============================================================================= 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 1.998 17.740 1.833 -99.200 -91.000 PHE 2 1.000 3.764 11.122 1.551 -99.200 -91.000 HIS 3 0.900 0.087 16.024 6.959 -99.200 -91.000 HIS 4 0.900 -5.657 12.570 6.493 -99.200 -91.000 PHE 6 1.000 2.860 5.439 3.245 -99.200 -91.000 HIS 11 0.900 -3.922 -0.379 9.894 -99.200 -91.000 HIS 17 0.900 3.443 -6.696 1.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2josA9 PHE 1 HA -0.09 -0.02 0.16 -0.75 4.62 3.92 2josA9 PHE 1 HB2 -0.09 0.04 0.04 -0.04 3.15 3.11 2josA9 PHE 1 HB3 -0.17 -0.13 -0.08 -0.04 3.06 2.64 2josA9 PHE 1 HD2 -0.28 -0.10 0.03 -0.04 7.28 6.88 2josA9 PHE 1 HE2 -0.18 0.03 0.00 -0.04 7.38 7.19 2josA9 PHE 1 HZ -0.14 0.03 0.01 -0.04 7.32 7.17 2josA9 PHE 2 H -0.16 0.14 -0.04 -0.55 8.34 7.72 2josA9 PHE 2 HA 0.08 0.07 0.57 -0.75 4.62 4.58 2josA9 PHE 2 HB2 0.15 -0.15 0.10 -0.04 3.15 3.22 2josA9 PHE 2 HB3 0.07 0.22 -0.12 -0.04 3.06 3.19 2josA9 PHE 2 HD2 -0.04 0.02 -0.16 -0.04 7.28 7.06 2josA9 PHE 2 HE2 -0.17 0.04 -0.03 -0.04 7.38 7.18 2josA9 PHE 2 HZ -0.13 0.02 -0.02 -0.04 7.32 7.15 2josA9 HIS 3 H -0.02 0.21 0.07 -0.55 8.41 8.12 2josA9 HIS 3 HA -0.07 0.18 0.51 -0.75 4.63 4.49 2josA9 HIS 3 HB2 -0.30 -0.01 0.17 -0.04 3.26 3.09 2josA9 HIS 3 HB3 -0.08 0.06 0.03 -0.04 3.20 3.16 2josA9 HIS 3 HD2 -0.14 -0.02 -0.01 -0.04 6.97 6.76 2josA9 HIS 3 HE1 -0.12 0.03 0.01 -0.04 7.75 7.62 2josA9 HIS 4 H -0.41 0.12 0.05 -0.55 8.41 7.63 2josA9 HIS 4 HA 0.11 0.23 0.90 -0.75 4.63 5.11 2josA9 HIS 4 HB2 0.05 0.03 0.16 -0.04 3.26 3.47 2josA9 HIS 4 HB3 0.04 0.11 -0.01 -0.04 3.20 3.29 2josA9 HIS 4 HD2 0.06 0.03 -0.06 -0.04 6.97 6.96 2josA9 HIS 4 HE1 0.03 0.05 -0.03 -0.04 7.75 7.75 2josA9 ILE 5 H 0.08 0.04 -0.17 -0.55 8.25 7.65 2josA9 ILE 5 HA 0.12 0.23 0.70 -0.75 4.18 4.48 2josA9 ILE 5 HB 0.15 0.04 0.11 -0.04 1.89 2.14 2josA9 ILE 5 HG12 0.03 0.11 0.01 -0.04 1.49 1.60 2josA9 ILE 5 HG13 -0.06 -0.08 -0.13 -0.04 1.21 0.89 2josA9 ILE 5 HG23 0.09 0.03 0.08 -0.04 0.93 1.10 2josA9 ILE 5 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.75 2josA9 PHE 6 H 0.33 0.06 -0.24 -0.55 8.34 7.94 2josA9 PHE 6 HA 0.04 0.25 0.89 -0.75 4.62 5.04 2josA9 PHE 6 HB2 0.06 0.05 -0.02 -0.04 3.15 3.20 2josA9 PHE 6 HB3 0.28 0.16 0.02 -0.04 3.06 3.48 2josA9 PHE 6 HD2 0.03 0.03 -0.10 -0.04 7.28 7.19 2josA9 PHE 6 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 2josA9 PHE 6 HZ -0.02 0.02 -0.02 -0.04 7.32 7.25 2josA9 ARG 7 H 0.16 -0.02 -0.28 -0.55 8.46 7.77 2josA9 ARG 7 HA -0.10 0.19 0.52 -0.75 4.34 4.20 2josA9 ARG 7 HB2 0.14 0.13 0.16 -0.04 1.90 2.29 2josA9 ARG 7 HB3 0.08 0.04 0.03 -0.04 1.80 1.91 2josA9 ARG 7 HG2 -0.02 -0.02 0.09 -0.04 1.67 1.68 2josA9 ARG 7 HG3 0.03 0.03 0.10 -0.04 1.67 1.79 2josA9 ARG 7 HD2 0.06 0.06 0.07 -0.04 3.22 3.37 2josA9 ARG 7 HD3 0.06 -0.02 0.04 -0.04 3.22 3.26 2josA9 GLY 8 H -0.00 0.12 -0.42 -0.55 8.43 7.58 2josA9 GLY 8 HA2 -0.03 0.17 0.65 -0.51 4.01 4.29 2josA9 GLY 8 HA3 0.02 0.14 0.24 -0.51 4.01 3.89 2josA9 ILE 9 H -0.18 0.15 -0.51 -0.55 8.25 7.16 2josA9 ILE 9 HA -0.09 0.10 0.57 -0.75 4.18 4.01 2josA9 ILE 9 HB -0.23 0.10 0.10 -0.04 1.89 1.82 2josA9 ILE 9 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.42 2josA9 ILE 9 HG13 0.00 0.07 0.08 -0.04 1.21 1.33 2josA9 ILE 9 HG23 -0.12 -0.01 0.11 -0.04 0.93 0.87 2josA9 ILE 9 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.82 2josA9 VAL 10 H -0.31 0.13 -0.87 -0.55 8.24 6.64 2josA9 VAL 10 HA -0.26 0.14 0.53 -0.75 4.13 3.79 2josA9 VAL 10 HB -0.47 0.17 0.07 -0.04 2.12 1.85 2josA9 VAL 10 HG13 -0.23 0.00 -0.13 -0.04 0.97 0.57 2josA9 VAL 10 HG23 -0.34 0.03 0.02 -0.04 0.95 0.62 2josA9 HIS 11 H -0.36 0.21 -0.10 -0.55 8.41 7.61 2josA9 HIS 11 HA -0.03 0.12 0.41 -0.75 4.63 4.37 2josA9 HIS 11 HB2 -0.03 0.07 0.06 -0.04 3.26 3.32 2josA9 HIS 11 HB3 -0.02 0.03 0.06 -0.04 3.20 3.22 2josA9 HIS 11 HD2 -0.02 0.02 0.08 -0.04 6.97 7.01 2josA9 HIS 11 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 2josA9 VAL 12 H -0.03 0.11 -0.43 -0.55 8.24 7.34 2josA9 VAL 12 HA -0.01 0.12 0.45 -0.75 4.13 3.93 2josA9 VAL 12 HB -0.06 0.01 0.12 -0.04 2.12 2.15 2josA9 VAL 12 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.88 2josA9 VAL 12 HG23 -0.01 0.06 0.08 -0.04 0.95 1.04 2josA9 GLY 13 H -0.10 0.49 -0.05 -0.55 8.43 8.23 2josA9 GLY 13 HA2 -0.22 -0.01 0.35 -0.51 4.01 3.63 2josA9 GLY 13 HA3 -0.12 0.13 0.32 -0.51 4.01 3.83 2josA9 LYS 14 H -0.05 0.41 -0.55 -0.55 8.42 7.68 2josA9 LYS 14 HA 0.08 0.02 0.39 -0.75 4.32 4.04 2josA9 LYS 14 HB2 0.03 0.11 0.12 -0.04 1.87 2.08 2josA9 LYS 14 HB3 0.04 -0.03 -0.03 -0.04 1.79 1.73 2josA9 LYS 14 HG2 0.05 -0.04 0.00 -0.04 1.46 1.44 2josA9 LYS 14 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.39 2josA9 LYS 14 HD2 -0.04 0.09 -0.15 -0.04 1.69 1.55 2josA9 LYS 14 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 2josA9 LYS 14 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2josA9 