============================================================================= 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 2.464 19.833 2.333 -99.200 -91.000 PHE 2 1.000 2.421 13.616 1.952 -99.200 -91.000 HIS 3 0.900 3.408 13.857 8.615 -99.200 -91.000 HIS 4 0.900 -5.208 12.878 8.373 -99.200 -91.000 PHE 6 1.000 2.523 4.894 3.743 -99.200 -91.000 HIS 11 0.900 -3.210 0.084 9.675 -99.200 -91.000 HIS 17 0.900 3.060 -6.461 0.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2josA7 PHE 1 HA -0.08 -0.07 0.20 -0.75 4.62 3.92 2josA7 PHE 1 HB2 -0.49 0.01 0.08 -0.04 3.15 2.72 2josA7 PHE 1 HB3 -0.99 0.01 -0.00 -0.04 3.06 2.03 2josA7 PHE 1 HD2 0.08 -0.01 0.01 -0.04 7.28 7.32 2josA7 PHE 1 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 2josA7 PHE 1 HZ 0.02 0.02 0.01 -0.04 7.32 7.32 2josA7 PHE 2 H 0.11 0.14 0.08 -0.55 8.34 8.12 2josA7 PHE 2 HA 0.06 -0.03 0.35 -0.75 4.62 4.25 2josA7 PHE 2 HB2 0.04 -0.14 0.25 -0.04 3.15 3.25 2josA7 PHE 2 HB3 0.02 0.04 0.07 -0.04 3.06 3.15 2josA7 PHE 2 HD2 0.00 -0.10 -0.05 -0.04 7.28 7.09 2josA7 PHE 2 HE2 0.08 -0.02 -0.04 -0.04 7.38 7.37 2josA7 PHE 2 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2josA7 HIS 3 H 0.20 0.17 -0.32 -0.55 8.41 7.92 2josA7 HIS 3 HA 0.04 0.21 0.76 -0.75 4.63 4.89 2josA7 HIS 3 HB2 -0.02 0.07 -0.04 -0.04 3.26 3.23 2josA7 HIS 3 HB3 0.02 -0.02 0.12 -0.04 3.20 3.28 2josA7 HIS 3 HD2 -0.09 0.04 -0.01 -0.04 6.97 6.88 2josA7 HIS 3 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.67 2josA7 HIS 4 H 0.24 -0.10 -0.52 -0.55 8.41 7.48 2josA7 HIS 4 HA 0.12 0.09 0.34 -0.75 4.63 4.43 2josA7 HIS 4 HB2 0.07 0.02 0.17 -0.04 3.26 3.49 2josA7 HIS 4 HB3 0.08 0.25 -0.18 -0.04 3.20 3.31 2josA7 HIS 4 HD2 0.08 -0.18 -0.18 -0.04 6.97 6.65 2josA7 HIS 4 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 2josA7 ILE 5 H 0.15 0.08 0.05 -0.55 8.25 7.99 2josA7 ILE 5 HA -0.10 0.32 1.01 -0.75 4.18 4.65 2josA7 ILE 5 HB 0.11 -0.02 0.14 -0.04 1.89 2.08 2josA7 ILE 5 HG12 -0.18 0.10 0.01 -0.04 1.49 1.39 2josA7 ILE 5 HG13 -0.35 -0.08 -0.37 -0.04 1.21 0.37 2josA7 ILE 5 HG23 0.01 0.02 -0.02 -0.04 0.93 0.89 2josA7 ILE 5 HD13 0.03 0.00 0.03 -0.04 0.88 0.90 2josA7 PHE 6 H 0.27 0.17 0.18 -0.55 8.34 8.41 2josA7 PHE 6 HA -0.01 0.11 0.55 -0.75 4.62 4.51 2josA7 PHE 6 HB2 0.04 0.08 0.15 -0.04 3.15 3.37 2josA7 PHE 6 HB3 0.08 0.07 0.11 -0.04 3.06 3.28 2josA7 PHE 6 HD2 -0.00 0.01 -0.14 -0.04 7.28 7.10 2josA7 PHE 6 