============================================================================= 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 -6.426 18.579 0.071 -99.200 -91.000 PHE 2 1.000 0.891 15.100 -1.551 -99.200 -91.000 HIS 3 0.900 -0.539 15.767 6.235 -99.200 -91.000 HIS 4 0.900 -5.652 12.195 6.396 -99.200 -91.000 PHE 6 1.000 3.034 4.853 2.377 -99.200 -91.000 HIS 11 0.900 -3.639 -0.302 10.035 -99.200 -91.000 HIS 17 0.900 3.035 -6.318 1.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2josA1 PHE 1 HA 0.18 -0.00 0.16 -0.75 4.62 4.20 2josA1 PHE 1 HB2 -0.02 -0.02 -0.01 -0.04 3.15 3.06 2josA1 PHE 1 HB3 -0.01 -0.13 0.02 -0.04 3.06 2.89 2josA1 PHE 1 HD2 0.04 -0.01 0.02 -0.04 7.28 7.29 2josA1 PHE 1 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2josA1 PHE 1 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 2josA1 PHE 2 H 0.31 0.15 -0.04 -0.55 8.34 8.21 2josA1 PHE 2 HA 0.05 0.13 0.76 -0.75 4.62 4.81 2josA1 PHE 2 HB2 0.05 -0.01 0.12 -0.04 3.15 3.27 2josA1 PHE 2 HB3 0.06 0.10 -0.16 -0.04 3.06 3.02 2josA1 PHE 2 HD2 0.08 -0.03 0.05 -0.04 7.28 7.33 2josA1 PHE 2 HE2 0.06 0.01 0.02 -0.04 7.38 7.43 2josA1 PHE 2 HZ 0.04 0.01 0.01 -0.04 7.32 7.35 2josA1 HIS 3 H -0.03 0.11 -0.05 -0.55 8.41 7.89 2josA1 HIS 3 HA -0.26 0.29 0.99 -0.75 4.63 4.89 2josA1 HIS 3 HB2 -0.25 0.01 0.01 -0.04 3.26 2.99 2josA1 HIS 3 HB3 -0.09 -0.04 0.11 -0.04 3.20 3.13 2josA1 HIS 3 HD2 -0.22 0.03 0.03 -0.04 6.97 6.76 2josA1 HIS 3 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.67 2josA1 HIS 4 H -0.30 0.15 0.03 -0.55 8.41 7.74 2josA1 HIS 4 HA -0.01 0.22 0.96 -0.75 4.63 5.05 2josA1 HIS 4 HB2 0.04 0.01 0.19 -0.04 3.26 3.45 2josA1 HIS 4 HB3 0.04 0.09 -0.00 -0.04 3.20 3.29 2josA1 HIS 4 HD2 0.16 0.01 -0.01 -0.04 6.97 7.08 2josA1 HIS 4 HE1 0.06 0.05 0.00 -0.04 7.75 7.82 2josA1 ILE 5 H 0.05 0.20 -0.30 -0.55 8.25 7.65 2josA1 ILE 5 HA 0.04 0.25 0.88 -0.75 4.18 4.60 2josA1 ILE 5 HB 0.11 -0.00 0.03 -0.04 1.89 1.98 2josA1 ILE 5 HG12 0.05 0.31 0.07 -0.04 1.49 1.88 2josA1 ILE 5 HG13 -0.02 0.04 -0.05 -0.04 1.21 1.14 2josA1 ILE 5 HG23 0.06 0.03 0.00 -0.04 0.93 0.98 2josA1 ILE 5 HD13 -0.12 0.02 -0.29 -0.04 0.88 0.44 2josA1 PHE 6 H 0.19 0.11 -0.03 -0.55 8.34 8.06 2josA1 PHE 6 HA 0.00 0.21 0.71 -0.75 4.62 4.78 2josA1 PHE 6 HB2 0.02 0.03 0.02 -0.04 3.15 3.18 2josA1 PHE 6 HB3 -0.01 0.07 -0.02 -0.04 3.06 3.05 2josA1 PHE 6 HD2 0.00 -0.00 -0.06 -0.04 7.28 7.18 2josA1 PHE 6 HE2 0.00 0.02 -0.01 -0.04 7.38 7.36 2josA1 PHE 6 