============================================================================= 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 -1.173 17.382 -5.711 -99.200 -91.000 PHE 2 1.000 -7.385 9.915 -3.167 -99.200 -91.000 HIS 3 0.900 0.254 12.707 -0.116 -99.200 -91.000 HIS 4 0.900 -3.169 19.141 0.098 -99.200 -91.000 PHE 6 1.000 -8.960 8.986 3.724 -99.200 -91.000 HIS 11 0.900 -4.507 -0.077 8.767 -99.200 -91.000 HIS 17 0.900 1.859 -8.363 2.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA7 PHE 1 HA 0.12 -0.05 0.24 -0.75 4.62 4.18 2ojnA7 PHE 1 HB2 0.21 0.07 0.07 -0.04 3.15 3.46 2ojnA7 PHE 1 HB3 0.05 -0.13 -0.05 -0.04 3.06 2.89 2ojnA7 PHE 1 HD2 -0.04 0.01 0.00 -0.04 7.28 7.21 2ojnA7 PHE 1 HE2 -0.02 0.03 0.01 -0.04 7.38 7.36 2ojnA7 PHE 1 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 2ojnA7 PHE 2 H 0.07 0.18 0.11 -0.55 8.34 8.14 2ojnA7 PHE 2 HA 0.07 0.14 0.54 -0.75 4.62 4.62 2ojnA7 PHE 2 HB2 -0.04 0.03 0.12 -0.04 3.15 3.22 2ojnA7 PHE 2 HB3 -0.07 0.02 -0.00 -0.04 3.06 2.97 2ojnA7 PHE 2 HD2 -0.01 0.02 -0.01 -0.04 7.28 7.24 2ojnA7 PHE 2 HE2 -0.00 0.01 0.00 -0.04 7.38 7.35 2ojnA7 PHE 2 HZ 0.01 0.01 0.00 -0.04 7.32 7.31 2ojnA7 HIS 3 H 0.10 0.06 -0.30 -0.55 8.41 7.73 2ojnA7 HIS 3 HA -0.05 0.10 0.37 -0.75 4.63 4.30 2ojnA7 HIS 3 HB2 -0.13 -0.08 0.05 -0.04 3.26 3.06 2ojnA7 HIS 3 HB3 -0.13 0.07 -0.07 -0.04 3.20 3.03 2ojnA7 HIS 3 HD2 -0.06 -0.02 -0.04 -0.04 6.97 6.80 2ojnA7 HIS 3 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 2ojnA7 HIS 4 H 0.16 0.14 -0.61 -0.55 8.41 7.55 2ojnA7 HIS 4 HA 0.08 0.19 0.76 -0.75 4.63 4.91 2ojnA7 HIS 4 HB2 0.16 0.16 0.08 -0.04 3.26 3.61 2ojnA7 HIS 4 HB3 0.06 0.01 -0.03 -0.04 3.20 3.20 2ojnA7 HIS 4 HD2 0.10 0.04 -0.02 -0.04 6.97 7.05 2ojnA7 HIS 4 HE1 0.05 -0.01 -0.03 -0.04 7.75 7.72 2ojnA7 ILE 5 H 0.04 0.07 -0.05 -0.55 8.25 7.75 2ojnA7 ILE 5 HA -0.06 0.07 0.49 -0.75 4.18 3.94 2ojnA7 ILE 5 HB -0.06 -0.02 0.10 -0.04 1.89 1.87 2ojnA7 ILE 5 HG12 -0.46 -0.07 0.12 -0.04 1.49 1.04 2ojnA7 ILE 5 HG13 -0.42 0.04 0.07 -0.04 1.21 0.86 2ojnA7 ILE 5 HG23 0.09 0.01 0.07 -0.04 0.93 1.06 2ojnA7 ILE 5 HD13 -0.21 -0.02 -0.13 -0.04 0.88 0.47 2ojnA7 PHE 6 H -0.12 0.14 -0.35 -0.55 8.34 7.46 2ojnA7 PHE 6 HA -0.13 0.17 0.69 -0.75 4.62 4.59 2ojnA7 PHE 6 HB2 -0.53 -0.03 -0.13 -0.04 3.15 2.42 2ojnA7 PHE 6 HB3 -0.30 0.01 0.14 -0.04 3.06 2.87 2ojnA7 PHE 6 HD2 -0.16 -0.07 0.01 -0.04 7.28 7.01 2ojnA7 PHE 6 HE2 -0.05 -0.02 0.01 -0.04 7.38 7.28 2ojnA7 PHE 6 HZ -0.04 -0.02 0.02 -0.04 7.32 7.23 2ojnA7 ARG 7 H 0.33 