============================================================================= 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 -1.987 17.286 -1.365 -99.200 -91.000 PHE 2 1.000 0.319 9.482 -2.356 -99.200 -91.000 HIS 3 0.900 1.958 15.080 2.352 -99.200 -91.000 HIS 4 0.900 -2.495 12.537 9.072 -99.200 -91.000 PHE 6 1.000 2.627 5.247 3.315 -99.200 -91.000 HIS 11 0.900 -3.926 -0.366 9.880 -99.200 -91.000 HIS 17 0.900 3.467 -6.715 1.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2josA10 PHE 1 HA -0.05 -0.02 0.16 -0.75 4.62 3.95 2josA10 PHE 1 HB2 -0.33 -0.13 0.01 -0.04 3.15 2.66 2josA10 PHE 1 HB3 -0.21 0.04 0.05 -0.04 3.06 2.90 2josA10 PHE 1 HD2 -0.08 -0.06 -0.15 -0.04 7.28 6.94 2josA10 PHE 1 HE2 -0.05 0.03 0.00 -0.04 7.38 7.32 2josA10 PHE 1 HZ -0.05 0.03 0.00 -0.04 7.32 7.26 2josA10 PHE 2 H -0.71 0.12 -0.01 -0.55 8.34 7.19 2josA10 PHE 2 HA 0.23 0.32 0.90 -0.75 4.62 5.32 2josA10 PHE 2 HB2 0.17 -0.16 0.15 -0.04 3.15 3.26 2josA10 PHE 2 HB3 0.13 0.12 -0.02 -0.04 3.06 3.26 2josA10 PHE 2 HD2 0.15 -0.04 0.02 -0.04 7.28 7.36 2josA10 PHE 2 HE2 0.06 0.03 0.01 -0.04 7.38 7.44 2josA10 PHE 2 HZ 0.06 0.04 0.01 -0.04 7.32 7.38 2josA10 HIS 3 H 0.35 0.34 -0.22 -0.55 8.41 8.33 2josA10 HIS 3 HA -0.02 0.04 0.70 -0.75 4.63 4.60 2josA10 HIS 3 HB2 -0.44 0.06 0.07 -0.04 3.26 2.92 2josA10 HIS 3 HB3 -0.13 0.06 0.01 -0.04 3.20 3.10 2josA10 HIS 3 HD2 -0.21 0.03 -0.01 -0.04 6.97 6.73 2josA10 HIS 3 HE1 -0.20 0.02 -0.00 -0.04 7.75 7.52 2josA10 HIS 4 H 0.04 0.16 0.25 -0.55 8.41 8.31 2josA10 HIS 4 HA 0.03 0.01 0.35 -0.75 4.63 4.26 2josA10 HIS 4 HB2 0.01 -0.03 -0.36 -0.04 3.26 2.84 2josA10 HIS 4 HB3 0.06 0.17 0.24 -0.04 3.20 3.63 2josA10 HIS 4 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.92 2josA10 HIS 4 HE1 0.02 0.02 0.03 -0.04 7.75 7.77 2josA10 ILE 5 H 0.23 0.17 -0.51 -0.55 8.25 7.59 2josA10 ILE 5 HA 0.08 0.27 0.86 -0.75 4.18 4.64 2josA10 ILE 5 HB 0.29 -0.05 -0.13 -0.04 1.89 1.96 2josA10 ILE 5 HG12 0.13 0.03 -0.09 -0.04 1.49 1.52 2josA10 ILE 5 HG13 0.20 0.11 -0.46 -0.04 1.21 1.01 2josA10 ILE 5 HG23 0.12 0.01 -0.04 -0.04 0.93 0.97 2josA10 ILE 5 HD13 0.20 0.02 -0.01 -0.04 0.88 1.05 2josA10 PHE 6 H 0.34 0.14 0.13 -0.55 8.34 8.40 2josA10 PHE 6 HA 0.02 0.13 0.49 -0.75 4.62 4.50 2josA10 PHE 6 HB2 0.25 0.09 0.17 -0.04 3.15 3.62 2josA10 PHE 6 HB3 0.11 -0.04 0.17 -0.04 3.06 3.25 2josA10 PHE 6 HD2 -0.00 -0.01 -0.13 -0.04 7.28 7.10 2josA10 PHE 6 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.32 2josA10 PHE 6 HZ -0.00 0.04 -0.03 -0.04 7.32 7.29 2josA10 ARG 7 H 0.04 0.08 -0.60 -0.55 8.46 7.44 2josA10 ARG 7 HA -0.16 0.13 0.38 -0.75 4.34 3.92 2josA10 ARG 7 HB2 -0.10 -0.04 -0.01 -0.04 1.90 1.71 2josA10 ARG 7 HB3 -0.16 0.13 -0.11 -0.04 1.80 1.62 2josA10 ARG 7 HG2 -0.14 -0.02 0.13 -0.04 1.67 1.59 2josA10 ARG 7 HG3 -0.07 0.01 0.03 -0.04 1.67 1.60 2josA10 ARG 7 HD2 -0.18 0.05 -0.04 -0.04 3.22 3.01 2josA10 ARG 7 HD3 -0.07 0.00 -0.04 -0.04 3.22 3.07 2josA10 GLY 8 H -0.11 0.39 -0.47 -0.55 8.43 7.70 2josA10 GLY 8 HA2 -0.10 0.14 0.64 -0.51 4.01 4.18 2josA10 GLY 8 HA3 -0.05 0.13 0.29 -0.51 4.01 3.87 2josA10 ILE 9 H -0.29 0.27 -0.31 -0.55 8.25 7.37 2josA10 ILE 9 HA -0.16 0.09 0.61 -0.75 4.18 3.97 2josA10 ILE 9 HB -0.38 0.13 0.18 -0.04 1.89 1.77 2josA10 ILE 9 HG12 -0.10 0.02 -0.03 -0.04 1.49 1.34 2josA10 ILE 9 HG13 -0.11 0.02 0.03 -0.04 1.21 1.11 2josA10 ILE 9 HG23 -0.20 -0.01 0.12 -0.04 0.93 0.80 2josA10 ILE 9 HD13 -0.09 -0.00 0.03 -0.04 0.88 0.77 2josA10 VAL 10 H -0.38 0.16 -0.82 -0.55 8.24 6.65 2josA10 VAL 10 HA -0.29 0.12 0.54 -0.75 4.13 3.74 2josA10 VAL 10 HB -0.52 0.19 0.09 -0.04 2.12 1.83 2josA10 VAL 10 HG13 -0.23 -0.00 -0.11 -0.04 0.97 0.58 2josA10 VAL 10 HG23 -0.38 0.02 0.00 -0.04 0.95 0.55 2josA10 HIS 11 H -0.40 0.22 -0.08 -0.55 8.41 7.61 2josA10 HIS 11 HA -0.05 0.12 0.41 -0.75 4.63 4.34 2josA10 HIS 11 HB2 -0.06 0.07 0.07 -0.04 3.26 3.30 2josA10 HIS 11 HB3 -0.04 0.03 0.06 -0.04 3.20 3.21 2josA10 HIS 11 HD2 -0.05 0.03 0.09 -0.04 6.97 6.99 2josA10 HIS 11 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 2josA10 VAL 12 H -0.07 0.12 -0.42 -0.55 8.24 7.32 2josA10 VAL 12 HA -0.03 0.12 0.46 -0.75 4.13 3.92 2josA10 VAL 12 HB -0.10 0.00 0.14 -0.04 2.12 2.12 2josA10 VAL 12 HG13 -0.06 0.01 -0.03 -0.04 0.97 0.85 2josA10 VAL 12 HG23 -0.05 0.06 0.09 -0.04 0.95 1.02 2josA10 GLY 13 H -0.13 0.51 -0.03 -0.55 8.43 8.23 2josA10 GLY 13 HA2 -0.23 -0.01 0.36 -0.51 4.01 3.61 2josA10 GLY 13 HA3 -0.14 0.12 0.33 -0.51 4.01 3.81 2josA10 LYS 14 H -0.06 0.42 -0.54 -0.55 8.42 7.68 2josA10 LYS 14 HA 0.07 0.01 0.39 -0.75 4.32 4.04 2josA10 LYS 14 HB2 0.01 0.11 0.12 -0.04 1.87 2.06 2josA10 LYS 14 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.72 2josA10 LYS 14 HG2 0.04 -0.03 0.00 -0.04 1.46 1.43 2josA10 LYS 14 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.38 2josA10 LYS 14 HD2 -0.05 0.07 -0.14 -0.04 1.69 1.52 2josA10 LYS 14 HD3 0.03 -0.04 -0.07 -0.04 1.68 1.57 2josA10 LYS 14 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2josA10 LYS 14 