============================================================================= 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 -0.779 17.628 -3.521 -99.200 -91.000 PHE 2 1.000 1.242 12.704 0.275 -99.200 -91.000 HIS 3 0.900 -4.257 17.948 5.607 -99.200 -91.000 HIS 4 0.900 -5.470 13.137 8.622 -99.200 -91.000 PHE 6 1.000 2.212 5.805 1.872 -99.200 -91.000 HIS 11 0.900 -3.661 -0.395 9.955 -99.200 -91.000 HIS 17 0.900 3.194 -6.521 1.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2josA6 PHE 1 HA -0.13 0.03 0.18 -0.75 4.62 3.94 2josA6 PHE 1 HB2 -0.16 -0.09 0.09 -0.04 3.15 2.94 2josA6 PHE 1 HB3 -0.87 0.00 -0.09 -0.04 3.06 2.06 2josA6 PHE 1 HD2 -0.10 -0.01 0.02 -0.04 7.28 7.16 2josA6 PHE 1 HE2 -0.04 0.01 0.01 -0.04 7.38 7.32 2josA6 PHE 1 HZ -0.04 0.02 0.01 -0.04 7.32 7.27 2josA6 PHE 2 H 0.39 0.07 0.10 -0.55 8.34 8.34 2josA6 PHE 2 HA 0.10 0.20 0.71 -0.75 4.62 4.88 2josA6 PHE 2 HB2 0.06 -0.07 0.15 -0.04 3.15 3.26 2josA6 PHE 2 HB3 0.09 -0.25 0.07 -0.04 3.06 2.93 2josA6 PHE 2 HD2 0.09 -0.03 0.06 -0.04 7.28 7.36 2josA6 PHE 2 HE2 -0.05 0.04 0.00 -0.04 7.38 7.33 2josA6 PHE 2 HZ -0.14 0.04 -0.01 -0.04 7.32 7.17 2josA6 HIS 3 H 0.28 0.06 0.08 -0.55 8.41 8.28 2josA6 HIS 3 HA 0.09 -0.01 0.33 -0.75 4.63 4.29 2josA6 HIS 3 HB2 -0.05 0.05 -0.39 -0.04 3.26 2.82 2josA6 HIS 3 HB3 -0.27 0.08 0.15 -0.04 3.20 3.12 2josA6 HIS 3 HD2 0.17 0.01 -0.01 -0.04 6.97 7.10 2josA6 HIS 3 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 2josA6 HIS 4 H 0.13 -0.01 -0.08 -0.55 8.41 7.91 2josA6 HIS 4 HA 0.09 -0.13 0.32 -0.75 4.63 4.15 2josA6 HIS 4 HB2 0.06 -0.01 0.10 -0.04 3.26 3.37 2josA6 HIS 4 HB3 0.04 -0.03 0.00 -0.04 3.20 3.17 2josA6 HIS 4 HD2 0.07 -0.07 0.17 -0.04 6.97 7.10 2josA6 HIS 4 HE1 0.20 -0.04 -0.03 -0.04 7.75 7.84 2josA6 ILE 5 H 0.19 -0.23 -0.01 -0.55 8.25 7.65 2josA6 ILE 5 HA 0.08 0.27 0.88 -0.75 4.18 4.66 2josA6 ILE 5 HB 0.17 -0.06 0.08 -0.04 1.89 2.04 2josA6 ILE 5 HG12 0.00 -0.10 0.07 -0.04 1.49 1.42 2josA6 ILE 5 HG13 -0.09 0.32 -0.48 -0.04 1.21 0.92 2josA6 ILE 5 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.87 2josA6 ILE 5 HD13 0.01 -0.06 0.00 -0.04 0.88 0.79 2josA6 PHE 6 H 0.34 0.07 0.16 -0.55 8.34 8.35 2josA6 PHE 6 HA 0.06 0.15 0.44 -0.75 4.62 4.52 2josA6 PHE 6 HB2 0.15 0.05 0.15 -0.04 3.15 3.46 2josA6 PHE 6 HB3 -0.00 -0.01 0.05 -0.04 3.06 3.05 2josA6 PHE 6 HD2 0.03 0.01 -0.07 -0.04 7.28 7.21 2josA6 PHE 6 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 2josA6 PHE 6 HZ -0.00 