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.33 2josA7 PHE 6 HZ -0.00 0.04 -0.03 -0.04 7.32 7.29 2josA7 ARG 7 H 0.11 0.02 -0.57 -0.55 8.46 7.47 2josA7 ARG 7 HA -0.02 0.15 0.35 -0.75 4.34 4.06 2josA7 ARG 7 HB2 0.13 -0.02 -0.05 -0.04 1.90 1.91 2josA7 ARG 7 HB3 0.07 0.08 -0.17 -0.04 1.80 1.73 2josA7 ARG 7 HG2 0.12 0.05 -0.04 -0.04 1.67 1.76 2josA7 ARG 7 HG3 -0.03 -0.02 0.11 -0.04 1.67 1.68 2josA7 ARG 7 HD2 0.08 0.01 -0.00 -0.04 3.22 3.28 2josA7 ARG 7 HD3 0.13 -0.01 -0.03 -0.04 3.22 3.27 2josA7 GLY 8 H -0.08 0.29 -0.47 -0.55 8.43 7.62 2josA7 GLY 8 HA2 0.02 0.17 0.64 -0.51 4.01 4.33 2josA7 GLY 8 HA3 -0.04 0.14 0.27 -0.51 4.01 3.87 2josA7 ILE 9 H -0.25 0.18 -0.04 -0.55 8.25 7.59 2josA7 ILE 9 HA -0.18 0.06 0.46 -0.75 4.18 3.77 2josA7 ILE 9 HB -0.22 0.00 0.18 -0.04 1.89 1.80 2josA7 ILE 9 HG12 -0.10 0.02 0.06 -0.04 1.49 1.43 2josA7 ILE 9 HG13 -0.09 0.04 0.06 -0.04 1.21 1.18 2josA7 ILE 9 HG23 -0.63 0.05 -0.07 -0.04 0.93 0.24 2josA7 ILE 9 HD13 -0.12 -0.01 0.13 -0.04 0.88 0.84 2josA7 VAL 10 H -0.47 0.10 -0.93 -0.55 8.24 6.39 2josA7 VAL 10 HA -0.35 0.11 0.54 -0.75 4.13 3.67 2josA7 VAL 10 HB -0.50 0.14 0.02 -0.04 2.12 1.74 2josA7 VAL 10 HG13 -0.17 0.00 -0.16 -0.04 0.97 0.60 2josA7 VAL 10 HG23 -0.44 -0.02 -0.04 -0.04 0.95 0.41 2josA7 HIS 11 H -0.41 0.26 -0.10 -0.55 8.41 7.62 2josA7 HIS 11 HA -0.05 0.10 0.43 -0.75 4.63 4.36 2josA7 HIS 11 HB2 -0.05 0.07 0.11 -0.04 3.26 3.35 2josA7 HIS 11 HB3 -0.03 0.00 0.08 -0.04 3.20 3.21 2josA7 HIS 11 HD2 -0.03 -0.07 0.11 -0.04 6.97 6.95 2josA7 HIS 11 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 2josA7 VAL 12 H -0.08 0.31 -0.29 -0.55 8.24 7.63 2josA7 VAL 12 HA -0.04 0.10 0.48 -0.75 4.13 3.92 2josA7 VAL 12 HB -0.11 -0.02 0.14 -0.04 2.12 2.10 2josA7 VAL 12 HG13 -0.06 -0.00 -0.02 -0.04 0.97 0.84 2josA7 VAL 12 HG23 -0.05 -0.03 -0.01 -0.04 0.95 0.82 2josA7 GLY 13 H -0.16 0.50 -0.03 -0.55 8.43 8.20 2josA7 GLY 13 HA2 -0.29 -0.02 0.36 -0.51 4.01 3.55 2josA7 GLY 13 HA3 -0.20 0.13 0.33 -0.51 4.01 3.77 2josA7 LYS 14 H -0.09 0.40 -0.57 -0.55 8.42 7.60 2josA7 LYS 14 HA 0.03 0.01 0.40 -0.75 4.32 4.01 2josA7 LYS 14 HB2 0.01 0.13 0.13 -0.04 1.87 2.09 2josA7 LYS 14 HB3 0.04 -0.03 -0.03 -0.04 1.79 1.72 2josA7 LYS 14 HG2 0.06 -0.04 0.01 -0.04 1.46 1.45 2josA7 LYS 14 HG3 0.03 -0.06 -0.00 -0.04 1.46 1.39 2josA7 LYS 14 HD2 -0.02 0.05 -0.11 -0.04 1.69 1.58 2josA7 LYS 14 HD3 0.06 -0.04 -0.06 -0.04 1.68 1.60 2josA7 LYS 14 