============================================================================= 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 -2.523 12.574 -4.395 -99.200 -91.000 PHE 2 1.000 0.679 10.871 -0.143 -99.200 -91.000 HIS 3 0.900 -1.779 16.923 4.974 -99.200 -91.000 HIS 4 0.900 -6.263 12.421 7.834 -99.200 -91.000 PHE 6 1.000 2.266 6.494 3.632 -99.200 -91.000 HIS 11 0.900 -3.627 0.190 9.578 -99.200 -91.000 HIS 17 0.900 3.267 -6.558 1.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2josA3 PHE 1 HA -0.03 -0.00 0.21 -0.75 4.62 4.04 2josA3 PHE 1 HB2 -0.19 0.03 0.06 -0.04 3.15 3.00 2josA3 PHE 1 HB3 -0.48 -0.10 0.07 -0.04 3.06 2.51 2josA3 PHE 1 HD2 0.14 -0.01 -0.18 -0.04 7.28 7.19 2josA3 PHE 1 HE2 0.07 0.00 -0.02 -0.04 7.38 7.39 2josA3 PHE 1 HZ 0.05 0.02 -0.01 -0.04 7.32 7.33 2josA3 PHE 2 H -0.77 0.26 0.02 -0.55 8.34 7.30 2josA3 PHE 2 HA 0.09 0.11 0.95 -0.75 4.62 5.02 2josA3 PHE 2 HB2 0.09 -0.23 -0.04 -0.04 3.15 2.93 2josA3 PHE 2 HB3 0.10 0.11 -0.10 -0.04 3.06 3.13 2josA3 PHE 2 HD2 -0.18 -0.03 -0.03 -0.04 7.28 7.00 2josA3 PHE 2 HE2 -0.49 0.03 0.01 -0.04 7.38 6.89 2josA3 PHE 2 HZ -0.29 0.03 0.01 -0.04 7.32 7.03 2josA3 HIS 3 H 0.15 0.17 0.10 -0.55 8.41 8.29 2josA3 HIS 3 HA 0.07 0.24 0.71 -0.75 4.63 4.90 2josA3 HIS 3 HB2 0.08 -0.05 0.16 -0.04 3.26 3.42 2josA3 HIS 3 HB3 0.20 0.05 0.02 -0.04 3.20 3.42 2josA3 HIS 3 HD2 0.00 0.03 -0.08 -0.04 6.97 6.87 2josA3 HIS 3 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 2josA3 HIS 4 H -0.16 0.10 0.15 -0.55 8.41 7.97 2josA3 HIS 4 HA 0.13 0.26 0.91 -0.75 4.63 5.18 2josA3 HIS 4 HB2 0.06 0.03 0.18 -0.04 3.26 3.49 2josA3 HIS 4 HB3 0.09 0.10 -0.03 -0.04 3.20 3.32 2josA3 HIS 4 HD2 0.05 0.01 -0.06 -0.04 6.97 6.93 2josA3 HIS 4 HE1 0.03 0.05 0.01 -0.04 7.75 7.79 2josA3 ILE 5 H 0.06 0.05 -0.04 -0.55 8.25 7.77 2josA3 ILE 5 HA -0.00 0.23 0.69 -0.75 4.18 4.34 2josA3 ILE 5 HB 0.14 0.03 0.09 -0.04 1.89 2.11 2josA3 ILE 5 HG12 -0.07 0.11 0.05 -0.04 1.49 1.54 2josA3 ILE 5 HG13 -0.33 -0.17 -0.03 -0.04 1.21 0.63 2josA3 ILE 5 HG23 0.04 0.03 0.08 -0.04 0.93 1.04 2josA3 ILE 5 HD13 0.03 -0.02 0.16 -0.04 0.88 1.00 2josA3 PHE 6 H 0.28 0.10 -0.31 -0.55 8.34 7.86 2josA3 PHE 6 HA -0.13 0.18 0.64 -0.75 4.62 4.56 2josA3 PHE 6 HB2 -0.20 0.05 0.02 -0.04 3.15 2.98 2josA3 PHE 6 HB3 0.17 0.08 -0.06 -0.04 3.06 3.21 2josA3 PHE 6 HD2 -0.07 0.02 -0.01 -0.04 7.28 7.18 2josA3 PHE 6 HE2 -0.04 0.03 -0.04 -0.04 7.38 7.29 2josA3 PHE 6 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 