============================================================================= 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 1.596 16.623 6.888 -99.200 -91.000 PHE 2 1.000 -6.529 13.135 0.974 -99.200 -91.000 HIS 3 0.900 1.310 10.071 -2.154 -99.200 -91.000 HIS 4 0.900 4.437 12.967 4.730 -99.200 -91.000 PHE 6 1.000 -4.826 7.381 -0.517 -99.200 -91.000 HIS 11 0.900 5.746 1.451 1.445 -99.200 -91.000 HIS 17 0.900 -2.114 -7.062 -1.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA10 PHE 1 HA 0.09 -0.05 0.20 -0.75 4.62 4.10 2ojmA10 PHE 1 HB2 0.04 0.06 0.01 -0.04 3.15 3.23 2ojmA10 PHE 1 HB3 0.05 -0.06 0.12 -0.04 3.06 3.13 2ojmA10 PHE 1 HD2 -0.18 -0.04 0.04 -0.04 7.28 7.06 2ojmA10 PHE 1 HE2 -0.16 0.03 0.02 -0.04 7.38 7.23 2ojmA10 PHE 1 HZ -0.09 0.03 0.02 -0.04 7.32 7.23 2ojmA10 PHE 2 H 0.37 0.32 0.13 -0.55 8.34 8.60 2ojmA10 PHE 2 HA 0.18 0.09 0.41 -0.75 4.62 4.55 2ojmA10 PHE 2 HB2 0.12 0.06 0.19 -0.04 3.15 3.47 2ojmA10 PHE 2 HB3 0.20 0.01 0.01 -0.04 3.06 3.24 2ojmA10 PHE 2 HD2 0.16 0.00 0.01 -0.04 7.28 7.42 2ojmA10 PHE 2 HE2 0.15 0.02 0.02 -0.04 7.38 7.53 2ojmA10 PHE 2 HZ 0.10 0.02 0.02 -0.04 7.32 7.42 2ojmA10 HIS 3 H 0.45 0.08 -0.33 -0.55 8.41 8.07 2ojmA10 HIS 3 HA 0.27 0.16 0.76 -0.75 4.63 5.07 2ojmA10 HIS 3 HB2 0.20 0.03 0.03 -0.04 3.26 3.48 2ojmA10 HIS 3 HB3 0.21 0.04 -0.01 -0.04 3.20 3.40 2ojmA10 HIS 3 HD2 0.05 0.02 -0.09 -0.04 6.97 6.90 2ojmA10 HIS 3 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.70 2ojmA10 HIS 4 H 0.47 0.06 -0.15 -0.55 8.41 8.24 2ojmA10 HIS 4 HA 0.05 0.08 0.35 -0.75 4.63 4.35 2ojmA10 HIS 4 HB2 0.22 -0.02 0.17 -0.04 3.26 3.59 2ojmA10 HIS 4 HB3 -0.07 0.06 0.01 -0.04 3.20 3.16 2ojmA10 HIS 4 HD2 0.24 -0.08 0.01 -0.04 6.97 7.10 2ojmA10 HIS 4 HE1 -0.07 0.02 0.02 -0.04 7.75 7.67 2ojmA10 ILE 5 H 0.12 0.12 -0.85 -0.55 8.25 7.08 2ojmA10 ILE 5 HA -0.04 0.20 0.87 -0.75 4.18 4.45 2ojmA10 ILE 5 HB -0.12 0.06 0.07 -0.04 1.89 1.86 2ojmA10 ILE 5 HG12 0.11 0.12 -0.11 -0.04 1.49 1.56 2ojmA10 ILE 5 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 2ojmA10 ILE 5 HG23 -0.14 0.00 -0.04 -0.04 0.93 0.71 2ojmA10 ILE 5 HD13 -0.01 0.06 -0.24 -0.04 0.88 0.66 2ojmA10 PHE 6 H 0.03 0.27 0.01 -0.55 8.34 8.10 2ojmA10 PHE 6 HA -0.11 0.04 0.41 -0.75 4.62 4.20 2ojmA10 PHE 6 HB2 -0.13 0.19 0.43 -0.04 3.15 3.60 2ojmA10 PHE 6 HB3 -0.23 0.01 0.07 -0.04 3.06 2.87 2ojmA10 PHE 6 HD2 -0.11 0.11 0.14 -0.04 7.28 7.38 2ojmA10 PHE 6 HE2 -0.04 0.00 0.04 -0.04 7.38 7.33 2ojmA10 PHE 6 HZ 0.01 0.01 0.02 -0.04 7.32 7.32 2ojmA10 ARG 7 H -0.10 0.45 -0.55 -0.55 8.46 7.71 2ojmA10 ARG 7 HA -0.00 0.06 0.53 -0.75 4.34 4.17 2ojmA10 ARG 7 HB2 -0.19 0.31 0.06 -0.04 1.90 2.03 2ojmA10 ARG 7 HB3 -0.15 0.01 -0.09 -0.04 1.80 1.53 2ojmA10 ARG 7 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 2ojmA10 ARG 7 HG3 -0.50 -0.04 -0.04 -0.04 1.67 1.05 2ojmA10 ARG 7 HD2 0.20 -0.02 -0.05 -0.04 3.22 3.31 2ojmA10 ARG 7 HD3 -0.04 0.01 -0.08 -0.04 3.22 3.07 2ojmA10 GLY 8 H -0.07 -0.00 -0.38 -0.55 8.43 7.43 2ojmA10 GLY 8 HA2 -0.08 0.03 0.50 -0.51 4.01 3.95 2ojmA10 GLY 8 HA3 -0.06 0.05 0.41 -0.51 4.01 3.90 2ojmA10 ILE 9 H -0.06 1.01 -0.06 -0.55 8.25 8.60 2ojmA10 ILE 9 HA -0.05 0.07 0.56 -0.75 4.18 4.01 2ojmA10 ILE 9 HB -0.13 0.03 0.06 -0.04 1.89 1.81 2ojmA10 ILE 9 HG12 -0.11 0.01 -0.04 -0.04 1.49 1.31 2ojmA10 ILE 9 HG13 -0.11 -0.04 -0.09 -0.04 1.21 0.93 2ojmA10 ILE 9 HG23 -0.09 -0.01 -0.07 -0.04 0.93 0.71 2ojmA10 ILE 9 HD13 -0.26 -0.01 -0.13 -0.04 0.88 0.43 2ojmA10 VAL 10 H 0.03 0.52 -0.07 -0.55 8.24 8.17 2ojmA10 VAL 10 HA 0.02 0.00 0.38 -0.75 4.13 3.77 2ojmA10 VAL 10 HB 0.09 0.07 0.35 -0.04 2.12 2.59 2ojmA10 VAL 10 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 2ojmA10 VAL 10 HG23 0.16 -0.07 0.10 -0.04 0.95 1.10 2ojmA10 HIS 11 H 0.17 0.42 -0.37 -0.55 8.41 8.09 2ojmA10 HIS 11 HA -0.02 0.03 0.43 -0.75 4.63 4.31 2ojmA10 HIS 11 HB2 -0.04 0.28 0.19 -0.04 3.26 3.65 2ojmA10 HIS 11 HB3 -0.03 -0.02 0.01 -0.04 3.20 3.12 2ojmA10 HIS 11 HD2 -0.03 0.00 0.05 -0.04 6.97 6.95 2ojmA10 HIS 11 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2ojmA10 VAL 12 H 0.06 0.39 -0.10 -0.55 8.24 8.04 2ojmA10 VAL 12 HA 0.00 -0.01 0.39 -0.75 4.13 3.75 2ojmA10 VAL 12 HB -0.02 -0.04 0.07 -0.04 2.12 2.08 2ojmA10 VAL 12 HG13 -0.01 -0.02 0.14 -0.04 0.97 1.05 2ojmA10 VAL 12 HG23 -0.03 0.01 0.19 -0.04 0.95 1.08 2ojmA10 GLY 13 H -0.04 0.65 -0.47 -0.55 8.43 8.02 2ojmA10 GLY 13 HA2 -0.12 -0.02 0.38 -0.51 4.01 3.75 2ojmA10 GLY 13 HA3 -0.13 0.06 0.29 -0.51 4.01 3.72 2ojmA10 LYS 14 H -0.09 0.63 -0.45 -0.55 8.42 7.95 2ojmA10 LYS 14 HA -0.15 -0.01 0.55 -0.75 4.32 3.96 2ojmA10 LYS 14 HB2 -0.13 0.07 0.24 -0.04 1.87 2.02 2ojmA10 LYS 14 HB3 -0.08 0.08 0.21 -0.04 1.79 1.95 2ojmA10 LYS 14 HG2 0.00 -0.06 0.12 -0.04 1.46 1.48 2ojmA10 LYS 14 HG3 -0.08 -0.01 0.05 -0.04 1.46 1.37 2ojmA10 LYS 14 HD2 -0.04 0.05 -0.23 -0.04 1.69 1.43 2ojmA10 LYS 14 HD3 -0.01 -0.07 -0.09 -0.04 1.68 1.47 2ojmA10 LYS 14 HE2 -0.09 0.01 -0.01 -0.04 2.99 2.87 2ojmA10 LYS 14 