============================================================================= 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 7.652 13.842 6.452 -99.200 -91.000 PHE 2 1.000 11.296 10.755 -0.389 -99.200 -91.000 HIS 3 0.900 4.392 5.901 4.838 -99.200 -91.000 HIS 4 0.900 3.256 6.409 -1.766 -99.200 -91.000 PHE 6 1.000 12.973 6.040 4.534 -99.200 -91.000 HIS 11 0.900 -5.050 0.954 8.509 -99.200 -91.000 HIS 17 0.900 1.878 -7.981 1.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA5 PHE 1 HA -0.16 -0.03 0.15 -0.75 4.62 3.83 2ojnA5 PHE 1 HB2 -0.02 0.02 -0.04 -0.04 3.15 3.06 2ojnA5 PHE 1 HB3 0.01 -0.12 -0.04 -0.04 3.06 2.87 2ojnA5 PHE 1 HD2 -0.07 -0.04 0.03 -0.04 7.28 7.15 2ojnA5 PHE 1 HE2 -0.05 0.01 0.01 -0.04 7.38 7.31 2ojnA5 PHE 1 HZ -0.05 0.02 0.01 -0.04 7.32 7.26 2ojnA5 PHE 2 H 0.21 0.08 0.05 -0.55 8.34 8.12 2ojnA5 PHE 2 HA 0.09 0.10 0.37 -0.75 4.62 4.43 2ojnA5 PHE 2 HB2 0.18 0.03 0.21 -0.04 3.15 3.52 2ojnA5 PHE 2 HB3 0.27 -0.16 0.14 -0.04 3.06 3.28 2ojnA5 PHE 2 HD2 0.15 -0.00 0.04 -0.04 7.28 7.43 2ojnA5 PHE 2 HE2 0.10 0.03 0.00 -0.04 7.38 7.46 2ojnA5 PHE 2 HZ 0.07 0.03 -0.00 -0.04 7.32 7.37 2ojnA5 HIS 3 H 0.42 0.08 0.03 -0.55 8.41 8.41 2ojnA5 HIS 3 HA 0.21 -0.01 0.34 -0.75 4.63 4.42 2ojnA5 HIS 3 HB2 0.13 0.19 -0.87 -0.04 3.26 2.68 2ojnA5 HIS 3 HB3 0.23 0.06 0.17 -0.04 3.20 3.62 2ojnA5 HIS 3 HD2 0.04 -0.02 -0.11 -0.04 6.97 6.83 2ojnA5 HIS 3 HE1 0.08 -0.04 -0.18 -0.04 7.75 7.56 2ojnA5 HIS 4 H 0.36 0.96 -0.10 -0.55 8.41 9.08 2ojnA5 HIS 4 HA 0.13 0.06 0.37 -0.75 4.63 4.45 2ojnA5 HIS 4 HB2 0.19 -0.01 0.08 -0.04 3.26 3.49 2ojnA5 HIS 4 HB3 0.11 0.00 0.03 -0.04 3.20 3.30 2ojnA5 HIS 4 HD2 0.08 -0.02 0.04 -0.04 6.97 7.02 2ojnA5 HIS 4 HE1 0.09 -0.06 0.02 -0.04 7.75 7.76 2ojnA5 ILE 5 H 0.28 -0.17 -0.57 -0.55 8.25 7.24 2ojnA5 ILE 5 HA 0.02 0.23 0.78 -0.75 4.18 4.45 2ojnA5 ILE 5 HB -0.21 0.03 -0.01 -0.04 1.89 1.66 2ojnA5 ILE 5 HG12 0.05 0.01 -0.02 -0.04 1.49 1.49 2ojnA5 ILE 5 HG13 0.15 -0.27 -0.01 -0.04 1.21 1.04 2ojnA5 ILE 5 HG23 0.02 0.01 -0.10 -0.04 0.93 0.81 2ojnA5 ILE 5 HD13 -1.31 0.01 -0.06 -0.04 0.88 -0.51 2ojnA5 PHE 6 H 0.28 -0.26 -0.24 -0.55 8.34 7.57 2ojnA5 PHE 6 HA -0.06 0.13 0.45 -0.75 4.62 4.39 2ojnA5 PHE 6 HB2 0.06 -0.28 0.17 -0.04 3.15 3.05 2ojnA5 PHE 6 HB3 -0.06 -0.02 0.19 -0.04 3.06 3.12 2ojnA5 PHE 6 HD2 -0.03 -0.09 0.02 -0.04 7.28 7.14 2ojnA5 PHE 6 HE2 0.01 0.02 -0.00 -0.04 7.38 7.37 2ojnA5 PHE 6 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 2ojnA5 