============================================================================= 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 4.402 18.420 5.234 -99.200 -91.000 PHE 2 1.000 2.612 9.980 4.406 -99.200 -91.000 HIS 3 0.900 -5.540 16.100 7.157 -99.200 -91.000 HIS 4 0.900 -5.844 11.032 10.057 -99.200 -91.000 PHE 6 1.000 2.611 4.730 2.731 -99.200 -91.000 HIS 11 0.900 -3.624 -0.277 10.003 -99.200 -91.000 HIS 17 0.900 3.080 -6.367 1.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2josA5 PHE 1 HA -0.08 -0.13 0.22 -0.75 4.62 3.87 2josA5 PHE 1 HB2 -0.25 0.01 0.05 -0.04 3.15 2.92 2josA5 PHE 1 HB3 -0.13 0.01 -0.09 -0.04 3.06 2.80 2josA5 PHE 1 HD2 -0.07 -0.03 0.02 -0.04 7.28 7.16 2josA5 PHE 1 HE2 -0.04 0.01 0.01 -0.04 7.38 7.32 2josA5 PHE 1 HZ -0.03 0.02 0.01 -0.04 7.32 7.27 2josA5 PHE 2 H 0.27 0.01 0.07 -0.55 8.34 8.14 2josA5 PHE 2 HA 0.15 0.16 0.45 -0.75 4.62 4.62 2josA5 PHE 2 HB2 0.14 -0.01 -0.07 -0.04 3.15 3.16 2josA5 PHE 2 HB3 0.15 -0.33 -0.00 -0.04 3.06 2.84 2josA5 PHE 2 HD2 0.10 -0.07 0.04 -0.04 7.28 7.31 2josA5 PHE 2 HE2 -0.05 -0.00 0.02 -0.04 7.38 7.31 2josA5 PHE 2 HZ -0.33 0.01 0.02 -0.04 7.32 6.97 2josA5 HIS 3 H 0.35 0.10 0.14 -0.55 8.41 8.46 2josA5 HIS 3 HA 0.11 0.03 0.35 -0.75 4.63 4.37 2josA5 HIS 3 HB2 0.08 -0.05 -0.01 -0.04 3.26 3.25 2josA5 HIS 3 HB3 0.08 0.19 -0.07 -0.04 3.20 3.36 2josA5 HIS 3 HD2 -0.05 -0.03 0.04 -0.04 6.97 6.89 2josA5 HIS 3 HE1 -0.04 0.01 0.04 -0.04 7.75 7.71 2josA5 HIS 4 H 0.34 -0.06 -0.16 -0.55 8.41 7.99 2josA5 HIS 4 HA -0.01 -0.13 0.30 -0.75 4.63 4.04 2josA5 HIS 4 HB2 -0.16 0.33 0.21 -0.04 3.26 3.60 2josA5 HIS 4 HB3 -0.06 -0.00 0.09 -0.04 3.20 3.19 2josA5 HIS 4 HD2 -0.02 -0.14 -0.03 -0.04 6.97 6.73 2josA5 HIS 4 HE1 -0.04 0.03 -0.02 -0.04 7.75 7.67 2josA5 ILE 5 H 0.07 -0.24 -0.03 -0.55 8.25 7.49 2josA5 ILE 5 HA 0.08 0.26 0.71 -0.75 4.18 4.47 2josA5 ILE 5 HB 0.31 -0.15 0.08 -0.04 1.89 2.09 2josA5 ILE 5 HG12 0.14 -0.01 0.08 -0.04 1.49 1.65 2josA5 ILE 5 HG13 0.20 0.23 -0.77 -0.04 1.21 0.83 2josA5 ILE 5 HG23 0.18 0.01 -0.05 -0.04 0.93 1.03 2josA5 ILE 5 HD13 0.19 -0.04 -0.00 -0.04 0.88 0.98 2josA5 PHE 6 H -0.05 0.25 0.18 -0.55 8.34 8.17 2josA5 PHE 6 HA -0.16 0.17 0.57 -0.75 4.62 4.45 2josA5 PHE 6 HB2 -0.24 0.10 0.14 -0.04 3.15 3.11 2josA5 PHE 6 HB3 -1.48 0.02 0.10 -0.04 3.06 1.66 2josA5 PHE 6 HD2 -0.30 -0.00 -0.10 -0.04 7.28 6.84 2josA5 PHE 6 HE2 -0.06 0.03 -0.02 -0.04 7.38 7.29 2josA5 PHE 6 HZ -0.03 0.04 -0.02 -0.04 7.32 7.27 2josA5 