2josA3 ARG 7 H -0.01 0.10 -0.43 -0.55 8.46 7.57 2josA3 ARG 7 HA -0.48 0.15 0.39 -0.75 4.34 3.65 2josA3 ARG 7 HB2 -0.02 0.02 0.09 -0.04 1.90 1.94 2josA3 ARG 7 HB3 -0.04 0.14 0.01 -0.04 1.80 1.88 2josA3 ARG 7 HG2 -0.17 -0.03 0.16 -0.04 1.67 1.58 2josA3 ARG 7 HG3 -0.04 0.03 0.05 -0.04 1.67 1.67 2josA3 ARG 7 HD2 -0.08 -0.01 -0.17 -0.04 3.22 2.92 2josA3 ARG 7 HD3 0.03 0.01 -0.00 -0.04 3.22 3.21 2josA3 GLY 8 H -0.15 0.16 -0.63 -0.55 8.43 7.26 2josA3 GLY 8 HA2 -0.47 0.13 0.59 -0.51 4.01 3.76 2josA3 GLY 8 HA3 -0.15 0.13 0.24 -0.51 4.01 3.73 2josA3 ILE 9 H -0.22 0.26 -0.35 -0.55 8.25 7.39 2josA3 ILE 9 HA -0.10 0.04 0.46 -0.75 4.18 3.83 2josA3 ILE 9 HB -0.04 0.02 0.18 -0.04 1.89 2.01 2josA3 ILE 9 HG12 -0.05 -0.02 0.08 -0.04 1.49 1.46 2josA3 ILE 9 HG13 -0.04 0.04 0.06 -0.04 1.21 1.23 2josA3 ILE 9 HG23 -0.05 0.06 -0.07 -0.04 0.93 0.83 2josA3 ILE 9 HD13 -0.03 -0.02 0.10 -0.04 0.88 0.88 2josA3 VAL 10 H -0.36 0.15 -0.89 -0.55 8.24 6.60 2josA3 VAL 10 HA -0.12 0.12 0.52 -0.75 4.13 3.90 2josA3 VAL 10 HB -0.33 0.25 0.09 -0.04 2.12 2.09 2josA3 VAL 10 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 2josA3 VAL 10 HG23 -0.31 0.00 -0.02 -0.04 0.95 0.58 2josA3 HIS 11 H -0.37 0.22 -0.07 -0.55 8.41 7.65 2josA3 HIS 11 HA -0.04 0.11 0.43 -0.75 4.63 4.37 2josA3 HIS 11 HB2 -0.04 0.07 0.08 -0.04 3.26 3.33 2josA3 HIS 11 HB3 -0.03 0.02 0.08 -0.04 3.20 3.22 2josA3 HIS 11 HD2 -0.02 -0.00 0.05 -0.04 6.97 6.95 2josA3 HIS 11 HE1 -0.04 0.00 0.02 -0.04 7.75 7.69 2josA3 VAL 12 H -0.05 0.29 -0.30 -0.55 8.24 7.63 2josA3 VAL 12 HA -0.02 0.10 0.47 -0.75 4.13 3.93 2josA3 VAL 12 HB -0.06 -0.01 0.14 -0.04 2.12 2.14 2josA3 VAL 12 HG13 -0.04 0.00 -0.03 -0.04 0.97 0.86 2josA3 VAL 12 HG23 -0.04 -0.02 -0.00 -0.04 0.95 0.85 2josA3 GLY 13 H -0.09 0.52 -0.03 -0.55 8.43 8.28 2josA3 GLY 13 HA2 -0.26 -0.02 0.36 -0.51 4.01 3.58 2josA3 GLY 13 HA3 -0.15 0.13 0.33 -0.51 4.01 3.82 2josA3 LYS 14 H -0.05 0.41 -0.56 -0.55 8.42 7.66 2josA3 LYS 14 HA 0.03 0.01 0.40 -0.75 4.32 4.01 2josA3 LYS 14 HB2 0.03 0.12 0.13 -0.04 1.87 2.11 2josA3 LYS 14 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.71 2josA3 LYS 14 HG2 0.06 -0.04 0.01 -0.04 1.46 1.44 2josA3 LYS 14 HG3 0.05 -0.06 -0.00 -0.04 1.46 1.41 2josA3 LYS 14 HD2 0.06 0.10 -0.15 -0.04 1.69 1.66 2josA3 LYS 14 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 2josA3 LYS 14 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 2josA3 LYS 14 