============================================================================= 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 -4.560 20.670 2.606 -99.200 -91.000 PHE 2 1.000 -2.591 15.371 1.072 -99.200 -91.000 HIS 3 0.900 -3.170 13.875 11.513 -99.200 -91.000 HIS 4 0.900 -4.658 7.543 10.778 -99.200 -91.000 PHE 6 1.000 1.897 6.754 0.839 -99.200 -91.000 HIS 11 0.900 -3.703 -0.413 9.985 -99.200 -91.000 HIS 17 0.900 3.180 -6.485 1.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2josA4 PHE 1 HA -0.35 0.02 0.22 -0.75 4.62 3.75 2josA4 PHE 1 HB2 -0.36 -0.06 0.07 -0.04 3.15 2.75 2josA4 PHE 1 HB3 -1.73 0.02 -0.09 -0.04 3.06 1.22 2josA4 PHE 1 HD2 -0.25 -0.01 0.02 -0.04 7.28 7.00 2josA4 PHE 1 HE2 -0.05 0.01 0.01 -0.04 7.38 7.31 2josA4 PHE 1 HZ -0.04 0.02 0.01 -0.04 7.32 7.27 2josA4 PHE 2 H 0.09 0.20 -0.01 -0.55 8.34 8.07 2josA4 PHE 2 HA 0.14 0.19 0.78 -0.75 4.62 4.98 2josA4 PHE 2 HB2 0.09 0.04 0.14 -0.04 3.15 3.38 2josA4 PHE 2 HB3 0.11 -0.12 0.16 -0.04 3.06 3.17 2josA4 PHE 2 HD2 0.09 0.02 -0.04 -0.04 7.28 7.30 2josA4 PHE 2 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.29 2josA4 PHE 2 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 2josA4 HIS 3 H 0.22 0.25 -0.13 -0.55 8.41 8.20 2josA4 HIS 3 HA 0.12 0.10 0.43 -0.75 4.63 4.53 2josA4 HIS 3 HB2 0.06 0.08 0.10 -0.04 3.26 3.46 2josA4 HIS 3 HB3 0.11 -0.05 0.10 -0.04 3.20 3.31 2josA4 HIS 3 HD2 0.05 0.02 0.02 -0.04 6.97 7.01 2josA4 HIS 3 HE1 0.08 0.01 -0.02 -0.04 7.75 7.78 2josA4 HIS 4 H 0.31 0.17 -0.11 -0.55 8.41 8.24 2josA4 HIS 4 HA 0.10 0.18 0.89 -0.75 4.63 5.04 2josA4 HIS 4 HB2 0.15 -0.00 0.07 -0.04 3.26 3.43 2josA4 HIS 4 HB3 0.10 0.04 0.20 -0.04 3.20 3.49 2josA4 HIS 4 HD2 0.18 0.01 -0.14 -0.04 6.97 6.98 2josA4 HIS 4 HE1 0.11 0.02 -0.04 -0.04 7.75 7.80 2josA4 ILE 5 H 0.12 0.29 -0.34 -0.55 8.25 7.77 2josA4 ILE 5 HA 0.11 0.30 0.96 -0.75 4.18 4.79 2josA4 ILE 5 HB 0.25 0.02 0.12 -0.04 1.89 2.24 2josA4 ILE 5 HG12 0.23 -0.19 -0.39 -0.04 1.49 1.10 2josA4 ILE 5 HG13 0.38 0.15 0.06 -0.04 1.21 1.76 2josA4 ILE 5 HG23 0.12 0.01 -0.05 -0.04 0.93 0.98 2josA4 ILE 5 HD13 0.14 0.06 -0.00 -0.04 0.88 1.03 2josA4 PHE 6 H 0.22 0.28 0.15 -0.55 8.34 8.43 2josA4 PHE 6 HA -0.03 0.11 0.41 -0.75 4.62 4.35 2josA4 PHE 6 HB2 -0.05 0.03 0.18 -0.04 3.15 3.27 2josA4 PHE 6 HB3 -0.06 0.07 -0.01 -0.04 3.06 3.02 2josA4 PHE 6 HD2 -0.08 -0.01 0.05 -0.04 7.28 7.20 2josA4 PHE 6 HE2 -0.05 0.02 0.02 -0.04 7.38 7.32 2josA4 PHE 