0.11 0.12 -0.55 8.46 8.46 2ojnA7 ARG 7 HA -0.04 0.27 0.76 -0.75 4.34 4.58 2ojnA7 ARG 7 HB2 0.05 0.03 0.10 -0.04 1.90 2.04 2ojnA7 ARG 7 HB3 0.08 0.03 -0.27 -0.04 1.80 1.60 2ojnA7 ARG 7 HG2 0.19 -0.08 -0.12 -0.04 1.67 1.62 2ojnA7 ARG 7 HG3 0.04 0.04 -0.54 -0.04 1.67 1.18 2ojnA7 ARG 7 HD2 0.08 -0.04 -0.06 -0.04 3.22 3.15 2ojnA7 ARG 7 HD3 0.05 0.02 -0.03 -0.04 3.22 3.23 2ojnA7 PRO 8 HA -0.09 0.06 0.40 -0.51 4.44 4.30 2ojnA7 PRO 8 HB2 0.01 -0.06 0.16 -0.04 2.28 2.36 2ojnA7 PRO 8 HB3 0.03 0.08 0.15 -0.04 2.02 2.24 2ojnA7 PRO 8 HG2 0.03 0.01 0.16 -0.04 2.03 2.18 2ojnA7 PRO 8 HG3 0.05 0.09 0.13 -0.04 2.03 2.26 2ojnA7 PRO 8 HD2 0.03 0.10 0.09 -0.04 3.68 3.86 2ojnA7 PRO 8 HD3 0.04 0.20 0.23 -0.04 3.65 4.07 2ojnA7 ILE 9 H -0.09 0.26 0.30 -0.55 8.25 8.18 2ojnA7 ILE 9 HA -0.05 0.08 0.50 -0.75 4.18 3.95 2ojnA7 ILE 9 HB -0.15 -0.07 0.22 -0.04 1.89 1.84 2ojnA7 ILE 9 HG12 -0.08 0.07 0.09 -0.04 1.49 1.53 2ojnA7 ILE 9 HG13 -0.05 -0.03 -0.04 -0.04 1.21 1.04 2ojnA7 ILE 9 HG23 -0.34 0.04 0.08 -0.04 0.93 0.67 2ojnA7 ILE 9 HD13 -0.05 -0.01 0.03 -0.04 0.88 0.81 2ojnA7 VAL 10 H 0.01 0.55 -0.60 -0.55 8.24 7.65 2ojnA7 VAL 10 HA 0.01 0.08 0.36 -0.75 4.13 3.82 2ojnA7 VAL 10 HB 0.01 0.01 0.03 -0.04 2.12 2.12 2ojnA7 VAL 10 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.93 2ojnA7 VAL 10 HG23 -0.01 0.01 0.00 -0.04 0.95 0.92 2ojnA7 HIS 11 H 0.10 0.11 -0.43 -0.55 8.41 7.65 2ojnA7 HIS 11 HA -0.02 0.10 0.34 -0.75 4.63 4.30 2ojnA7 HIS 11 HB2 -0.02 0.08 0.11 -0.04 3.26 3.39 2ojnA7 HIS 11 HB3 -0.03 -0.12 0.15 -0.04 3.20 3.15 2ojnA7 HIS 11 HD2 -0.00 0.03 0.01 -0.04 6.97 6.97 2ojnA7 HIS 11 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 2ojnA7 VAL 12 H 0.11 0.19 0.00 -0.55 8.24 7.99 2ojnA7 VAL 12 HA 0.15 0.01 0.41 -0.75 4.13 3.93 2ojnA7 VAL 12 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2ojnA7 VAL 12 HG13 -0.08 0.02 0.08 -0.04 0.97 0.94 2ojnA7 VAL 12 HG23 -0.04 0.03 0.04 -0.04 0.95 0.94 2ojnA7 GLY 13 H 0.05 0.10 -1.13 -0.55 8.43 6.91 2ojnA7 GLY 13 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 2ojnA7 GLY 13 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 2ojnA7 LYS 14 H 0.01 0.68 -0.19 -0.55 8.42 8.38 2ojnA7 LYS 14 HA -0.08 0.06 0.53 -0.75 4.32 4.07 2ojnA7 LYS 14 HB2 -0.06 0.07 0.13 -0.04 1.87 1.97 2ojnA7 LYS 14 HB3 -0.13 -0.03 0.05 -0.04 1.79 1.64 2ojnA7 LYS 14 HG2 -0.07 0.06 0.06 -0.04 1.46 1.47 2ojnA7 LYS 14 HG3 -0.11 -0.03 0.04 -0.04 1.46 1.32 2ojnA7 LYS 14 HD2 -0.18 -0.01 -0.00 -0.04 1.69 1.46 2ojnA7 LYS 