ARG 7 H -0.20 -0.10 -0.16 -0.55 8.46 7.44 2josA5 ARG 7 HA -0.24 0.18 0.39 -0.75 4.34 3.91 2josA5 ARG 7 HB2 -0.11 -0.16 0.06 -0.04 1.90 1.65 2josA5 ARG 7 HB3 -0.16 0.11 -0.00 -0.04 1.80 1.71 2josA5 ARG 7 HG2 -0.13 0.02 0.01 -0.04 1.67 1.52 2josA5 ARG 7 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 2josA5 ARG 7 HD2 -0.06 0.03 0.02 -0.04 3.22 3.17 2josA5 ARG 7 HD3 -0.07 0.03 0.04 -0.04 3.22 3.19 2josA5 GLY 8 H -0.18 0.23 -0.56 -0.55 8.43 7.37 2josA5 GLY 8 HA2 -0.14 0.14 0.62 -0.51 4.01 4.12 2josA5 GLY 8 HA3 -0.11 0.15 0.23 -0.51 4.01 3.77 2josA5 ILE 9 H -0.37 0.23 -0.28 -0.55 8.25 7.28 2josA5 ILE 9 HA -0.22 0.09 0.62 -0.75 4.18 3.91 2josA5 ILE 9 HB -0.60 0.10 0.19 -0.04 1.89 1.54 2josA5 ILE 9 HG12 -0.14 0.00 -0.02 -0.04 1.49 1.29 2josA5 ILE 9 HG13 -0.10 0.03 0.04 -0.04 1.21 1.14 2josA5 ILE 9 HG23 -0.30 -0.01 0.13 -0.04 0.93 0.71 2josA5 ILE 9 HD13 -0.09 -0.00 0.03 -0.04 0.88 0.78 2josA5 VAL 10 H -0.43 0.13 -0.83 -0.55 8.24 6.56 2josA5 VAL 10 HA -0.34 0.14 0.58 -0.75 4.13 3.76 2josA5 VAL 10 HB -0.58 0.16 0.10 -0.04 2.12 1.76 2josA5 VAL 10 HG13 -0.24 -0.00 -0.07 -0.04 0.97 0.61 2josA5 VAL 10 HG23 -0.35 0.04 0.01 -0.04 0.95 0.61 2josA5 HIS 11 H -0.46 0.21 -0.05 -0.55 8.41 7.56 2josA5 HIS 11 HA -0.08 0.12 0.42 -0.75 4.63 4.33 2josA5 HIS 11 HB2 -0.09 0.06 0.07 -0.04 3.26 3.27 2josA5 HIS 11 HB3 -0.07 0.04 0.06 -0.04 3.20 3.19 2josA5 HIS 11 HD2 -0.09 0.01 0.08 -0.04 6.97 6.94 2josA5 HIS 11 HE1 -0.05 0.01 -0.00 -0.04 7.75 7.66 2josA5 VAL 12 H -0.10 0.15 -0.36 -0.55 8.24 7.38 2josA5 VAL 12 HA -0.06 0.12 0.47 -0.75 4.13 3.91 2josA5 VAL 12 HB -0.13 -0.03 0.13 -0.04 2.12 2.05 2josA5 VAL 12 HG13 -0.07 0.01 -0.02 -0.04 0.97 0.85 2josA5 VAL 12 HG23 -0.07 0.01 0.08 -0.04 0.95 0.94 2josA5 GLY 13 H -0.19 0.44 -0.09 -0.55 8.43 8.04 2josA5 GLY 13 HA2 -0.31 -0.01 0.36 -0.51 4.01 3.54 2josA5 GLY 13 HA3 -0.23 0.15 0.34 -0.51 4.01 3.76 2josA5 LYS 14 H -0.12 0.41 -0.56 -0.55 8.42 7.59 2josA5 LYS 14 HA 0.01 0.02 0.40 -0.75 4.32 3.99 2josA5 LYS 14 HB2 -0.02 0.10 0.12 -0.04 1.87 2.03 2josA5 LYS 14 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 2josA5 LYS 14 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 2josA5 LYS 14 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 2josA5 LYS 14 HD2 -0.05 0.08 -0.18 -0.04 1.69 1.50 2josA5 LYS 14 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 2josA5 LYS 14 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2josA5 LYS 14 