LYS 14 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2josA9 THR 15 H -0.02 0.37 -0.33 -0.55 8.28 7.75 2josA9 THR 15 HA 0.00 0.01 0.43 -0.75 4.39 4.08 2josA9 THR 15 HB -0.01 0.23 0.38 -0.04 4.32 4.89 2josA9 THR 15 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 2josA9 ILE 16 H -0.10 0.45 -0.02 -0.55 8.25 8.03 2josA9 ILE 16 HA -0.04 0.05 0.31 -0.75 4.18 3.74 2josA9 ILE 16 HB -0.30 0.06 0.11 -0.04 1.89 1.71 2josA9 ILE 16 HG12 -0.08 -0.02 -0.01 -0.04 1.49 1.34 2josA9 ILE 16 HG13 -0.07 -0.03 0.02 -0.04 1.21 1.09 2josA9 ILE 16 HG23 -0.06 -0.00 -0.05 -0.04 0.93 0.78 2josA9 ILE 16 HD13 -0.14 -0.01 -0.17 -0.04 0.88 0.51 2josA9 HIS 17 H -0.24 0.53 -0.15 -0.55 8.41 8.00 2josA9 HIS 17 HA 0.00 -0.05 0.39 -0.75 4.63 4.23 2josA9 HIS 17 HB2 -0.00 0.11 0.09 -0.04 3.26 3.43 2josA9 HIS 17 HB3 0.00 -0.06 0.10 -0.04 3.20 3.20 2josA9 HIS 17 HD2 0.00 -0.03 -0.01 -0.04 6.97 6.88 2josA9 HIS 17 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.64 2josA9 ARG 18 H 0.04 0.29 -0.92 -0.55 8.46 7.31 2josA9 ARG 18 HA 0.04 -0.02 0.54 -0.75 4.34 4.16 2josA9 ARG 18 HB2 0.02 0.13 0.36 -0.04 1.90 2.37 2josA9 ARG 18 HB3 0.01 -0.07 0.04 -0.04 1.80 1.75 2josA9 ARG 18 HG2 0.02 -0.07 0.08 -0.04 1.67 1.66 2josA9 ARG 18 HG3 0.03 -0.03 0.06 -0.04 1.67 1.69 2josA9 ARG 18 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 2josA9 ARG 18 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 2josA9 LEU 19 H 0.02 0.54 -0.06 -0.55 8.37 8.32 2josA9 LEU 19 HA 0.02 0.15 0.76 -0.75 4.35 4.52 2josA9 LEU 19 HB2 0.00 0.01 -0.04 -0.04 1.64 1.57 2josA9 LEU 19 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 2josA9 LEU 19 HG 0.01 0.04 0.03 -0.04 1.64 1.68 2josA9 LEU 19 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 2josA9 LEU 19 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 2josA9 VAL 20 H 0.05 0.18 -0.24 -0.55 8.24 7.67 2josA9 VAL 20 HA 0.04 -0.01 0.33 -0.75 4.13 3.73 2josA9 VAL 20 HB 0.13 -0.05 0.06 -0.04 2.12 2.22 2josA9 VAL 20 HG13 0.05 0.03 0.09 -0.04 0.97 1.10 2josA9 VAL 20 HG23 0.05 -0.03 -0.09 -0.04 0.95 0.84 2josA9 THR 21 H 0.02 -0.04 -0.09 -0.55 8.28 7.63 2josA9 THR 21 HA 0.01 0.23 0.84 -0.75 4.39 4.71 2josA9 THR 21 HB 0.02 -0.01 -0.16 -0.04 4.32 4.13 2josA9 THR 21 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 2josA9 GLY 22 H 0.02 0.09 -0.05 -0.55 8.43 7.95 2josA9 GLY 22 HA2 0.01 0.19 0.33 -0.51 4.01 4.03 2josA9 GLY 22 HA3 0.01 0.05 0.15 -0.51 4.01 3.71