============================================================================= 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 7.372 0.426 -5.237 -99.200 -91.000 PHE 2 1.000 1.358 5.801 -8.042 -99.200 -91.000 HIS 3 0.900 4.922 4.958 1.881 -99.200 -91.000 HIS 4 0.900 9.295 8.038 -1.415 -99.200 -91.000 PHE 6 1.000 -2.402 11.787 -0.655 -99.200 -91.000 HIS 11 0.900 -4.943 0.771 8.263 -99.200 -91.000 HIS 17 0.900 1.746 -8.155 2.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA1 PHE 1 HA -0.37 -0.01 0.19 -0.75 4.62 3.68 2ojnA1 PHE 1 HB2 -0.13 -0.05 -0.03 -0.04 3.15 2.91 2ojnA1 PHE 1 HB3 -0.07 -0.01 -0.01 -0.04 3.06 2.93 2ojnA1 PHE 1 HD2 -0.15 -0.01 0.02 -0.04 7.28 7.10 2ojnA1 PHE 1 HE2 -0.07 0.02 0.00 -0.04 7.38 7.29 2ojnA1 PHE 1 HZ -0.05 0.02 0.00 -0.04 7.32 7.25 2ojnA1 PHE 2 H -0.04 0.16 0.04 -0.55 8.34 7.94 2ojnA1 PHE 2 HA 0.12 0.06 0.51 -0.75 4.62 4.55 2ojnA1 PHE 2 HB2 0.08 0.02 0.17 -0.04 3.15 3.38 2ojnA1 PHE 2 HB3 0.09 0.01 0.20 -0.04 3.06 3.31 2ojnA1 PHE 2 HD2 0.07 -0.00 0.03 -0.04 7.28 7.34 2ojnA1 PHE 2 HE2 0.05 0.02 -0.01 -0.04 7.38 7.40 2ojnA1 PHE 2 HZ 0.05 0.02 -0.01 -0.04 7.32 7.33 2ojnA1 HIS 3 H 0.17 0.67 -0.36 -0.55 8.41 8.35 2ojnA1 HIS 3 HA 0.17 0.20 0.84 -0.75 4.63 5.09 2ojnA1 HIS 3 HB2 0.11 -0.05 -0.18 -0.04 3.26 3.10 2ojnA1 HIS 3 HB3 -0.01 0.07 -0.06 -0.04 3.20 3.16 2ojnA1 HIS 3 HD2 0.09 -0.01 -0.10 -0.04 6.97 6.90 2ojnA1 HIS 3 HE1 0.10 -0.00 0.01 -0.04 7.75 7.81 2ojnA1 HIS 4 H 0.19 0.11 0.19 -0.55 8.41 8.35 2ojnA1 HIS 4 HA 0.08 0.20 0.72 -0.75 4.63 4.88 2ojnA1 HIS 4 HB2 0.07 0.01 0.17 -0.04 3.26 3.48 2ojnA1 HIS 4 HB3 0.05 0.01 0.03 -0.04 3.20 3.24 2ojnA1 HIS 4 HD2 0.22 0.13 -0.33 -0.04 6.97 6.95 2ojnA1 HIS 4 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 2ojnA1 ILE 5 H 0.23 -0.03 -0.02 -0.55 8.25 7.88 2ojnA1 ILE 5 HA 0.07 0.10 0.46 -0.75 4.18 4.05 2ojnA1 ILE 5 HB 0.15 0.01 0.05 -0.04 1.89 2.06 2ojnA1 ILE 5 HG12 0.38 -0.07 0.01 -0.04 1.49 1.78 2ojnA1 ILE 5 HG13 0.31 -0.06 -0.11 -0.04 1.21 1.30 2ojnA1 ILE 5 HG23 0.19 0.01 0.02 -0.04 0.93 1.11 2ojnA1 ILE 5 HD13 0.34 0.00 -0.09 -0.04 0.88 1.08 2ojnA1 PHE 6 H 0.21 0.04 -0.48 -0.55 8.34 7.56 2ojnA1 PHE 6 HA 0.01 0.16 0.81 -0.75 4.62 4.84 2ojnA1 PHE 6 HB2 0.03 -0.05 -0.09 -0.04 3.15 3.00 2ojnA1 PHE 6 HB3 -0.01 0.06 -0.03 -0.04 3.06 3.03 2ojnA1 PHE 6 HD2 0.00 -0.09 -0.04 -0.04 7.28 7.12 2ojnA1 PHE 6 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 2ojnA1 PHE 6 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 