============================================================================= 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 -2.307 17.472 5.646 -99.200 -91.000 PHE 2 1.000 -5.704 14.498 3.478 -99.200 -91.000 HIS 3 0.900 2.299 12.726 -2.023 -99.200 -91.000 HIS 4 0.900 5.013 10.084 5.043 -99.200 -91.000 PHE 6 1.000 -4.128 6.139 -2.325 -99.200 -91.000 HIS 11 0.900 5.097 1.938 1.318 -99.200 -91.000 HIS 17 0.900 -2.228 -7.080 -0.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA11 PHE 1 HA -0.10 0.08 0.14 -0.75 4.62 4.00 2ojmA11 PHE 1 HB2 0.04 0.09 0.09 -0.04 3.15 3.33 2ojmA11 PHE 1 HB3 0.14 -0.12 0.15 -0.04 3.06 3.19 2ojmA11 PHE 1 HD2 -0.21 0.03 0.03 -0.04 7.28 7.09 2ojmA11 PHE 1 HE2 -0.21 0.04 0.02 -0.04 7.38 7.18 2ojmA11 PHE 1 HZ -0.00 0.04 0.02 -0.04 7.32 7.34 2ojmA11 PHE 2 H 0.10 0.20 0.11 -0.55 8.34 8.20 2ojmA11 PHE 2 HA 0.16 0.05 0.37 -0.75 4.62 4.45 2ojmA11 PHE 2 HB2 -0.10 0.01 0.13 -0.04 3.15 3.15 2ojmA11 PHE 2 HB3 -0.02 0.03 0.06 -0.04 3.06 3.08 2ojmA11 PHE 2 HD2 -0.35 -0.02 0.09 -0.04 7.28 6.96 2ojmA11 PHE 2 HE2 -0.21 0.03 0.02 -0.04 7.38 7.18 2ojmA11 PHE 2 HZ -0.02 0.03 0.02 -0.04 7.32 7.31 2ojmA11 HIS 3 H 0.37 0.09 -0.64 -0.55 8.41 7.69 2ojmA11 HIS 3 HA 0.15 0.04 0.41 -0.75 4.63 4.48 2ojmA11 HIS 3 HB2 0.17 -0.01 0.06 -0.04 3.26 3.44 2ojmA11 HIS 3 HB3 0.19 0.09 -0.02 -0.04 3.20 3.41 2ojmA11 HIS 3 HD2 0.06 -0.03 0.01 -0.04 6.97 6.97 2ojmA11 HIS 3 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 2ojmA11 HIS 4 H 0.38 0.53 -0.06 -0.55 8.41 8.72 2ojmA11 HIS 4 HA 0.09 0.05 0.44 -0.75 4.63 4.45 2ojmA11 HIS 4 HB2 0.08 0.20 0.17 -0.04 3.26 3.67 2ojmA11 HIS 4 HB3 0.03 -0.02 -0.00 -0.04 3.20 3.17 2ojmA11 HIS 4 HD2 0.02 -0.03 -0.04 -0.04 6.97 6.87 2ojmA11 HIS 4 HE1 -0.04 0.00 0.00 -0.04 7.75 7.68 2ojmA11 ILE 5 H 0.24 0.33 -0.73 -0.55 8.25 7.54 2ojmA11 ILE 5 HA 0.09 0.14 0.62 -0.75 4.18 4.28 2ojmA11 ILE 5 HB 0.25 0.09 0.28 -0.04 1.89 2.47 2ojmA11 ILE 5 HG12 0.17 0.20 -0.05 -0.04 1.49 1.77 2ojmA11 ILE 5 HG13 0.02 -0.04 -0.08 -0.04 1.21 1.07 2ojmA11 ILE 5 HG23 0.11 -0.00 -0.02 -0.04 0.93 0.98 2ojmA11 ILE 5 HD13 0.07 -0.02 -0.28 -0.04 0.88 0.61 2ojmA11 PHE 6 H 0.31 0.53 0.18 -0.55 8.34 8.81 2ojmA11 PHE 6 HA 0.05 0.03 0.40 -0.75 4.62 4.35 2ojmA11 PHE 6 HB2 0.04 0.07 0.22 -0.04 3.15 3.44 2ojmA11 PHE 6 HB3 0.02 0.07 0.07 -0.04 3.06 3.18 2ojmA11 PHE 6 HD2 0.02 -0.00 0.00 -0.04 7.28 7.26 2ojmA11 PHE 6 HE2 0.00 0.01 0.01 -0.04 7.38 7.37 2ojmA11 PHE 6 HZ -0.00 0.02 0.01 -0.04 7.32 7.31 2ojmA11 ARG 