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2ojmA10 THR 15 H -0.05 0.41 -0.06 -0.55 8.28 8.03 2ojmA10 THR 15 HA -0.01 -0.01 0.39 -0.75 4.39 4.01 2ojmA10 THR 15 HB -0.03 0.21 0.12 -0.04 4.32 4.58 2ojmA10 THR 15 HG23 -0.01 -0.02 0.08 -0.04 1.22 1.23 2ojmA10 ILE 16 H -0.10 0.24 -0.98 -0.55 8.25 6.86 2ojmA10 ILE 16 HA -0.02 0.09 0.55 -0.75 4.18 4.05 2ojmA10 ILE 16 HB -0.17 0.16 0.15 -0.04 1.89 1.99 2ojmA10 ILE 16 HG12 -0.10 0.16 0.15 -0.04 1.49 1.66 2ojmA10 ILE 16 HG13 -0.07 -0.06 -0.01 -0.04 1.21 1.02 2ojmA10 ILE 16 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2ojmA10 ILE 16 HD13 -0.04 -0.05 -0.27 -0.04 0.88 0.48 2ojmA10 HIS 17 H -0.16 0.40 0.08 -0.55 8.41 8.20 2ojmA10 HIS 17 HA -0.01 0.04 0.39 -0.75 4.63 4.29 2ojmA10 HIS 17 HB2 -0.02 0.14 0.27 -0.04 3.26 3.62 2ojmA10 HIS 17 HB3 -0.01 -0.02 0.05 -0.04 3.20 3.18 2ojmA10 HIS 17 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.92 2ojmA10 HIS 17 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 2ojmA10 ARG 18 H 0.08 0.37 -0.27 -0.55 8.46 8.08 2ojmA10 ARG 18 HA 0.04 0.06 0.49 -0.75 4.34 4.17 2ojmA10 ARG 18 HB2 0.03 0.02 0.08 -0.04 1.90 2.00 2ojmA10 ARG 18 HB3 0.02 0.06 0.04 -0.04 1.80 1.88 2ojmA10 ARG 18 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 2ojmA10 ARG 18 HG3 0.01 -0.02 0.00 -0.04 1.67 1.63 2ojmA10 ARG 18 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 2ojmA10 ARG 18 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 2ojmA10 LEU 19 H 0.02 0.30 -0.26 -0.55 8.37 7.89 2ojmA10 LEU 19 HA 0.01 -0.04 0.39 -0.75 4.35 3.95 2ojmA10 LEU 19 HB2 -0.00 0.04 0.26 -0.04 1.64 1.90 2ojmA10 LEU 19 HB3 0.00 -0.04 0.32 -0.04 1.64 1.88 2ojmA10 LEU 19 HG 0.00 -0.04 0.16 -0.04 1.64 1.72 2ojmA10 LEU 19 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2ojmA10 LEU 19 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 2ojmA10 VAL 20 H 0.04 0.29 -0.81 -0.55 8.24 7.21 2ojmA10 VAL 20 HA 0.02 0.16 0.85 -0.75 4.13 4.40 2ojmA10 VAL 20 HB 0.04 0.10 -0.04 -0.04 2.12 2.18 2ojmA10 VAL 20 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 2ojmA10 VAL 20 HG23 0.03 -0.03 -0.01 -0.04 0.95 0.89 2ojmA10 THR 21 H 0.04 0.86 0.21 -0.55 8.28 8.85 2ojmA10 THR 21 HA 0.01 -0.07 0.38 -0.75 4.39 3.96 2ojmA10 THR 21 HB 0.02 -0.01 0.23 -0.04 4.32 4.52 2ojmA10 THR 21 HG23 -0.00 -0.04 -0.02 -0.04 1.22 1.12 2ojmA10 GLY 22 H 0.01 0.16 -0.99 -0.55 8.43 7.06 2ojmA10 GLY 22 HA2 0.00 0.15 0.57 -0.51 4.01 4.23 2ojmA10 GLY 22 HA3 0.01 -0.03 0.08 -0.51 4.01 3.55