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2josA10 THR 15 H -0.04 0.37 -0.32 -0.55 8.28 7.74 2josA10 THR 15 HA -0.01 0.01 0.44 -0.75 4.39 4.08 2josA10 THR 15 HB -0.02 0.23 0.39 -0.04 4.32 4.88 2josA10 THR 15 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.05 2josA10 ILE 16 H -0.11 0.45 -0.02 -0.55 8.25 8.02 2josA10 ILE 16 HA -0.05 0.05 0.31 -0.75 4.18 3.73 2josA10 ILE 16 HB -0.31 0.06 0.11 -0.04 1.89 1.70 2josA10 ILE 16 HG12 -0.09 -0.02 -0.01 -0.04 1.49 1.33 2josA10 ILE 16 HG13 -0.08 -0.03 0.02 -0.04 1.21 1.08 2josA10 ILE 16 HG23 -0.06 -0.00 -0.07 -0.04 0.93 0.75 2josA10 ILE 16 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.50 2josA10 HIS 17 H -0.25 0.53 -0.15 -0.55 8.41 8.00 2josA10 HIS 17 HA -0.00 -0.05 0.39 -0.75 4.63 4.22 2josA10 HIS 17 HB2 -0.01 0.12 0.09 -0.04 3.26 3.43 2josA10 HIS 17 HB3 -0.00 -0.06 0.10 -0.04 3.20 3.20 2josA10 HIS 17 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.88 2josA10 HIS 17 HE1 -0.00 -0.06 -0.01 -0.04 7.75 7.64 2josA10 ARG 18 H 0.03 0.29 -0.92 -0.55 8.46 7.31 2josA10 ARG 18 HA 0.04 -0.01 0.54 -0.75 4.34 4.15 2josA10 ARG 18 HB2 0.01 0.13 0.37 -0.04 1.90 2.37 2josA10 ARG 18 HB3 0.01 -0.07 0.04 -0.04 1.80 1.74 2josA10 ARG 18 HG2 0.01 -0.08 0.04 -0.04 1.67 1.61 2josA10 ARG 18 HG3 0.02 -0.04 0.11 -0.04 1.67 1.72 2josA10 ARG 18 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 2josA10 ARG 18 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.06 2josA10 LEU 19 H 0.01 0.54 -0.06 -0.55 8.37 8.33 2josA10 LEU 19 HA 0.01 0.15 0.77 -0.75 4.35 4.52 2josA10 LEU 19 HB2 -0.00 0.01 -0.04 -0.04 1.64 1.57 2josA10 LEU 19 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 2josA10 LEU 19 HG -0.00 -0.07 -0.03 -0.04 1.64 1.50 2josA10 LEU 19 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 2josA10 LEU 19 HD23 0.00 0.06 -0.11 -0.04 0.89 0.81 2josA10 VAL 20 H 0.04 0.17 -0.24 -0.55 8.24 7.67 2josA10 VAL 20 HA 0.03 -0.00 0.33 -0.75 4.13 3.74 2josA10 VAL 20 HB 0.13 -0.04 0.06 -0.04 2.12 2.22 2josA10 VAL 20 HG13 0.05 0.02 0.09 -0.04 0.97 1.09 2josA10 VAL 20 HG23 0.05 -0.02 -0.11 -0.04 0.95 0.83 2josA10 THR 21 H 0.02 -0.08 -0.09 -0.55 8.28 7.59 2josA10 THR 21 HA 0.01 0.24 0.84 -0.75 4.39 4.72 2josA10 THR 21 HB 0.01 -0.02 -0.16 -0.04 4.32 4.11 2josA10 THR 21 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.04 2josA10 GLY 22 H 0.01 0.03 -0.05 -0.55 8.43 7.89 2josA10 GLY 22 HA2 0.01 0.13 0.13 -0.51 4.01 3.77 2josA10 GLY 22 HA3 0.01 0.14 0.33 -0.51 4.01 3.98