2ojnA1 ARG 7 H 0.28 0.04 0.08 -0.55 8.46 8.30 2ojnA1 ARG 7 HA 0.02 0.10 0.30 -0.75 4.34 4.01 2ojnA1 ARG 7 HB2 0.05 0.04 0.13 -0.04 1.90 2.08 2ojnA1 ARG 7 HB3 0.11 -0.02 0.13 -0.04 1.80 1.98 2ojnA1 ARG 7 HG2 0.19 -0.08 -0.14 -0.04 1.67 1.60 2ojnA1 ARG 7 HG3 0.07 -0.00 -0.56 -0.04 1.67 1.14 2ojnA1 ARG 7 HD2 0.07 0.03 -0.06 -0.04 3.22 3.21 2ojnA1 ARG 7 HD3 0.10 0.01 -0.01 -0.04 3.22 3.29 2ojnA1 PRO 8 HA -0.35 0.22 0.53 -0.51 4.44 4.33 2ojnA1 PRO 8 HB2 0.11 -0.06 0.25 -0.04 2.28 2.54 2ojnA1 PRO 8 HB3 0.13 0.09 0.15 -0.04 2.02 2.35 2ojnA1 PRO 8 HG2 0.05 -0.01 0.14 -0.04 2.03 2.18 2ojnA1 PRO 8 HG3 0.05 0.07 0.12 -0.04 2.03 2.23 2ojnA1 PRO 8 HD2 0.04 0.06 0.12 -0.04 3.68 3.86 2ojnA1 PRO 8 HD3 0.02 0.15 0.20 -0.04 3.65 3.98 2ojnA1 ILE 9 H -0.08 0.68 0.03 -0.55 8.25 8.33 2ojnA1 ILE 9 HA 0.07 0.06 0.46 -0.75 4.18 4.01 2ojnA1 ILE 9 HB -0.01 -0.06 0.16 -0.04 1.89 1.94 2ojnA1 ILE 9 HG12 0.01 0.22 0.06 -0.04 1.49 1.74 2ojnA1 ILE 9 HG13 0.09 -0.04 -0.16 -0.04 1.21 1.05 2ojnA1 ILE 9 HG23 -0.01 0.06 -0.13 -0.04 0.93 0.81 2ojnA1 ILE 9 HD13 -0.02 0.01 0.03 -0.04 0.88 0.86 2ojnA1 VAL 10 H 0.18 0.39 -0.83 -0.55 8.24 7.43 2ojnA1 VAL 10 HA 0.14 0.09 0.43 -0.75 4.13 4.05 2ojnA1 VAL 10 HB 0.31 0.01 -0.00 -0.04 2.12 2.40 2ojnA1 VAL 10 HG13 0.11 0.01 -0.10 -0.04 0.97 0.95 2ojnA1 VAL 10 HG23 0.02 -0.00 0.05 -0.04 0.95 0.98 2ojnA1 HIS 11 H 0.17 0.09 -0.63 -0.55 8.41 7.50 2ojnA1 HIS 11 HA 0.02 0.12 0.33 -0.75 4.63 4.34 2ojnA1 HIS 11 HB2 0.02 0.10 0.12 -0.04 3.26 3.46 2ojnA1 HIS 11 HB3 0.01 -0.07 0.16 -0.04 3.20 3.26 2ojnA1 HIS 11 HD2 0.01 0.04 0.03 -0.04 6.97 7.00 2ojnA1 HIS 11 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 2ojnA1 VAL 12 H -0.03 0.20 0.07 -0.55 8.24 7.93 2ojnA1 VAL 12 HA 0.10 0.02 0.40 -0.75 4.13 3.89 2ojnA1 VAL 12 HB -0.03 0.01 0.04 -0.04 2.12 2.10 2ojnA1 VAL 12 HG13 -0.22 0.02 0.08 -0.04 0.97 0.81 2ojnA1 VAL 12 HG23 -0.08 -0.00 0.02 -0.04 0.95 0.85 2ojnA1 GLY 13 H 0.08 0.03 -1.10 -0.55 8.43 6.89 2ojnA1 GLY 13 HA2 0.05 -0.01 0.26 -0.51 4.01 3.80 2ojnA1 GLY 13 HA3 0.06 0.06 0.21 -0.51 4.01 3.83 2ojnA1 LYS 14 H 0.06 0.85 -0.24 -0.55 8.42 8.53 2ojnA1 LYS 14 HA -0.07 0.04 0.53 -0.75 4.32 4.07 2ojnA1 LYS 14 HB2 0.01 0.16 0.18 -0.04 1.87 2.17 2ojnA1 LYS 14 HB3 -0.07 -0.06 0.01 -0.04 1.79 1.63 2ojnA1 LYS 14 HG2 -0.07 -0.04 -0.02 -0.04 1.46 1.30 2ojnA1 LYS 14 HG3 -0.06 -0.00 0.05 -0.04 1.46 1.41 2ojnA1 LYS 14 HD2 -0.24 -0.02 0.01 -0.04 1.69 1.40 2ojnA1 LYS 14 HD3 -0.41 -0.01 -0.01 -0.04 1.68 