============================================================================= 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 10.833 1.937 4.560 -99.200 -91.000 PHE 2 1.000 7.119 5.442 3.728 -99.200 -91.000 HIS 3 0.900 3.562 2.093 12.938 -99.200 -91.000 HIS 4 0.900 9.544 3.384 14.430 -99.200 -91.000 PHE 6 1.000 3.540 12.029 7.805 -99.200 -91.000 HIS 11 0.900 -4.200 2.429 6.709 -99.200 -91.000 HIS 17 0.900 1.860 -7.957 1.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA12 PHE 1 HA -0.17 0.06 0.22 -0.75 4.62 3.97 2ojnA12 PHE 1 HB2 -0.31 0.05 0.07 -0.04 3.15 2.92 2ojnA12 PHE 1 HB3 -1.09 -0.16 0.12 -0.04 3.06 1.89 2ojnA12 PHE 1 HD2 -0.28 -0.02 -0.13 -0.04 7.28 6.81 2ojnA12 PHE 1 HE2 -0.08 0.02 -0.02 -0.04 7.38 7.25 2ojnA12 PHE 1 HZ -0.06 0.02 -0.01 -0.04 7.32 7.23 2ojnA12 PHE 2 H -0.24 0.20 0.09 -0.55 8.34 7.84 2ojnA12 PHE 2 HA 0.21 0.07 0.50 -0.75 4.62 4.64 2ojnA12 PHE 2 HB2 0.09 0.01 0.02 -0.04 3.15 3.22 2ojnA12 PHE 2 HB3 0.14 -0.01 0.12 -0.04 3.06 3.27 2ojnA12 PHE 2 HD2 0.01 -0.00 0.01 -0.04 7.28 7.25 2ojnA12 PHE 2 HE2 -0.19 0.03 -0.01 -0.04 7.38 7.16 2ojnA12 PHE 2 HZ -0.31 0.03 -0.01 -0.04 7.32 6.98 2ojnA12 HIS 3 H 0.25 0.17 -0.68 -0.55 8.41 7.60 2ojnA12 HIS 3 HA 0.10 0.35 0.28 -0.75 4.63 4.60 2ojnA12 HIS 3 HB2 0.02 -0.08 0.04 -0.04 3.26 3.20 2ojnA12 HIS 3 HB3 -0.04 0.05 -0.05 -0.04 3.20 3.11 2ojnA12 HIS 3 HD2 -0.18 0.00 -0.09 -0.04 6.97 6.65 2ojnA12 HIS 3 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2ojnA12 HIS 4 H 0.19 0.08 -0.67 -0.55 8.41 7.46 2ojnA12 HIS 4 HA -0.16 0.16 0.72 -0.75 4.63 4.59 2ojnA12 HIS 4 HB2 0.03 0.06 0.08 -0.04 3.26 3.39 2ojnA12 HIS 4 HB3 0.01 -0.01 -0.05 -0.04 3.20 3.11 2ojnA12 HIS 4 HD2 -0.03 -0.00 -0.01 -0.04 6.97 6.88 2ojnA12 HIS 4 HE1 -0.05 -0.02 0.00 -0.04 7.75 7.64 2ojnA12 ILE 5 H 0.23 -0.02 0.02 -0.55 8.25 7.94 2ojnA12 ILE 5 HA 0.04 0.12 0.67 -0.75 4.18 4.26 2ojnA12 ILE 5 HB 0.11 -0.01 0.10 -0.04 1.89 2.04 2ojnA12 ILE 5 HG12 0.45 -0.05 0.08 -0.04 1.49 1.92 2ojnA12 ILE 5 HG13 0.37 0.09 0.23 -0.04 1.21 1.87 2ojnA12 ILE 5 HG23 0.17 -0.01 0.01 -0.04 0.93 1.06 2ojnA12 ILE 5 HD13 0.34 -0.01 -0.17 -0.04 0.88 1.00 2ojnA12 PHE 6 H 0.27 0.68 0.08 -0.55 8.34 8.81 2ojnA12 PHE 6 HA 0.03 0.17 0.79 -0.75 4.62 4.86 2ojnA12 PHE 6 HB2 0.08 -0.07 -0.04 -0.04 3.15 3.08 2ojnA12 PHE 6 HB3 0.05 -0.13 0.12 -0.04 3.06 3.06 2ojnA12 PHE 6 HD2 -0.01 -0.07 0.02 -0.04 7.28 7.18 2ojnA12 PHE 6 HE2 -0.03 -0.01 0.01 -0.04 7.38 7.32 2ojnA12 PHE 6 HZ -0.02 -0.00 0.02 -0.04 7.32 7.27 2ojnA12 ARG 7 H 0.51 -0.00 