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 2josA7 LYS 14 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 2josA7 THR 15 H -0.05 0.38 -0.29 -0.55 8.28 7.77 2josA7 THR 15 HA -0.01 0.01 0.43 -0.75 4.39 4.07 2josA7 THR 15 HB -0.03 0.24 0.40 -0.04 4.32 4.90 2josA7 THR 15 HG23 -0.04 -0.03 -0.05 -0.04 1.22 1.06 2josA7 ILE 16 H -0.12 0.47 -0.02 -0.55 8.25 8.03 2josA7 ILE 16 HA -0.03 0.04 0.36 -0.75 4.18 3.79 2josA7 ILE 16 HB -0.26 0.07 0.12 -0.04 1.89 1.78 2josA7 ILE 16 HG12 -0.07 -0.01 -0.01 -0.04 1.49 1.36 2josA7 ILE 16 HG13 -0.07 -0.03 0.03 -0.04 1.21 1.10 2josA7 ILE 16 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2josA7 ILE 16 HD13 -0.17 -0.01 -0.16 -0.04 0.88 0.50 2josA7 HIS 17 H -0.27 0.56 -0.12 -0.55 8.41 8.04 2josA7 HIS 17 HA 0.00 -0.04 0.40 -0.75 4.63 4.23 2josA7 HIS 17 HB2 0.00 0.12 0.09 -0.04 3.26 3.44 2josA7 HIS 17 HB3 0.00 -0.06 0.12 -0.04 3.20 3.22 2josA7 HIS 17 HD2 0.00 -0.06 -0.02 -0.04 6.97 6.84 2josA7 HIS 17 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 2josA7 ARG 18 H 0.03 0.31 -0.98 -0.55 8.46 7.27 2josA7 ARG 18 HA 0.05 0.02 0.64 -0.75 4.34 4.29 2josA7 ARG 18 HB2 0.02 0.16 0.34 -0.04 1.90 2.38 2josA7 ARG 18 HB3 0.01 -0.08 0.04 -0.04 1.80 1.72 2josA7 ARG 18 HG2 0.02 -0.07 0.09 -0.04 1.67 1.67 2josA7 ARG 18 HG3 0.03 -0.03 0.04 -0.04 1.67 1.68 2josA7 ARG 18 HD2 0.02 0.01 -0.13 -0.04 3.22 3.09 2josA7 ARG 18 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2josA7 LEU 19 H 0.02 0.58 0.06 -0.55 8.37 8.49 2josA7 LEU 19 HA 0.01 0.16 0.88 -0.75 4.35 4.65 2josA7 LEU 19 HB2 0.00 0.06 0.06 -0.04 1.64 1.72 2josA7 LEU 19 HB3 0.01 -0.05 0.10 -0.04 1.64 1.66 2josA7 LEU 19 HG 0.01 0.05 -0.09 -0.04 1.64 1.56 2josA7 LEU 19 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2josA7 LEU 19 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 2josA7 VAL 20 H 0.05 0.25 -0.15 -0.55 8.24 7.84 2josA7 VAL 20 HA 0.04 0.02 0.36 -0.75 4.13 3.80 2josA7 VAL 20 HB 0.12 -0.03 0.03 -0.04 2.12 2.20 2josA7 VAL 20 HG13 0.05 -0.00 0.07 -0.04 0.97 1.05 2josA7 VAL 20 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.83 2josA7 THR 21 H 0.03 0.20 -0.20 -0.55 8.28 7.75 2josA7 THR 21 HA 0.01 0.03 0.31 -0.75 4.39 3.99 2josA7 THR 21 HB 0.01 0.01 0.06 -0.04 4.32 4.36 2josA7 THR 21 HG23 0.01 0.00 -0.18 -0.04 1.22 1.01 2josA7 GLY 22 H 0.02 0.34 -1.39 -0.55 8.43 6.85 2josA7 GLY 22 HA2 0.01 -0.02 0.16 -0.51 4.01 3.64 2josA7 GLY 22 HA3 0.01 0.11 0.17 -0.51 4.01 3.79