7 H 0.19 0.30 -0.55 -0.55 8.46 7.86 2ojmA11 ARG 7 HA 0.21 0.05 0.54 -0.75 4.34 4.38 2ojmA11 ARG 7 HB2 0.05 0.34 0.19 -0.04 1.90 2.44 2ojmA11 ARG 7 HB3 -0.19 0.00 -0.03 -0.04 1.80 1.54 2ojmA11 ARG 7 HG2 0.13 -0.02 0.04 -0.04 1.67 1.77 2ojmA11 ARG 7 HG3 0.19 -0.05 -0.03 -0.04 1.67 1.75 2ojmA11 ARG 7 HD2 0.19 -0.03 -0.01 -0.04 3.22 3.33 2ojmA11 ARG 7 HD3 0.14 0.08 -0.06 -0.04 3.22 3.35 2ojmA11 GLY 8 H 0.05 -0.02 -0.66 -0.55 8.43 7.25 2ojmA11 GLY 8 HA2 -0.05 -0.01 0.57 -0.51 4.01 4.01 2ojmA11 GLY 8 HA3 0.01 0.10 0.49 -0.51 4.01 4.11 2ojmA11 ILE 9 H -0.00 1.07 0.01 -0.55 8.25 8.78 2ojmA11 ILE 9 HA -0.03 0.07 0.57 -0.75 4.18 4.05 2ojmA11 ILE 9 HB -0.15 0.03 0.07 -0.04 1.89 1.80 2ojmA11 ILE 9 HG12 -0.03 0.00 -0.03 -0.04 1.49 1.39 2ojmA11 ILE 9 HG13 -0.01 -0.03 -0.07 -0.04 1.21 1.06 2ojmA11 ILE 9 HG23 -0.11 -0.02 -0.07 -0.04 0.93 0.69 2ojmA11 ILE 9 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 2ojmA11 VAL 10 H -0.05 0.50 -0.08 -0.55 8.24 8.05 2ojmA11 VAL 10 HA -0.11 0.01 0.39 -0.75 4.13 3.67 2ojmA11 VAL 10 HB 0.12 0.08 0.34 -0.04 2.12 2.62 2ojmA11 VAL 10 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 2ojmA11 VAL 10 HG23 -0.09 -0.07 0.10 -0.04 0.95 0.85 2ojmA11 HIS 11 H 0.22 0.41 -0.26 -0.55 8.41 8.24 2ojmA11 HIS 11 HA -0.05 0.02 0.41 -0.75 4.63 4.25 2ojmA11 HIS 11 HB2 -0.04 0.23 0.21 -0.04 3.26 3.63 2ojmA11 HIS 11 HB3 -0.03 -0.04 0.03 -0.04 3.20 3.12 2ojmA11 HIS 11 HD2 -0.01 -0.03 0.15 -0.04 6.97 7.04 2ojmA11 HIS 11 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68 2ojmA11 VAL 12 H 0.07 0.39 -0.16 -0.55 8.24 7.98 2ojmA11 VAL 12 HA 0.01 -0.02 0.37 -0.75 4.13 3.74 2ojmA11 VAL 12 HB -0.00 -0.05 0.06 -0.04 2.12 2.08 2ojmA11 VAL 12 HG13 0.02 -0.03 0.15 -0.04 0.97 1.07 2ojmA11 VAL 12 HG23 -0.01 -0.02 0.14 -0.04 0.95 1.01 2ojmA11 GLY 13 H -0.06 0.57 -0.49 -0.55 8.43 7.90 2ojmA11 GLY 13 HA2 -0.08 -0.02 0.41 -0.51 4.01 3.81 2ojmA11 GLY 13 HA3 -0.14 0.06 0.31 -0.51 4.01 3.74 2ojmA11 LYS 14 H -0.15 0.57 -0.32 -0.55 8.42 7.96 2ojmA11 LYS 14 HA -0.42 -0.01 0.56 -0.75 4.32 3.69 2ojmA11 LYS 14 HB2 -0.21 -0.01 0.15 -0.04 1.87 1.76 2ojmA11 LYS 14 HB3 -0.15 0.28 0.32 -0.04 1.79 2.20 2ojmA11 LYS 14 HG2 -0.12 -0.02 -0.01 -0.04 1.46 1.27 2ojmA11 LYS 14 HG3 -0.07 -0.02 -0.35 -0.04 1.46 0.98 2ojmA11 LYS 14 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.57 2ojmA11 LYS 14 HD3 -0.13 0.01 0.10 -0.04 1.68 1.62 2ojmA11 LYS 14 HE2 -0.10 0.01 0.01 -0.04 2.99 2.88 2ojmA11 LYS 14 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.89 