6 HZ -0.04 0.02 0.01 -0.04 7.32 7.28 2josA4 ARG 7 H 0.02 -0.01 -0.56 -0.55 8.46 7.36 2josA4 ARG 7 HA -0.04 0.18 0.54 -0.75 4.34 4.26 2josA4 ARG 7 HB2 -0.34 -0.04 0.05 -0.04 1.90 1.53 2josA4 ARG 7 HB3 -0.39 0.03 -0.00 -0.04 1.80 1.41 2josA4 ARG 7 HG2 -0.08 0.01 0.01 -0.04 1.67 1.56 2josA4 ARG 7 HG3 -0.11 0.06 0.05 -0.04 1.67 1.63 2josA4 ARG 7 HD2 -0.28 -0.01 0.02 -0.04 3.22 2.91 2josA4 ARG 7 HD3 -0.11 -0.00 0.03 -0.04 3.22 3.10 2josA4 GLY 8 H -0.03 0.49 -0.36 -0.55 8.43 7.99 2josA4 GLY 8 HA2 0.04 0.09 0.52 -0.51 4.01 4.15 2josA4 GLY 8 HA3 0.05 0.15 0.27 -0.51 4.01 3.97 2josA4 ILE 9 H -0.07 0.26 -0.42 -0.55 8.25 7.46 2josA4 ILE 9 HA -0.07 0.09 0.57 -0.75 4.18 4.02 2josA4 ILE 9 HB -0.25 0.15 0.10 -0.04 1.89 1.84 2josA4 ILE 9 HG12 -0.14 0.03 -0.06 -0.04 1.49 1.28 2josA4 ILE 9 HG13 -0.28 0.02 0.01 -0.04 1.21 0.92 2josA4 ILE 9 HG23 -0.16 -0.01 0.10 -0.04 0.93 0.81 2josA4 ILE 9 HD13 -0.09 0.00 0.00 -0.04 0.88 0.75 2josA4 VAL 10 H -0.14 0.23 -0.84 -0.55 8.24 6.94 2josA4 VAL 10 HA -0.07 0.12 0.54 -0.75 4.13 3.97 2josA4 VAL 10 HB -0.37 0.22 0.15 -0.04 2.12 2.08 2josA4 VAL 10 HG13 -0.16 -0.01 -0.08 -0.04 0.97 0.68 2josA4 VAL 10 HG23 -0.06 -0.01 0.05 -0.04 0.95 0.89 2josA4 HIS 11 H -0.30 0.23 -0.06 -0.55 8.41 7.74 2josA4 HIS 11 HA 0.00 0.11 0.40 -0.75 4.63 4.38 2josA4 HIS 11 HB2 0.01 0.07 0.06 -0.04 3.26 3.37 2josA4 HIS 11 HB3 0.01 0.03 0.06 -0.04 3.20 3.26 2josA4 HIS 11 HD2 0.05 0.03 0.08 -0.04 6.97 7.08 2josA4 HIS 11 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 2josA4 VAL 12 H 0.01 0.12 -0.48 -0.55 8.24 7.34 2josA4 VAL 12 HA -0.00 0.11 0.47 -0.75 4.13 3.95 2josA4 VAL 12 HB -0.06 0.02 0.13 -0.04 2.12 2.17 2josA4 VAL 12 HG13 -0.04 0.00 -0.02 -0.04 0.97 0.87 2josA4 VAL 12 HG23 0.00 0.06 0.08 -0.04 0.95 1.05 2josA4 GLY 13 H -0.08 0.53 -0.03 -0.55 8.43 8.30 2josA4 GLY 13 HA2 -0.27 -0.01 0.36 -0.51 4.01 3.57 2josA4 GLY 13 HA3 -0.15 0.12 0.34 -0.51 4.01 3.81 2josA4 LYS 14 H -0.05 0.42 -0.56 -0.55 8.42 7.68 2josA4 LYS 14 HA 0.04 0.02 0.41 -0.75 4.32 4.03 2josA4 LYS 14 HB2 0.04 0.12 0.11 -0.04 1.87 2.10 2josA4 LYS 14 HB3 0.05 -0.02 -0.04 -0.04 1.79 1.74 2josA4 LYS 14 HG2 0.06 -0.03 -0.00 -0.04 1.46 1.46 2josA4 LYS 14 HG3 0.06 -0.06 -0.02 -0.04 1.46 1.40 2josA4 LYS 14 HD2 0.01 0.13 -0.17 -0.04 1.69 1.62 2josA4 LYS 14 HD3 0.06 -0.04 -0.06 -0.04 1.68 1.60 2josA4 LYS 14 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 2josA4 LYS 14 