1.21 2ojnA1 LYS 14 HE2 -0.13 -0.01 -0.01 -0.04 2.99 2.79 2ojnA1 LYS 14 HE3 -0.09 -0.00 -0.00 -0.04 2.99 2.85 2ojnA1 THR 15 H 0.08 0.09 -0.11 -0.55 8.28 7.80 2ojnA1 THR 15 HA 0.06 0.03 0.34 -0.75 4.39 4.06 2ojnA1 THR 15 HB 0.04 0.08 0.38 -0.04 4.32 4.79 2ojnA1 THR 15 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.15 2ojnA1 ILE 16 H 0.04 0.26 0.03 -0.55 8.25 8.03 2ojnA1 ILE 16 HA 0.02 0.01 0.35 -0.75 4.18 3.82 2ojnA1 ILE 16 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 2ojnA1 ILE 16 HG12 -0.00 0.00 -0.03 -0.04 1.49 1.42 2ojnA1 ILE 16 HG13 0.00 0.03 -0.27 -0.04 1.21 0.93 2ojnA1 ILE 16 HG23 0.04 0.08 -0.03 -0.04 0.93 0.98 2ojnA1 ILE 16 HD13 -0.00 -0.02 0.05 -0.04 0.88 0.87 2ojnA1 HIS 17 H 0.13 0.28 -0.57 -0.55 8.41 7.71 2ojnA1 HIS 17 HA -0.01 -0.05 0.41 -0.75 4.63 4.22 2ojnA1 HIS 17 HB2 -0.01 0.09 0.21 -0.04 3.26 3.51 2ojnA1 HIS 17 HB3 0.00 0.11 0.29 -0.04 3.20 3.56 2ojnA1 HIS 17 HD2 -0.03 0.00 0.02 -0.04 6.97 6.91 2ojnA1 HIS 17 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 2ojnA1 ARG 18 H 0.14 0.92 -0.14 -0.55 8.46 8.83 2ojnA1 ARG 18 HA 0.17 -0.04 0.48 -0.75 4.34 4.19 2ojnA1 ARG 18 HB2 0.06 0.00 0.14 -0.04 1.90 2.06 2ojnA1 ARG 18 HB3 0.05 0.12 0.16 -0.04 1.80 2.09 2ojnA1 ARG 18 HG2 0.05 -0.05 0.15 -0.04 1.67 1.78 2ojnA1 ARG 18 HG3 0.03 -0.05 0.03 -0.04 1.67 1.64 2ojnA1 ARG 18 HD2 0.03 0.06 -0.29 -0.04 3.22 2.98 2ojnA1 ARG 18 HD3 0.03 -0.08 -0.03 -0.04 3.22 3.09 2ojnA1 LEU 19 H 0.05 0.61 -0.28 -0.55 8.37 8.20 2ojnA1 LEU 19 HA 0.01 0.06 0.74 -0.75 4.35 4.40 2ojnA1 LEU 19 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 2ojnA1 LEU 19 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 2ojnA1 LEU 19 HG 0.02 0.01 -0.13 -0.04 1.64 1.50 2ojnA1 LEU 19 HD13 0.03 0.01 -0.12 -0.04 0.93 0.81 2ojnA1 LEU 19 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2ojnA1 VAL 20 H -0.02 0.39 0.03 -0.55 8.24 8.08 2ojnA1 VAL 20 HA -0.04 0.06 0.48 -0.75 4.13 3.88 2ojnA1 VAL 20 HB -0.09 -0.03 0.06 -0.04 2.12 2.02 2ojnA1 VAL 20 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.82 2ojnA1 VAL 20 HG23 -0.25 0.07 0.00 -0.04 0.95 0.73 2ojnA1 THR 21 H -0.07 0.34 -0.08 -0.55 8.28 7.92 2ojnA1 THR 21 HA -0.05 0.12 0.66 -0.75 4.39 4.36 2ojnA1 THR 21 HB 0.01 0.09 0.14 -0.04 4.32 4.51 2ojnA1 THR 21 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 2ojnA1 GLY 22 H 0.02 0.12 -0.34 -0.55 8.43 7.68 2ojnA1 GLY 22 HA2 0.01 0.16 0.65 -0.51 4.01 4.31 2ojnA1 GLY 22 HA3 0.02 0.04 0.21 -0.51 4.01 3.77