2ojmA11 THR 15 H -0.06 0.48 -0.03 -0.55 8.28 8.12 2ojmA11 THR 15 HA -0.01 -0.01 0.36 -0.75 4.39 3.97 2ojmA11 THR 15 HB -0.01 0.17 0.09 -0.04 4.32 4.52 2ojmA11 THR 15 HG23 0.00 -0.02 0.07 -0.04 1.22 1.24 2ojmA11 ILE 16 H -0.05 0.23 -0.99 -0.55 8.25 6.89 2ojmA11 ILE 16 HA 0.03 0.07 0.59 -0.75 4.18 4.11 2ojmA11 ILE 16 HB 0.01 0.27 0.17 -0.04 1.89 2.30 2ojmA11 ILE 16 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.42 2ojmA11 ILE 16 HG13 0.02 -0.02 -0.07 -0.04 1.21 1.09 2ojmA11 ILE 16 HG23 0.11 -0.02 -0.13 -0.04 0.93 0.85 2ojmA11 ILE 16 HD13 -0.01 -0.04 -0.02 -0.04 0.88 0.76 2ojmA11 HIS 17 H 0.07 0.46 0.12 -0.55 8.41 8.52 2ojmA11 HIS 17 HA -0.01 0.01 0.37 -0.75 4.63 4.25 2ojmA11 HIS 17 HB2 -0.02 0.16 0.25 -0.04 3.26 3.62 2ojmA11 HIS 17 HB3 -0.01 -0.03 0.05 -0.04 3.20 3.17 2ojmA11 HIS 17 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.92 2ojmA11 HIS 17 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.67 2ojmA11 ARG 18 H 0.08 0.36 -0.48 -0.55 8.46 7.86 2ojmA11 ARG 18 HA 0.04 0.06 0.50 -0.75 4.34 4.19 2ojmA11 ARG 18 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 2ojmA11 ARG 18 HB3 0.02 0.08 0.07 -0.04 1.80 1.93 2ojmA11 ARG 18 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 2ojmA11 ARG 18 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.62 2ojmA11 ARG 18 HD2 0.01 0.05 -0.09 -0.04 3.22 3.14 2ojmA11 ARG 18 HD3 0.01 -0.01 -0.14 -0.04 3.22 3.04 2ojmA11 LEU 19 H 0.03 0.34 -0.06 -0.55 8.37 8.13 2ojmA11 LEU 19 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 2ojmA11 LEU 19 HB2 0.02 0.12 0.33 -0.04 1.64 2.07 2ojmA11 LEU 19 HB3 0.02 -0.06 0.10 -0.04 1.64 1.66 2ojmA11 LEU 19 HG 0.01 -0.02 0.09 -0.04 1.64 1.67 2ojmA11 LEU 19 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 2ojmA11 LEU 19 HD23 0.01 0.04 0.05 -0.04 0.89 0.96 2ojmA11 VAL 20 H 0.04 0.43 -0.78 -0.55 8.24 7.38 2ojmA11 VAL 20 HA 0.01 0.12 0.80 -0.75 4.13 4.30 2ojmA11 VAL 20 HB 0.05 0.10 -0.18 -0.04 2.12 2.05 2ojmA11 VAL 20 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2ojmA11 VAL 20 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.87 2ojmA11 THR 21 H 0.02 0.78 0.14 -0.55 8.28 8.66 2ojmA11 THR 21 HA -0.02 -0.02 0.43 -0.75 4.39 4.02 2ojmA11 THR 21 HB 0.01 0.02 0.25 -0.04 4.32 4.57 2ojmA11 THR 21 HG23 -0.01 -0.04 0.07 -0.04 1.22 1.20 2ojmA11 GLY 22 H 0.01 0.13 -0.97 -0.55 8.43 7.05 2ojmA11 GLY 22 HA2 0.00 0.02 0.05 -0.51 4.01 3.58 2ojmA11 GLY 22 HA3 0.00 0.11 0.49 -0.51 4.01 4.10