14 HD3 -0.34 -0.00 0.02 -0.04 1.68 1.31 2ojnA7 LYS 14 HE2 -0.07 -0.01 -0.19 -0.04 2.99 2.67 2ojnA7 LYS 14 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.82 2ojnA7 THR 15 H 0.07 0.10 -0.12 -0.55 8.28 7.78 2ojnA7 THR 15 HA 0.06 0.04 0.38 -0.75 4.39 4.12 2ojnA7 THR 15 HB 0.06 0.05 0.40 -0.04 4.32 4.79 2ojnA7 THR 15 HG23 0.03 0.02 -0.07 -0.04 1.22 1.16 2ojnA7 ILE 16 H 0.04 0.32 0.06 -0.55 8.25 8.13 2ojnA7 ILE 16 HA 0.03 0.01 0.34 -0.75 4.18 3.81 2ojnA7 ILE 16 HB 0.01 0.00 0.06 -0.04 1.89 1.93 2ojnA7 ILE 16 HG12 0.04 0.13 -0.01 -0.04 1.49 1.61 2ojnA7 ILE 16 HG13 0.07 0.12 -0.21 -0.04 1.21 1.15 2ojnA7 ILE 16 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 2ojnA7 ILE 16 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.79 2ojnA7 HIS 17 H 0.14 0.17 -1.03 -0.55 8.41 7.14 2ojnA7 HIS 17 HA -0.00 -0.01 0.52 -0.75 4.63 4.38 2ojnA7 HIS 17 HB2 -0.00 0.05 0.17 -0.04 3.26 3.45 2ojnA7 HIS 17 HB3 0.00 0.08 0.30 -0.04 3.20 3.53 2ojnA7 HIS 17 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 2ojnA7 HIS 17 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 2ojnA7 ARG 18 H 0.14 0.80 0.19 -0.55 8.46 9.05 2ojnA7 ARG 18 HA 0.17 -0.04 0.49 -0.75 4.34 4.21 2ojnA7 ARG 18 HB2 0.06 -0.03 0.13 -0.04 1.90 2.01 2ojnA7 ARG 18 HB3 0.06 0.09 0.21 -0.04 1.80 2.12 2ojnA7 ARG 18 HG2 0.05 -0.05 0.16 -0.04 1.67 1.79 2ojnA7 ARG 18 HG3 0.03 -0.06 0.03 -0.04 1.67 1.63 2ojnA7 ARG 18 HD2 0.03 -0.01 -0.12 -0.04 3.22 3.08 2ojnA7 ARG 18 HD3 0.03 0.05 -0.39 -0.04 3.22 2.87 2ojnA7 LEU 19 H 0.05 0.29 -0.48 -0.55 8.37 7.68 2ojnA7 LEU 19 HA 0.02 0.24 0.65 -0.75 4.35 4.50 2ojnA7 LEU 19 HB2 0.01 0.07 0.08 -0.04 1.64 1.75 2ojnA7 LEU 19 HB3 0.01 -0.03 0.02 -0.04 1.64 1.59 2ojnA7 LEU 19 HG 0.03 -0.06 -0.21 -0.04 1.64 1.36 2ojnA7 LEU 19 HD13 0.02 0.01 -0.26 -0.04 0.93 0.66 2ojnA7 LEU 19 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2ojnA7 VAL 20 H -0.02 0.27 -0.03 -0.55 8.24 7.91 2ojnA7 VAL 20 HA -0.03 0.01 0.40 -0.75 4.13 3.75 2ojnA7 VAL 20 HB -0.08 -0.07 0.09 -0.04 2.12 2.03 2ojnA7 VAL 20 HG13 -0.05 -0.05 0.18 -0.04 0.97 1.01 2ojnA7 VAL 20 HG23 -0.23 0.06 -0.02 -0.04 0.95 0.72 2ojnA7 THR 21 H -0.05 0.26 -0.27 -0.55 8.28 7.67 2ojnA7 THR 21 HA -0.04 0.06 0.60 -0.75 4.39 4.26 2ojnA7 THR 21 HB 0.03 0.09 0.14 -0.04 4.32 4.55 2ojnA7 THR 21 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 2ojnA7 GLY 22 H 0.02 0.20 -0.25 -0.55 8.43 7.85 2ojnA7 GLY 22 HA2 0.01 0.19 0.72 -0.51 4.01 4.42 2ojnA7 GLY 22 HA3 0.02 -0.03 0.19 -0.51 4.01 3.68