============================================================================= 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 4.789 16.148 6.176 -99.200 -91.000 PHE 2 1.000 -4.634 12.577 1.445 -99.200 -91.000 HIS 3 0.900 3.696 11.122 -0.996 -99.200 -91.000 HIS 4 0.900 5.496 9.374 5.023 -99.200 -91.000 PHE 6 1.000 -4.066 6.679 -2.244 -99.200 -91.000 HIS 11 0.900 4.355 1.349 1.179 -99.200 -91.000 HIS 17 0.900 -3.136 -7.366 -0.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA15 PHE 1 HA 0.10 -0.02 0.24 -0.75 4.62 4.20 2ojmA15 PHE 1 HB2 0.08 -0.06 0.15 -0.04 3.15 3.28 2ojmA15 PHE 1 HB3 0.11 -0.04 0.05 -0.04 3.06 3.15 2ojmA15 PHE 1 HD2 -0.08 -0.02 0.05 -0.04 7.28 7.19 2ojmA15 PHE 1 HE2 -0.05 0.03 0.02 -0.04 7.38 7.34 2ojmA15 PHE 1 HZ -0.03 0.03 0.01 -0.04 7.32 7.30 2ojmA15 PHE 2 H 0.37 0.21 0.11 -0.55 8.34 8.47 2ojmA15 PHE 2 HA 0.11 0.08 0.37 -0.75 4.62 4.42 2ojmA15 PHE 2 HB2 0.09 0.07 0.17 -0.04 3.15 3.43 2ojmA15 PHE 2 HB3 0.12 -0.00 0.08 -0.04 3.06 3.22 2ojmA15 PHE 2 HD2 0.07 0.02 -0.02 -0.04 7.28 7.31 2ojmA15 PHE 2 HE2 0.05 0.04 0.01 -0.04 7.38 7.44 2ojmA15 PHE 2 HZ 0.15 0.04 0.02 -0.04 7.32 7.48 2ojmA15 HIS 3 H 0.38 0.06 -0.55 -0.55 8.41 7.77 2ojmA15 HIS 3 HA 0.03 0.05 0.40 -0.75 4.63 4.37 2ojmA15 HIS 3 HB2 0.12 0.01 0.07 -0.04 3.26 3.42 2ojmA15 HIS 3 HB3 0.16 0.01 0.04 -0.04 3.20 3.37 2ojmA15 HIS 3 HD2 0.02 0.01 0.01 -0.04 6.97 6.96 2ojmA15 HIS 3 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.65 2ojmA15 HIS 4 H 0.40 0.37 -0.10 -0.55 8.41 8.53 2ojmA15 HIS 4 HA 0.00 0.04 0.39 -0.75 4.63 4.30 2ojmA15 HIS 4 HB2 0.22 0.12 0.16 -0.04 3.26 3.72 2ojmA15 HIS 4 HB3 0.06 0.02 -0.01 -0.04 3.20 3.23 2ojmA15 HIS 4 HD2 0.20 -0.05 -0.02 -0.04 6.97 7.05 2ojmA15 HIS 4 HE1 0.03 0.01 0.00 -0.04 7.75 7.76 2ojmA15 ILE 5 H -0.06 0.33 -0.87 -0.55 8.25 7.11 2ojmA15 ILE 5 HA -0.08 0.13 0.62 -0.75 4.18 4.10 2ojmA15 ILE 5 HB -0.54 0.11 0.31 -0.04 1.89 1.73 2ojmA15 ILE 5 HG12 -0.00 0.13 0.03 -0.04 1.49 1.60 2ojmA15 ILE 5 HG13 0.03 -0.04 -0.03 -0.04 1.21 1.13 2ojmA15 ILE 5 HG23 -0.11 -0.01 -0.00 -0.04 0.93 0.76 2ojmA15 ILE 5 HD13 0.03 -0.02 -0.27 -0.04 0.88 0.58 2ojmA15 PHE 6 H -0.32 0.49 0.19 -0.55 8.34 8.15 2ojmA15 PHE 6 HA -0.21 0.03 0.41 -0.75 4.62 4.10 2ojmA15 PHE 6 HB2 -0.43 0.04 0.22 -0.04 3.15 2.94 2ojmA15 PHE 6 HB3 -0.27 0.07 0.09 -0.04 3.06 2.91 2ojmA15 PHE 6 HD2 -0.11 0.00 -0.02 -0.04 7.28 7.12 2ojmA15 PHE 6 HE2 0.00 0.01 0.01 -0.04 7.38 7.37 2ojmA15 PHE 6 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 