0.04 -0.00 -0.04 7.32 7.31 2josA6 ARG 7 H 0.14 0.00 -0.53 -0.55 8.46 7.53 2josA6 ARG 7 HA -0.00 0.14 0.42 -0.75 4.34 4.15 2josA6 ARG 7 HB2 0.09 -0.04 0.02 -0.04 1.90 1.93 2josA6 ARG 7 HB3 0.08 0.07 -0.13 -0.04 1.80 1.78 2josA6 ARG 7 HG2 0.01 0.04 -0.03 -0.04 1.67 1.64 2josA6 ARG 7 HG3 -0.02 -0.00 0.12 -0.04 1.67 1.72 2josA6 ARG 7 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 2josA6 ARG 7 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 2josA6 GLY 8 H -0.01 0.56 -0.43 -0.55 8.43 8.01 2josA6 GLY 8 HA2 -0.00 0.13 0.67 -0.51 4.01 4.30 2josA6 GLY 8 HA3 0.02 0.16 0.30 -0.51 4.01 3.98 2josA6 ILE 9 H -0.21 0.29 -0.23 -0.55 8.25 7.55 2josA6 ILE 9 HA -0.13 0.10 0.61 -0.75 4.18 4.01 2josA6 ILE 9 HB -0.30 0.01 0.15 -0.04 1.89 1.72 2josA6 ILE 9 HG12 -0.09 0.03 0.04 -0.04 1.49 1.42 2josA6 ILE 9 HG13 -0.10 0.04 0.05 -0.04 1.21 1.15 2josA6 ILE 9 HG23 -0.64 0.02 -0.00 -0.04 0.93 0.27 2josA6 ILE 9 HD13 -0.12 -0.03 0.11 -0.04 0.88 0.79 2josA6 VAL 10 H -0.26 0.15 -0.83 -0.55 8.24 6.75 2josA6 VAL 10 HA -0.20 0.13 0.56 -0.75 4.13 3.87 2josA6 VAL 10 HB -0.42 0.17 0.07 -0.04 2.12 1.90 2josA6 VAL 10 HG13 -0.18 0.01 -0.13 -0.04 0.97 0.62 2josA6 VAL 10 HG23 -0.16 0.01 -0.01 -0.04 0.95 0.75 2josA6 HIS 11 H -0.35 0.23 -0.07 -0.55 8.41 7.66 2josA6 HIS 11 HA -0.03 0.11 0.39 -0.75 4.63 4.35 2josA6 HIS 11 HB2 -0.03 0.08 0.07 -0.04 3.26 3.34 2josA6 HIS 11 HB3 -0.02 0.03 0.07 -0.04 3.20 3.23 2josA6 HIS 11 HD2 -0.01 0.03 0.09 -0.04 6.97 7.04 2josA6 HIS 11 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71 2josA6 VAL 12 H -0.04 0.11 -0.47 -0.55 8.24 7.29 2josA6 VAL 12 HA -0.02 0.12 0.47 -0.75 4.13 3.94 2josA6 VAL 12 HB -0.09 0.01 0.13 -0.04 2.12 2.13 2josA6 VAL 12 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 2josA6 VAL 12 HG23 -0.02 0.06 0.09 -0.04 0.95 1.04 2josA6 GLY 13 H -0.14 0.50 -0.04 -0.55 8.43 8.21 2josA6 GLY 13 HA2 -0.29 -0.01 0.36 -0.51 4.01 3.56 2josA6 GLY 13 HA3 -0.20 0.12 0.34 -0.51 4.01 3.76 2josA6 LYS 14 H -0.09 0.43 -0.54 -0.55 8.42 7.67 2josA6 LYS 14 HA 0.02 0.02 0.40 -0.75 4.32 4.01 2josA6 LYS 14 HB2 0.01 0.09 0.10 -0.04 1.87 2.03 2josA6 LYS 14 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.72 2josA6 LYS 14 HG2 0.04 -0.03 -0.01 -0.04 1.46 1.42 2josA6 LYS 14 HG3 0.04 -0.07 -0.03 -0.04 1.46 1.36 2josA6 LYS 14 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 2josA6 LYS 14 HD3 -0.00 -0.04 -0.20 -0.04 1.68 1.39 2josA6 LYS 14 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 