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2josA3 THR 15 H -0.04 0.38 -0.29 -0.55 8.28 7.77 2josA3 THR 15 HA -0.01 0.01 0.43 -0.75 4.39 4.07 2josA3 THR 15 HB -0.02 0.24 0.39 -0.04 4.32 4.90 2josA3 THR 15 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 2josA3 ILE 16 H -0.11 0.48 -0.02 -0.55 8.25 8.05 2josA3 ILE 16 HA -0.03 0.03 0.35 -0.75 4.18 3.78 2josA3 ILE 16 HB -0.25 0.07 0.12 -0.04 1.89 1.79 2josA3 ILE 16 HG12 -0.06 -0.01 -0.01 -0.04 1.49 1.37 2josA3 ILE 16 HG13 -0.06 -0.04 0.03 -0.04 1.21 1.10 2josA3 ILE 16 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.84 2josA3 ILE 16 HD13 -0.15 -0.01 -0.16 -0.04 0.88 0.51 2josA3 HIS 17 H -0.26 0.56 -0.12 -0.55 8.41 8.04 2josA3 HIS 17 HA -0.00 -0.04 0.39 -0.75 4.63 4.23 2josA3 HIS 17 HB2 0.00 0.11 0.09 -0.04 3.26 3.43 2josA3 HIS 17 HB3 0.00 -0.06 0.12 -0.04 3.20 3.22 2josA3 HIS 17 HD2 -0.00 -0.06 -0.02 -0.04 6.97 6.85 2josA3 HIS 17 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 2josA3 ARG 18 H 0.03 0.31 -0.98 -0.55 8.46 7.26 2josA3 ARG 18 HA 0.04 0.03 0.63 -0.75 4.34 4.28 2josA3 ARG 18 HB2 0.01 0.16 0.34 -0.04 1.90 2.37 2josA3 ARG 18 HB3 0.01 -0.09 0.03 -0.04 1.80 1.71 2josA3 ARG 18 HG2 0.01 -0.08 0.03 -0.04 1.67 1.58 2josA3 ARG 18 HG3 0.02 -0.05 0.11 -0.04 1.67 1.71 2josA3 ARG 18 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 2josA3 ARG 18 HD3 0.01 -0.02 -0.17 -0.04 3.22 3.00 2josA3 LEU 19 H 0.02 0.58 0.06 -0.55 8.37 8.49 2josA3 LEU 19 HA 0.01 0.16 0.87 -0.75 4.35 4.64 2josA3 LEU 19 HB2 0.00 0.07 0.04 -0.04 1.64 1.72 2josA3 LEU 19 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 2josA3 LEU 19 HG 0.01 -0.04 0.08 -0.04 1.64 1.64 2josA3 LEU 19 HD13 0.00 0.04 -0.13 -0.04 0.93 0.81 2josA3 LEU 19 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 2josA3 VAL 20 H 0.05 0.24 -0.16 -0.55 8.24 7.82 2josA3 VAL 20 HA 0.04 0.02 0.37 -0.75 4.13 3.81 2josA3 VAL 20 HB 0.12 -0.04 0.03 -0.04 2.12 2.19 2josA3 VAL 20 HG13 0.05 -0.01 0.07 -0.04 0.97 1.04 2josA3 VAL 20 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.87 2josA3 THR 21 H 0.02 0.17 -0.21 -0.55 8.28 7.72 2josA3 THR 21 HA 0.01 0.08 0.39 -0.75 4.39 4.12 2josA3 THR 21 HB 0.01 0.01 0.04 -0.04 4.32 4.34 2josA3 THR 21 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 2josA3 GLY 22 H 0.01 0.32 -1.43 -0.55 8.43 6.79 2josA3 GLY 22 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 2josA3 GLY 22 HA3 0.01 0.04 0.15 -0.51 4.01 3.70