2ojmA15 ARG 7 H -0.16 0.37 -0.48 -0.55 8.46 7.64 2ojmA15 ARG 7 HA -0.10 0.05 0.51 -0.75 4.34 4.05 2ojmA15 ARG 7 HB2 -0.35 0.29 0.14 -0.04 1.90 1.95 2ojmA15 ARG 7 HB3 -0.44 0.01 -0.05 -0.04 1.80 1.28 2ojmA15 ARG 7 HG2 -0.14 -0.01 0.02 -0.04 1.67 1.49 2ojmA15 ARG 7 HG3 -0.35 -0.00 -0.01 -0.04 1.67 1.26 2ojmA15 ARG 7 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 2ojmA15 ARG 7 HD3 -0.16 -0.01 -0.05 -0.04 3.22 2.96 2ojmA15 GLY 8 H -0.16 0.01 -0.63 -0.55 8.43 7.09 2ojmA15 GLY 8 HA2 -0.13 -0.01 0.59 -0.51 4.01 3.96 2ojmA15 GLY 8 HA3 -0.08 0.11 0.50 -0.51 4.01 4.03 2ojmA15 ILE 9 H -0.15 1.11 0.05 -0.55 8.25 8.71 2ojmA15 ILE 9 HA -0.08 0.07 0.59 -0.75 4.18 4.00 2ojmA15 ILE 9 HB -0.26 0.03 0.09 -0.04 1.89 1.71 2ojmA15 ILE 9 HG12 -0.08 0.00 -0.02 -0.04 1.49 1.35 2ojmA15 ILE 9 HG13 -0.10 -0.03 -0.06 -0.04 1.21 0.99 2ojmA15 ILE 9 HG23 -0.16 -0.01 -0.11 -0.04 0.93 0.62 2ojmA15 ILE 9 HD13 -0.13 -0.02 -0.13 -0.04 0.88 0.56 2ojmA15 VAL 10 H -0.20 0.52 -0.06 -0.55 8.24 7.96 2ojmA15 VAL 10 HA -0.17 0.01 0.40 -0.75 4.13 3.62 2ojmA15 VAL 10 HB -0.02 0.10 0.30 -0.04 2.12 2.46 2ojmA15 VAL 10 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 2ojmA15 VAL 10 HG23 -0.37 -0.08 0.10 -0.04 0.95 0.57 2ojmA15 HIS 11 H 0.09 0.33 -0.46 -0.55 8.41 7.83 2ojmA15 HIS 11 HA -0.09 0.05 0.50 -0.75 4.63 4.33 2ojmA15 HIS 11 HB2 -0.08 0.29 0.23 -0.04 3.26 3.65 2ojmA15 HIS 11 HB3 -0.06 -0.04 0.02 -0.04 3.20 3.07 2ojmA15 HIS 11 HD2 -0.08 -0.08 -0.03 -0.04 6.97 6.74 2ojmA15 HIS 11 HE1 -0.04 -0.02 -0.00 -0.04 7.75 7.65 2ojmA15 VAL 12 H 0.03 0.43 -0.09 -0.55 8.24 8.06 2ojmA15 VAL 12 HA -0.00 -0.01 0.38 -0.75 4.13 3.75 2ojmA15 VAL 12 HB -0.02 -0.04 0.06 -0.04 2.12 2.08 2ojmA15 VAL 12 HG13 -0.00 -0.02 0.16 -0.04 0.97 1.07 2ojmA15 VAL 12 HG23 -0.05 -0.03 0.18 -0.04 0.95 1.02 2ojmA15 GLY 13 H -0.07 0.49 -0.48 -0.55 8.43 7.83 2ojmA15 GLY 13 HA2 -0.04 0.01 0.40 -0.51 4.01 3.88 2ojmA15 GLY 13 HA3 -0.11 0.07 0.28 -0.51 4.01 3.73 2ojmA15 LYS 14 H -0.14 0.42 -0.38 -0.55 8.42 7.77 2ojmA15 LYS 14 HA -0.38 -0.00 0.62 -0.75 4.32 3.80 2ojmA15 LYS 14 HB2 -0.23 0.19 0.26 -0.04 1.87 2.05 2ojmA15 LYS 14 HB3 -0.19 0.03 0.17 -0.04 1.79 1.77 2ojmA15 LYS 14 HG2 -0.21 -0.03 0.10 -0.04 1.46 1.27 2ojmA15 LYS 14 HG3 -0.20 0.00 0.04 -0.04 1.46 1.26 2ojmA15 LYS 14 HD2 -0.10 0.04 -0.32 -0.04 1.69 1.27 2ojmA15 LYS 14 HD3 -0.05 -0.09 -0.01 -0.04 1.68 1.48 2ojmA15 LYS 14 HE2 -0.17 0.02 -0.03 -0.04 2.99 2.77 2ojmA15 LYS 14 