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 2josA1 ARG 7 H 0.11 0.04 -0.40 -0.55 8.46 7.66 2josA1 ARG 7 HA 0.05 0.21 0.56 -0.75 4.34 4.40 2josA1 ARG 7 HB2 0.10 -0.07 0.03 -0.04 1.90 1.92 2josA1 ARG 7 HB3 0.05 0.08 -0.10 -0.04 1.80 1.79 2josA1 ARG 7 HG2 0.02 0.02 0.06 -0.04 1.67 1.73 2josA1 ARG 7 HG3 0.05 0.02 0.00 -0.04 1.67 1.70 2josA1 ARG 7 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 2josA1 ARG 7 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 2josA1 GLY 8 H 0.01 0.13 -0.30 -0.55 8.43 7.73 2josA1 GLY 8 HA2 -0.01 0.17 0.64 -0.51 4.01 4.30 2josA1 GLY 8 HA3 0.02 0.13 0.27 -0.51 4.01 3.93 2josA1 ILE 9 H -0.15 0.11 -0.46 -0.55 8.25 7.21 2josA1 ILE 9 HA -0.13 0.10 0.59 -0.75 4.18 3.99 2josA1 ILE 9 HB -0.39 0.03 0.12 -0.04 1.89 1.61 2josA1 ILE 9 HG12 -0.07 0.00 0.02 -0.04 1.49 1.40 2josA1 ILE 9 HG13 -0.09 0.05 0.07 -0.04 1.21 1.21 2josA1 ILE 9 HG23 -0.30 -0.01 0.11 -0.04 0.93 0.70 2josA1 ILE 9 HD13 -0.07 -0.01 0.03 -0.04 0.88 0.78 2josA1 VAL 10 H -0.25 0.13 -0.90 -0.55 8.24 6.66 2josA1 VAL 10 HA -0.21 0.15 0.56 -0.75 4.13 3.87 2josA1 VAL 10 HB -0.41 0.18 0.07 -0.04 2.12 1.92 2josA1 VAL 10 HG13 -0.20 -0.00 -0.11 -0.04 0.97 0.61 2josA1 VAL 10 HG23 -0.11 0.01 0.02 -0.04 0.95 0.83 2josA1 HIS 11 H -0.39 0.20 -0.07 -0.55 8.41 7.60 2josA1 HIS 11 HA -0.03 0.13 0.41 -0.75 4.63 4.39 2josA1 HIS 11 HB2 -0.03 0.06 0.06 -0.04 3.26 3.31 2josA1 HIS 11 HB3 -0.02 0.04 0.06 -0.04 3.20 3.23 2josA1 HIS 11 HD2 -0.01 0.01 0.08 -0.04 6.97 7.01 2josA1 HIS 11 HE1 0.00 0.01 -0.01 -0.04 7.75 7.72 2josA1 VAL 12 H -0.04 0.14 -0.36 -0.55 8.24 7.43 2josA1 VAL 12 HA -0.03 0.12 0.47 -0.75 4.13 3.93 2josA1 VAL 12 HB -0.09 -0.03 0.12 -0.04 2.12 2.07 2josA1 VAL 12 HG13 -0.05 0.00 -0.02 -0.04 0.97 0.86 2josA1 VAL 12 HG23 -0.02 0.01 0.08 -0.04 0.95 0.98 2josA1 GLY 13 H -0.15 0.43 -0.10 -0.55 8.43 8.05 2josA1 GLY 13 HA2 -0.30 -0.01 0.35 -0.51 4.01 3.54 2josA1 GLY 13 HA3 -0.22 0.15 0.33 -0.51 4.01 3.76 2josA1 LYS 14 H -0.09 0.40 -0.57 -0.55 8.42 7.61 2josA1 LYS 14 HA 0.02 0.01 0.39 -0.75 4.32 4.00 2josA1 LYS 14 HB2 0.01 0.12 0.12 -0.04 1.87 2.08 2josA1 LYS 14 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 2josA1 LYS 14 HG2 0.06 -0.04 0.00 -0.04 1.46 1.44 2josA1 LYS 14 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.39 2josA1 LYS 14 HD2 -0.01 0.10 -0.16 -0.04 1.69 1.58 2josA1 LYS 14 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.59 2josA1 LYS 14 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 