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95 2josA4 THR 15 H -0.03 0.38 -0.26 -0.55 8.28 7.82 2josA4 THR 15 HA 0.01 0.02 0.43 -0.75 4.39 4.09 2josA4 THR 15 HB -0.00 0.24 0.39 -0.04 4.32 4.90 2josA4 THR 15 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.07 2josA4 ILE 16 H -0.11 0.47 -0.03 -0.55 8.25 8.04 2josA4 ILE 16 HA -0.02 0.04 0.36 -0.75 4.18 3.80 2josA4 ILE 16 HB -0.25 0.07 0.11 -0.04 1.89 1.79 2josA4 ILE 16 HG12 -0.06 -0.01 -0.01 -0.04 1.49 1.37 2josA4 ILE 16 HG13 -0.06 -0.03 0.03 -0.04 1.21 1.10 2josA4 ILE 16 HG23 -0.00 -0.00 -0.04 -0.04 0.93 0.84 2josA4 ILE 16 HD13 -0.15 -0.01 -0.17 -0.04 0.88 0.50 2josA4 HIS 17 H -0.26 0.55 -0.12 -0.55 8.41 8.04 2josA4 HIS 17 HA 0.01 -0.04 0.40 -0.75 4.63 4.24 2josA4 HIS 17 HB2 0.01 0.11 0.10 -0.04 3.26 3.44 2josA4 HIS 17 HB3 0.01 -0.06 0.12 -0.04 3.20 3.23 2josA4 HIS 17 HD2 0.00 -0.06 -0.02 -0.04 6.97 6.85 2josA4 HIS 17 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.64 2josA4 ARG 18 H 0.04 0.30 -0.99 -0.55 8.46 7.25 2josA4 ARG 18 HA 0.05 0.02 0.63 -0.75 4.34 4.29 2josA4 ARG 18 HB2 0.03 0.15 0.34 -0.04 1.90 2.38 2josA4 ARG 18 HB3 0.02 -0.08 0.03 -0.04 1.80 1.74 2josA4 ARG 18 HG2 0.03 -0.06 0.10 -0.04 1.67 1.69 2josA4 ARG 18 HG3 0.04 -0.02 0.03 -0.04 1.67 1.68 2josA4 ARG 18 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 2josA4 ARG 18 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 2josA4 LEU 19 H 0.03 0.56 0.07 -0.55 8.37 8.48 2josA4 LEU 19 HA 0.02 0.19 0.88 -0.75 4.35 4.68 2josA4 LEU 19 HB2 0.01 0.05 0.05 -0.04 1.64 1.71 2josA4 LEU 19 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 2josA4 LEU 19 HG 0.01 0.07 0.06 -0.04 1.64 1.74 2josA4 LEU 19 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.82 2josA4 LEU 19 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 2josA4 VAL 20 H 0.05 0.24 -0.15 -0.55 8.24 7.83 2josA4 VAL 20 HA 0.04 0.02 0.36 -0.75 4.13 3.80 2josA4 VAL 20 HB 0.12 -0.03 0.02 -0.04 2.12 2.19 2josA4 VAL 20 HG13 0.05 -0.01 0.07 -0.04 0.97 1.05 2josA4 VAL 20 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 2josA4 THR 21 H 0.03 0.19 -0.20 -0.55 8.28 7.75 2josA4 THR 21 HA 0.01 0.03 0.32 -0.75 4.39 4.00 2josA4 THR 21 HB 0.02 0.01 0.06 -0.04 4.32 4.36 2josA4 THR 21 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 2josA4 GLY 22 H 0.02 0.33 -1.39 -0.55 8.43 6.83 2josA4 GLY 22 HA2 0.01 0.05 0.16 -0.51 4.01 3.72 2josA4 GLY 22 HA3 0.01 0.02 0.12 -0.51 4.01 3.65