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.81 2ojmA15 THR 15 H -0.06 0.71 0.03 -0.55 8.28 8.41 2ojmA15 THR 15 HA -0.02 -0.03 0.33 -0.75 4.39 3.92 2ojmA15 THR 15 HB -0.01 0.25 0.14 -0.04 4.32 4.66 2ojmA15 THR 15 HG23 0.00 -0.02 -0.00 -0.04 1.22 1.17 2ojmA15 ILE 16 H 0.02 0.23 -0.98 -0.55 8.25 6.97 2ojmA15 ILE 16 HA 0.03 0.08 0.58 -0.75 4.18 4.11 2ojmA15 ILE 16 HB 0.13 0.21 0.13 -0.04 1.89 2.32 2ojmA15 ILE 16 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.41 2ojmA15 ILE 16 HG13 0.02 -0.03 -0.11 -0.04 1.21 1.04 2ojmA15 ILE 16 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 2ojmA15 ILE 16 HD13 0.02 0.00 0.00 -0.04 0.88 0.87 2ojmA15 HIS 17 H 0.26 0.35 0.12 -0.55 8.41 8.60 2ojmA15 HIS 17 HA -0.02 0.02 0.39 -0.75 4.63 4.27 2ojmA15 HIS 17 HB2 -0.03 0.09 0.30 -0.04 3.26 3.58 2ojmA15 HIS 17 HB3 -0.03 -0.02 0.06 -0.04 3.20 3.17 2ojmA15 HIS 17 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.92 2ojmA15 HIS 17 HE1 -0.03 -0.03 0.02 -0.04 7.75 7.67 2ojmA15 ARG 18 H 0.07 0.55 -0.29 -0.55 8.46 8.24 2ojmA15 ARG 18 HA 0.02 0.05 0.47 -0.75 4.34 4.13 2ojmA15 ARG 18 HB2 0.01 0.01 0.04 -0.04 1.90 1.91 2ojmA15 ARG 18 HB3 0.01 0.07 0.02 -0.04 1.80 1.86 2ojmA15 ARG 18 HG2 -0.00 0.01 -0.08 -0.04 1.67 1.56 2ojmA15 ARG 18 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 2ojmA15 ARG 18 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.14 2ojmA15 ARG 18 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 2ojmA15 LEU 19 H 0.02 0.35 -0.19 -0.55 8.37 8.00 2ojmA15 LEU 19 HA 0.01 -0.03 0.40 -0.75 4.35 3.97 2ojmA15 LEU 19 HB2 0.01 0.19 0.29 -0.04 1.64 2.09 2ojmA15 LEU 19 HB3 0.02 -0.03 0.23 -0.04 1.64 1.82 2ojmA15 LEU 19 HG 0.01 -0.05 0.05 -0.04 1.64 1.60 2ojmA15 LEU 19 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.82 2ojmA15 LEU 19 HD23 0.00 -0.02 0.11 -0.04 0.89 0.95 2ojmA15 VAL 20 H 0.02 0.38 -0.78 -0.55 8.24 7.31 2ojmA15 VAL 20 HA -0.01 0.11 0.83 -0.75 4.13 4.31 2ojmA15 VAL 20 HB -0.01 0.13 -0.07 -0.04 2.12 2.13 2ojmA15 VAL 20 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 2ojmA15 VAL 20 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.84 2ojmA15 THR 21 H -0.00 0.90 0.21 -0.55 8.28 8.84 2ojmA15 THR 21 HA -0.02 -0.01 0.45 -0.75 4.39 4.05 2ojmA15 THR 21 HB 0.00 -0.02 0.18 -0.04 4.32 4.44 2ojmA15 THR 21 HG23 -0.01 -0.03 0.09 -0.04 1.22 1.23 2ojmA15 GLY 22 H -0.00 0.16 -0.95 -0.55 8.43 7.09 2ojmA15 GLY 22 HA2 -0.00 0.04 0.09 -0.51 4.01 3.62 2ojmA15 GLY 22 HA3 -0.01 0.03 0.11 -0.51 4.01 3.63