2josA1 LYS 14 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95 2josA1 THR 15 H -0.05 0.36 -0.31 -0.55 8.28 7.73 2josA1 THR 15 HA -0.01 0.01 0.42 -0.75 4.39 4.06 2josA1 THR 15 HB -0.02 0.23 0.39 -0.04 4.32 4.88 2josA1 THR 15 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.06 2josA1 ILE 16 H -0.12 0.47 -0.03 -0.55 8.25 8.02 2josA1 ILE 16 HA -0.03 0.04 0.35 -0.75 4.18 3.79 2josA1 ILE 16 HB -0.26 0.07 0.12 -0.04 1.89 1.78 2josA1 ILE 16 HG12 -0.07 -0.01 -0.01 -0.04 1.49 1.36 2josA1 ILE 16 HG13 -0.07 -0.04 0.03 -0.04 1.21 1.09 2josA1 ILE 16 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.83 2josA1 ILE 16 HD13 -0.17 -0.01 -0.17 -0.04 0.88 0.49 2josA1 HIS 17 H -0.27 0.56 -0.12 -0.55 8.41 8.03 2josA1 HIS 17 HA 0.00 -0.04 0.39 -0.75 4.63 4.23 2josA1 HIS 17 HB2 -0.00 0.12 0.09 -0.04 3.26 3.43 2josA1 HIS 17 HB3 0.00 -0.06 0.12 -0.04 3.20 3.22 2josA1 HIS 17 HD2 -0.00 -0.05 -0.02 -0.04 6.97 6.85 2josA1 HIS 17 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.63 2josA1 ARG 18 H 0.03 0.31 -0.98 -0.55 8.46 7.27 2josA1 ARG 18 HA 0.04 0.02 0.63 -0.75 4.34 4.28 2josA1 ARG 18 HB2 0.02 0.16 0.34 -0.04 1.90 2.37 2josA1 ARG 18 HB3 0.01 -0.08 0.03 -0.04 1.80 1.73 2josA1 ARG 18 HG2 0.02 -0.07 0.06 -0.04 1.67 1.63 2josA1 ARG 18 HG3 0.03 -0.04 0.06 -0.04 1.67 1.69 2josA1 ARG 18 HD2 0.02 0.06 -0.19 -0.04 3.22 3.06 2josA1 ARG 18 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.10 2josA1 LEU 19 H 0.02 0.58 0.06 -0.55 8.37 8.49 2josA1 LEU 19 HA 0.02 0.15 0.87 -0.75 4.35 4.63 2josA1 LEU 19 HB2 0.00 0.05 0.04 -0.04 1.64 1.69 2josA1 LEU 19 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 2josA1 LEU 19 HG 0.01 0.04 0.05 -0.04 1.64 1.69 2josA1 LEU 19 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2josA1 LEU 19 HD23 0.00 -0.00 0.04 -0.04 0.89 0.90 2josA1 VAL 20 H 0.05 0.23 -0.17 -0.55 8.24 7.81 2josA1 VAL 20 HA 0.04 0.04 0.38 -0.75 4.13 3.83 2josA1 VAL 20 HB 0.12 -0.03 0.03 -0.04 2.12 2.20 2josA1 VAL 20 HG13 0.05 -0.01 0.07 -0.04 0.97 1.04 2josA1 VAL 20 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 2josA1 THR 21 H 0.02 0.20 -0.20 -0.55 8.28 7.75 2josA1 THR 21 HA 0.01 0.07 0.40 -0.75 4.39 4.11 2josA1 THR 21 HB 0.01 0.04 0.04 -0.04 4.32 4.37 2josA1 THR 21 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 2josA1 GLY 22 H 0.02 0.41 -1.43 -0.55 8.43 6.88 2josA1 GLY 22 HA2 0.01 0.07 0.40 -0.51 4.01 3.98 2josA1 GLY 22 HA3 0.01 0.04 0.15 -0.51 4.01 3.69