HE3 -0.04 -0.06 -0.04 -0.04 2.99 2.81 2josA5 THR 15 H -0.07 0.37 -0.29 -0.55 8.28 7.74 2josA5 THR 15 HA -0.02 0.01 0.43 -0.75 4.39 4.05 2josA5 THR 15 HB -0.04 0.23 0.39 -0.04 4.32 4.86 2josA5 THR 15 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 2josA5 ILE 16 H -0.13 0.47 -0.02 -0.55 8.25 8.02 2josA5 ILE 16 HA -0.04 0.04 0.35 -0.75 4.18 3.78 2josA5 ILE 16 HB -0.26 0.07 0.12 -0.04 1.89 1.78 2josA5 ILE 16 HG12 -0.07 -0.01 -0.01 -0.04 1.49 1.36 2josA5 ILE 16 HG13 -0.08 -0.04 0.03 -0.04 1.21 1.08 2josA5 ILE 16 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2josA5 ILE 16 HD13 -0.18 -0.01 -0.17 -0.04 0.88 0.49 2josA5 HIS 17 H -0.28 0.56 -0.12 -0.55 8.41 8.03 2josA5 HIS 17 HA -0.00 -0.04 0.40 -0.75 4.63 4.23 2josA5 HIS 17 HB2 -0.01 0.11 0.10 -0.04 3.26 3.42 2josA5 HIS 17 HB3 -0.00 -0.06 0.12 -0.04 3.20 3.22 2josA5 HIS 17 HD2 -0.00 -0.06 -0.02 -0.04 6.97 6.84 2josA5 HIS 17 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 2josA5 ARG 18 H 0.02 0.31 -0.98 -0.55 8.46 7.26 2josA5 ARG 18 HA 0.04 0.02 0.63 -0.75 4.34 4.28 2josA5 ARG 18 HB2 0.01 0.16 0.34 -0.04 1.90 2.37 2josA5 ARG 18 HB3 0.00 -0.08 0.03 -0.04 1.80 1.71 2josA5 ARG 18 HG2 0.01 -0.06 0.10 -0.04 1.67 1.68 2josA5 ARG 18 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 2josA5 ARG 18 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.08 2josA5 ARG 18 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2josA5 LEU 19 H 0.02 0.58 0.06 -0.55 8.37 8.48 2josA5 LEU 19 HA 0.01 0.14 0.88 -0.75 4.35 4.63 2josA5 LEU 19 HB2 -0.00 0.06 0.05 -0.04 1.64 1.71 2josA5 LEU 19 HB3 0.00 -0.03 0.08 -0.04 1.64 1.66 2josA5 LEU 19 HG -0.00 -0.03 0.00 -0.04 1.64 1.56 2josA5 LEU 19 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 2josA5 LEU 19 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 2josA5 VAL 20 H 0.05 0.24 -0.16 -0.55 8.24 7.82 2josA5 VAL 20 HA 0.04 0.03 0.37 -0.75 4.13 3.81 2josA5 VAL 20 HB 0.11 -0.03 0.03 -0.04 2.12 2.19 2josA5 VAL 20 HG13 0.05 -0.01 0.07 -0.04 0.97 1.04 2josA5 VAL 20 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 2josA5 THR 21 H 0.02 0.19 -0.20 -0.55 8.28 7.74 2josA5 THR 21 HA 0.01 0.05 0.32 -0.75 4.39 4.02 2josA5 THR 21 HB 0.01 0.02 0.06 -0.04 4.32 4.37 2josA5 THR 21 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.01 2josA5 GLY 22 H 0.01 0.33 -1.40 -0.55 8.43 6.83 2josA5 GLY 22 HA2 0.01 0.05 0.16 -0.51 4.01 3.72 2josA5 GLY 22 HA3 0.01 0.02 0.12 -0.51 4.01 3.65