2josA6 LYS 14 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 2josA6 THR 15 H -0.05 0.37 -0.28 -0.55 8.28 7.78 2josA6 THR 15 HA -0.01 0.01 0.43 -0.75 4.39 4.07 2josA6 THR 15 HB -0.02 0.24 0.39 -0.04 4.32 4.89 2josA6 THR 15 HG23 -0.04 -0.03 -0.05 -0.04 1.22 1.07 2josA6 ILE 16 H -0.12 0.47 -0.02 -0.55 8.25 8.03 2josA6 ILE 16 HA -0.03 0.04 0.36 -0.75 4.18 3.79 2josA6 ILE 16 HB -0.25 0.07 0.12 -0.04 1.89 1.78 2josA6 ILE 16 HG12 -0.06 -0.01 -0.01 -0.04 1.49 1.37 2josA6 ILE 16 HG13 -0.06 -0.03 0.03 -0.04 1.21 1.10 2josA6 ILE 16 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2josA6 ILE 16 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.50 2josA6 HIS 17 H -0.27 0.55 -0.12 -0.55 8.41 8.03 2josA6 HIS 17 HA 0.00 -0.04 0.39 -0.75 4.63 4.23 2josA6 HIS 17 HB2 0.00 0.11 0.10 -0.04 3.26 3.43 2josA6 HIS 17 HB3 0.00 -0.06 0.12 -0.04 3.20 3.22 2josA6 HIS 17 HD2 -0.00 -0.06 -0.02 -0.04 6.97 6.84 2josA6 HIS 17 HE1 -0.00 -0.06 -0.01 -0.04 7.75 7.63 2josA6 ARG 18 H 0.03 0.31 -0.99 -0.55 8.46 7.26 2josA6 ARG 18 HA 0.04 0.02 0.63 -0.75 4.34 4.29 2josA6 ARG 18 HB2 0.02 0.16 0.34 -0.04 1.90 2.37 2josA6 ARG 18 HB3 0.01 -0.08 0.03 -0.04 1.80 1.73 2josA6 ARG 18 HG2 0.02 -0.06 0.10 -0.04 1.67 1.69 2josA6 ARG 18 HG3 0.03 -0.02 0.02 -0.04 1.67 1.67 2josA6 ARG 18 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 2josA6 ARG 18 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.18 2josA6 LEU 19 H 0.02 0.57 0.06 -0.55 8.37 8.48 2josA6 LEU 19 HA 0.02 0.16 0.88 -0.75 4.35 4.65 2josA6 LEU 19 HB2 0.01 0.06 0.05 -0.04 1.64 1.72 2josA6 LEU 19 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 2josA6 LEU 19 HG 0.01 0.06 -0.03 -0.04 1.64 1.64 2josA6 LEU 19 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.85 2josA6 LEU 19 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 2josA6 VAL 20 H 0.05 0.25 -0.15 -0.55 8.24 7.84 2josA6 VAL 20 HA 0.04 0.02 0.36 -0.75 4.13 3.80 2josA6 VAL 20 HB 0.12 -0.03 0.03 -0.04 2.12 2.19 2josA6 VAL 20 HG13 0.05 -0.01 0.07 -0.04 0.97 1.05 2josA6 VAL 20 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 2josA6 THR 21 H 0.02 0.19 -0.20 -0.55 8.28 7.75 2josA6 THR 21 HA 0.01 0.03 0.31 -0.75 4.39 3.99 2josA6 THR 21 HB 0.01 0.01 0.06 -0.04 4.32 4.36 2josA6 THR 21 HG23 0.01 0.01 -0.19 -0.04 1.22 1.00 2josA6 GLY 22 H 0.02 0.33 -1.39 -0.55 8.43 6.84 2josA6 GLY 22 HA2 0.01 -0.03 0.15 -0.51 4.01 3.62 2josA6 GLY 22 HA3 0.01 0.12 0.17 -0.51 4.01 3.80