0.08 -0.55 8.46 8.49 2ojnA12 ARG 7 HA 0.16 0.23 0.56 -0.75 4.34 4.54 2ojnA12 ARG 7 HB2 0.20 -0.03 0.15 -0.04 1.90 2.18 2ojnA12 ARG 7 HB3 0.05 -0.10 0.19 -0.04 1.80 1.89 2ojnA12 ARG 7 HG2 0.10 0.06 0.10 -0.04 1.67 1.89 2ojnA12 ARG 7 HG3 0.12 0.03 0.01 -0.04 1.67 1.79 2ojnA12 ARG 7 HD2 0.07 -0.03 0.03 -0.04 3.22 3.25 2ojnA12 ARG 7 HD3 0.05 -0.02 0.04 -0.04 3.22 3.25 2ojnA12 PRO 8 HA 0.06 0.27 0.83 -0.51 4.44 5.09 2ojnA12 PRO 8 HB2 -0.03 -0.08 0.23 -0.04 2.28 2.36 2ojnA12 PRO 8 HB3 -0.00 0.15 0.04 -0.04 2.02 2.17 2ojnA12 PRO 8 HG2 0.03 0.01 0.03 -0.04 2.03 2.05 2ojnA12 PRO 8 HG3 0.08 0.11 0.03 -0.04 2.03 2.21 2ojnA12 PRO 8 HD2 0.05 0.11 0.16 -0.04 3.68 3.96 2ojnA12 PRO 8 HD3 0.14 0.26 0.05 -0.04 3.65 4.05 2ojnA12 ILE 9 H -0.12 0.19 -0.28 -0.55 8.25 7.48 2ojnA12 ILE 9 HA -0.63 0.08 0.34 -0.75 4.18 3.22 2ojnA12 ILE 9 HB -0.14 -0.00 -0.00 -0.04 1.89 1.70 2ojnA12 ILE 9 HG12 -0.15 0.06 0.03 -0.04 1.49 1.39 2ojnA12 ILE 9 HG13 -0.15 -0.02 0.06 -0.04 1.21 1.06 2ojnA12 ILE 9 HG23 -0.09 0.02 -0.05 -0.04 0.93 0.77 2ojnA12 ILE 9 HD13 -0.21 0.01 -0.02 -0.04 0.88 0.61 2ojnA12 VAL 10 H -0.08 0.03 -0.75 -0.55 8.24 6.88 2ojnA12 VAL 10 HA 0.08 0.09 0.44 -0.75 4.13 3.99 2ojnA12 VAL 10 HB 0.09 0.05 0.07 -0.04 2.12 2.30 2ojnA12 VAL 10 HG13 0.20 -0.00 -0.06 -0.04 0.97 1.06 2ojnA12 VAL 10 HG23 0.05 0.03 -0.15 -0.04 0.95 0.84 2ojnA12 HIS 11 H -0.26 1.04 -0.28 -0.55 8.41 8.36 2ojnA12 HIS 11 HA -0.04 0.05 0.33 -0.75 4.63 4.22 2ojnA12 HIS 11 HB2 -0.01 -0.03 0.15 -0.04 3.26 3.33 2ojnA12 HIS 11 HB3 -0.01 0.06 0.20 -0.04 3.20 3.40 2ojnA12 HIS 11 HD2 0.01 -0.00 0.00 -0.04 6.97 6.93 2ojnA12 HIS 11 HE1 0.00 0.02 0.09 -0.04 7.75 7.83 2ojnA12 VAL 12 H -0.43 0.20 0.06 -0.55 8.24 7.53 2ojnA12 VAL 12 HA -0.04 -0.01 0.42 -0.75 4.13 3.75 2ojnA12 VAL 12 HB -0.08 0.00 0.05 -0.04 2.12 2.05 2ojnA12 VAL 12 HG13 -0.19 0.02 0.09 -0.04 0.97 0.85 2ojnA12 VAL 12 HG23 -0.34 -0.00 0.01 -0.04 0.95 0.57 2ojnA12 GLY 13 H 0.21 0.05 -1.11 -0.55 8.43 7.03 2ojnA12 GLY 13 HA2 0.08 -0.05 0.31 -0.51 4.01 3.84 2ojnA12 GLY 13 HA3 0.10 0.05 0.31 -0.51 4.01 3.97 2ojnA12 LYS 14 H 0.05 0.98 -0.13 -0.55 8.42 8.77 2ojnA12 LYS 14 HA -0.06 0.04 0.52 -0.75 4.32 4.07 2ojnA12 LYS 14 HB2 -0.02 0.01 0.09 -0.04 1.87 1.90 2ojnA12 LYS 14 HB3 -0.11 -0.04 0.04 -0.04 1.79 1.64 2ojnA12 LYS 14 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.41 2ojnA12 LYS 14 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 2ojnA12 LYS 14 HD2 -0.16 -0.01 -0.00 -0.04 1.69 1.48 2ojnA12 LYS 14 HD3 -0.18 -0.02 -0.03 -0.04 1.68 1.42 2ojnA12 LYS 14 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2ojnA12 LYS 14 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.83 2ojnA12 THR 15 H 0.02 0.09 -0.06 -0.55 8.28 7.78 2ojnA12 THR 15 HA 0.01 0.04 0.35 -0.75 4.39 4.04 2ojnA12 THR 15 HB -0.01 0.16 0.38 -0.04 4.32 4.81 2ojnA12 THR 15 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 2ojnA12 ILE 16 H 0.03 0.26 0.04 -0.55 8.25 8.03 2ojnA12 ILE 16 HA 0.02 -0.01 0.37 -0.75 4.18 3.81 2ojnA12 ILE 16 HB 0.02 0.00 0.04 -0.04 1.89 1.91 2ojnA12 ILE 16 HG12 0.04 -0.04 -0.01 -0.04 1.49 1.44 2ojnA12 ILE 16 HG13 0.07 -0.04 -0.07 -0.04 1.21 1.12 2ojnA12 ILE 16 HG23 0.01 -0.01 0.06 -0.04 0.93 0.95 2ojnA12 ILE 16 HD13 0.06 -0.00 -0.06 -0.04 0.88 0.83 2ojnA12 HIS 17 H 0.14 0.23 -0.72 -0.55 8.41 7.52 2ojnA12 HIS 17 HA 0.01 -0.05 0.45 -0.75 4.63 4.28 2ojnA12 HIS 17 HB2 0.02 0.03 0.19 -0.04 3.26 3.46 2ojnA12 HIS 17 HB3 0.01 0.09 0.32 -0.04 3.20 3.58 2ojnA12 HIS 17 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2ojnA12 HIS 17 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2ojnA12 ARG 18 H 0.14 0.92 0.08 -0.55 8.46 9.05 2ojnA12 ARG 18 HA 0.17 -0.02 0.49 -0.75 4.34 4.22 2ojnA12 ARG 18 HB2 0.05 -0.05 0.08 -0.04 1.90 1.93 2ojnA12 ARG 18 HB3 0.04 0.11 0.21 -0.04 1.80 2.12 2ojnA12 ARG 18 HG2 0.04 -0.04 0.11 -0.04 1.67 1.75 2ojnA12 ARG 18 HG3 0.02 -0.07 0.00 -0.04 1.67 1.58 2ojnA12 ARG 18 HD2 0.03 -0.03 -0.62 -0.04 3.22 2.55 2ojnA12 ARG 18 HD3 0.02 0.30 -0.08 -0.04 3.22 3.41 2ojnA12 LEU 19 H 0.05 0.42 -0.30 -0.55 8.37 7.98 2ojnA12 LEU 19 HA 0.01 -0.03 0.41 -0.75 4.35 3.99 2ojnA12 LEU 19 HB2 0.02 0.18 0.26 -0.04 1.64 2.05 2ojnA12 LEU 19 HB3 0.00 -0.00 0.02 -0.04 1.64 1.62 2ojnA12 LEU 19 HG 0.01 -0.01 -0.00 -0.04 1.64 1.60 2ojnA12 LEU 19 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 2ojnA12 LEU 19 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 2ojnA12 VAL 20 H -0.01 0.41 0.02 -0.55 8.24 8.11 2ojnA12 VAL 20 HA -0.02 -0.02 0.32 -0.75 4.13 3.65 2ojnA12 VAL 20 HB -0.06 -0.05 0.07 -0.04 2.12 2.04 2ojnA12 VAL 20 HG13 -0.05 0.00 0.14 -0.04 0.97 1.01 2ojnA12 VAL 20 HG23 -0.16 0.09 -0.07 -0.04 0.95 0.77 2ojnA12 THR 21 H -0.01 0.23 -0.54 -0.55 8.28 7.40 2ojnA12 THR 21 HA -0.01 0.03 0.56 -0.75 4.39 4.21 2ojnA12 THR 21 HB -0.00 -0.04 0.08 -0.04 4.32 4.32 2ojnA12 THR 21 HG23 0.09 0.01 0.10 -0.04 1.22 1.38 2ojnA12 GLY 22 H 0.02 0.73 0.00 -0.55 8.43 8.64 2ojnA12 GLY 22 HA2 0.01 0.06 0.28 -0.51 4.01 3.85 2ojnA12 GLY 22 HA3 0.01 -0.07 0.21 -0.51 4.01 3.66