ARG 7 H 0.38 0.01 0.03 -0.55 8.46 8.33 2ojnA5 ARG 7 HA 0.01 0.28 0.76 -0.75 4.34 4.64 2ojnA5 ARG 7 HB2 0.00 -0.01 0.17 -0.04 1.90 2.02 2ojnA5 ARG 7 HB3 -0.04 0.10 -0.10 -0.04 1.80 1.72 2ojnA5 ARG 7 HG2 0.00 0.02 -0.00 -0.04 1.67 1.66 2ojnA5 ARG 7 HG3 0.14 -0.13 0.02 -0.04 1.67 1.66 2ojnA5 ARG 7 HD2 0.13 -0.01 -0.32 -0.04 3.22 2.97 2ojnA5 ARG 7 HD3 0.05 0.01 0.07 -0.04 3.22 3.31 2ojnA5 PRO 8 HA -0.08 0.12 0.63 -0.51 4.44 4.61 2ojnA5 PRO 8 HB2 -0.40 0.03 -0.13 -0.04 2.28 1.74 2ojnA5 PRO 8 HB3 -0.43 0.01 0.03 -0.04 2.02 1.59 2ojnA5 PRO 8 HG2 -0.76 0.06 0.02 -0.04 2.03 1.30 2ojnA5 PRO 8 HG3 -1.53 -0.08 0.06 -0.04 2.03 0.44 2ojnA5 PRO 8 HD2 -0.06 0.41 -0.15 -0.04 3.68 3.84 2ojnA5 PRO 8 HD3 -0.01 -0.18 -0.01 -0.04 3.65 3.41 2ojnA5 ILE 9 H -0.02 0.13 0.09 -0.55 8.25 7.90 2ojnA5 ILE 9 HA -0.02 0.10 0.43 -0.75 4.18 3.94 2ojnA5 ILE 9 HB -0.01 -0.06 0.20 -0.04 1.89 1.98 2ojnA5 ILE 9 HG12 -0.05 0.04 0.02 -0.04 1.49 1.46 2ojnA5 ILE 9 HG13 -0.03 0.02 0.00 -0.04 1.21 1.16 2ojnA5 ILE 9 HG23 -0.04 0.01 0.04 -0.04 0.93 0.89 2ojnA5 ILE 9 HD13 -0.03 -0.00 0.04 -0.04 0.88 0.85 2ojnA5 VAL 10 H 0.06 0.45 0.16 -0.55 8.24 8.36 2ojnA5 VAL 10 HA 0.21 -0.02 0.25 -0.75 4.13 3.81 2ojnA5 VAL 10 HB 0.08 0.02 0.03 -0.04 2.12 2.21 2ojnA5 VAL 10 HG13 0.12 -0.06 -0.11 -0.04 0.97 0.89 2ojnA5 VAL 10 HG23 0.21 0.04 0.01 -0.04 0.95 1.16 2ojnA5 HIS 11 H 0.20 0.09 0.13 -0.55 8.41 8.28 2ojnA5 HIS 11 HA 0.03 0.22 0.43 -0.75 4.63 4.56 2ojnA5 HIS 11 HB2 0.03 0.09 0.20 -0.04 3.26 3.54 2ojnA5 HIS 11 HB3 0.03 -0.12 0.28 -0.04 3.20 3.34 2ojnA5 HIS 11 HD2 0.02 0.04 0.05 -0.04 6.97 7.03 2ojnA5 HIS 11 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 2ojnA5 VAL 12 H 0.34 0.21 0.14 -0.55 8.24 8.38 2ojnA5 VAL 12 HA 0.17 0.04 0.40 -0.75 4.13 3.98 2ojnA5 VAL 12 HB 0.07 0.02 0.04 -0.04 2.12 2.21 2ojnA5 VAL 12 HG13 0.08 0.03 0.10 -0.04 0.97 1.13 2ojnA5 VAL 12 HG23 0.04 0.01 0.05 -0.04 0.95 1.00 2ojnA5 GLY 13 H 0.12 -0.06 -0.99 -0.55 8.43 6.96 2ojnA5 GLY 13 HA2 0.07 0.03 0.23 -0.51 4.01 3.83 2ojnA5 GLY 13 HA3 0.08 0.03 0.12 -0.51 4.01 3.72 2ojnA5 LYS 14 H 0.05 0.85 -0.43 -0.55 8.42 8.34 2ojnA5 LYS 14 HA -0.08 0.06 0.49 -0.75 4.32 4.04 2ojnA5 LYS 14 HB2 -0.03 0.39 0.14 -0.04 1.87 2.32 2ojnA5 LYS 14 HB3 -0.05 -0.07 -0.06 -0.04 1.79 1.57 2ojnA5 LYS 14 HG2 -0.12 -0.03 -0.01 -0.04 1.46 1.26 2ojnA5 LYS 14 HG3 -0.30 -0.03 0.02 -0.04 1.46 1.11 2ojnA5 LYS 14 HD2 -0.04 0.32 -0.13 -0.04 1.69 1.80 2ojnA5 LYS 14 HD3 -0.10 -0.05 -0.03 -0.04 1.68 1.46 2ojnA5 LYS 14 HE2 -0.18 0.04 -0.22 -0.04 2.99 2.58 2ojnA5 LYS 14 HE3 -0.02 -0.11 -0.23 -0.04 2.99 2.60 2ojnA5 THR 15 H 0.06 0.08 -0.14 -0.55 8.28 7.74 2ojnA5 THR 15 HA 0.05 0.05 0.36 -0.75 4.39 4.09 2ojnA5 THR 15 HB 0.09 0.04 0.39 -0.04 4.32 4.79 2ojnA5 THR 15 HG23 0.05 0.00 -0.05 -0.04 1.22 1.19 2ojnA5 ILE 16 H 0.07 0.24 0.06 -0.55 8.25 8.06 2ojnA5 ILE 16 HA 0.04 -0.00 0.34 -0.75 4.18 3.80 2ojnA5 ILE 16 HB 0.03 0.01 0.05 -0.04 1.89 1.94 2ojnA5 ILE 16 HG12 0.06 -0.04 -0.10 -0.04 1.49 1.37 2ojnA5 ILE 16 HG13 0.09 0.04 -0.15 -0.04 1.21 1.15 2ojnA5 ILE 16 HG23 0.04 -0.02 0.04 -0.04 0.93 0.95 2ojnA5 ILE 16 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.78 2ojnA5 HIS 17 H 0.15 0.14 -1.20 -0.55 8.41 6.95 2ojnA5 HIS 17 HA 0.01 -0.01 0.51 -0.75 4.63 4.38 2ojnA5 HIS 17 HB2 0.01 0.09 0.16 -0.04 3.26 3.49 2ojnA5 HIS 17 HB3 0.01 0.06 0.28 -0.04 3.20 3.52 2ojnA5 HIS 17 HD2 0.01 -0.00 -0.00 -0.04 6.97 6.93 2ojnA5 HIS 17 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 2ojnA5 ARG 18 H 0.14 0.91 0.25 -0.55 8.46 9.21 2ojnA5 ARG 18 HA 0.17 0.00 0.50 -0.75 4.34 4.26 2ojnA5 ARG 18 HB2 0.05 0.01 0.12 -0.04 1.90 2.04 2ojnA5 ARG 18 HB3 0.06 0.05 0.18 -0.04 1.80 2.04 2ojnA5 ARG 18 HG2 0.05 -0.03 0.13 -0.04 1.67 1.78 2ojnA5 ARG 18 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 2ojnA5 ARG 18 HD2 0.04 0.09 -0.52 -0.04 3.22 2.78 2ojnA5 ARG 18 HD3 0.03 -0.13 -0.01 -0.04 3.22 3.07 2ojnA5 LEU 19 H 0.06 0.32 -0.52 -0.55 8.37 7.69 2ojnA5 LEU 19 HA 0.02 0.05 0.51 -0.75 4.35 4.18 2ojnA5 LEU 19 HB2 0.03 0.12 0.14 -0.04 1.64 1.89 2ojnA5 LEU 19 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 2ojnA5 LEU 19 HG 0.03 -0.00 -0.10 -0.04 1.64 1.52 2ojnA5 LEU 19 HD13 0.03 0.01 -0.20 -0.04 0.93 0.74 2ojnA5 LEU 19 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2ojnA5 VAL 20 H -0.00 0.39 0.01 -0.55 8.24 8.09 2ojnA5 VAL 20 HA -0.02 -0.02 0.32 -0.75 4.13 3.66 2ojnA5 VAL 20 HB -0.06 -0.05 0.08 -0.04 2.12 2.04 2ojnA5 VAL 20 HG13 -0.05 -0.02 0.19 -0.04 0.97 1.05 2ojnA5 VAL 20 HG23 -0.17 0.07 -0.07 -0.04 0.95 0.74 2ojnA5 THR 21 H -0.02 0.20 -0.54 -0.55 8.28 7.38 2ojnA5 THR 21 HA -0.02 0.02 0.49 -0.75 4.39 4.13 2ojnA5 THR 21 HB 0.06 -0.05 0.10 -0.04 4.32 4.39 2ojnA5 THR 21 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.18 2ojnA5 GLY 22 H 0.03 0.36 -0.13 -0.55 8.43 8.14 2ojnA5 GLY 22 HA2 0.02 0.03 0.22 -0.51 4.01 3.77 2ojnA5 GLY 22 HA3 0.01 0.18 0.69 -0.51 4.01 4.38