0.04 1.64 1.78 2ojmA18 LEU 19 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2ojmA18 LEU 19 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 2ojmA18 VAL 20 H -0.00 0.39 -0.78 -0.55 8.24 7.30 2ojmA18 VAL 20 HA -0.02 0.11 0.81 -0.75 4.13 4.28 2ojmA18 VAL 20 HB -0.07 0.11 -0.13 -0.04 2.12 1.99 2ojmA18 VAL 20 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.79 2ojmA18 VAL 20 HG23 -0.05 -0.03 -0.02 -0.04 0.95 0.81 2ojmA18 THR 21 H 0.02 0.84 0.18 -0.55 8.28 8.77 2ojmA18 THR 21 HA 0.02 -0.05 0.41 -0.75 4.39 4.02 2ojmA18 THR 21 HB 0.03 0.03 0.22 -0.04 4.32 4.56 2ojmA18 THR 21 HG23 0.02 -0.04 0.04 -0.04 1.22 1.20 2ojmA18 GLY 22 H 0.01 0.19 -0.98 -0.55 8.43 7.10 2ojmA18 GLY 22 HA2 0.01 0.16 0.64 -0.51 4.01 4.31 2ojmA18 GLY 22 HA3 0.01 -0.02 0.08 -0.51 4.01 3.57