============================================================================= 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 12.776 17.201 1.705 -99.200 -91.000 PHE 2 1.000 12.159 9.867 5.426 -99.200 -91.000 HIS 3 0.900 4.818 13.874 2.240 -99.200 -91.000 HIS 4 0.900 7.666 9.588 -3.535 -99.200 -91.000 PHE 6 1.000 4.180 9.989 5.931 -99.200 -91.000 HIS 11 0.900 -4.736 0.226 8.547 -99.200 -91.000 HIS 17 0.900 1.946 -8.224 1.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA6 PHE 1 HA -0.10 0.02 0.22 -0.75 4.62 4.00 2ojnA6 PHE 1 HB2 0.16 -0.07 0.09 -0.04 3.15 3.29 2ojnA6 PHE 1 HB3 0.04 0.02 -0.02 -0.04 3.06 3.06 2ojnA6 PHE 1 HD2 -0.02 -0.01 0.03 -0.04 7.28 7.25 2ojnA6 PHE 1 HE2 -0.02 0.01 0.01 -0.04 7.38 7.35 2ojnA6 PHE 1 HZ -0.02 0.02 0.01 -0.04 7.32 7.29 2ojnA6 PHE 2 H 0.46 0.23 0.04 -0.55 8.34 8.53 2ojnA6 PHE 2 HA 0.12 0.08 0.54 -0.75 4.62 4.61 2ojnA6 PHE 2 HB2 -0.03 0.06 0.19 -0.04 3.15 3.34 2ojnA6 PHE 2 HB3 -0.10 -0.05 0.28 -0.04 3.06 3.14 2ojnA6 PHE 2 HD2 0.04 -0.03 0.02 -0.04 7.28 7.26 2ojnA6 PHE 2 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 2ojnA6 PHE 2 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2ojnA6 HIS 3 H 0.14 0.68 -0.39 -0.55 8.41 8.30 2ojnA6 HIS 3 HA 0.46 0.13 0.83 -0.75 4.63 5.30 2ojnA6 HIS 3 HB2 -0.06 0.09 -0.03 -0.04 3.26 3.23 2ojnA6 HIS 3 HB3 0.06 0.01 0.09 -0.04 3.20 3.31 2ojnA6 HIS 3 HD2 0.03 0.00 -0.00 -0.04 6.97 6.95 2ojnA6 HIS 3 HE1 0.25 -0.00 -0.06 -0.04 7.75 7.90 2ojnA6 HIS 4 H 0.21 0.13 -0.04 -0.55 8.41 8.16 2ojnA6 HIS 4 HA 0.06 0.24 0.83 -0.75 4.63 5.01 2ojnA6 HIS 4 HB2 0.02 0.01 0.09 -0.04 3.26 3.34 2ojnA6 HIS 4 HB3 0.02 0.04 0.13 -0.04 3.20 3.35 2ojnA6 HIS 4 HD2 0.08 0.27 -0.32 -0.04 6.97 6.95 2ojnA6 HIS 4 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2ojnA6 ILE 5 H 0.31 -0.09 -0.22 -0.55 8.25 7.71 2ojnA6 ILE 5 HA 0.12 0.27 0.88 -0.75 4.18 4.70 2ojnA6 ILE 5 HB 0.22 0.06 -0.05 -0.04 1.89 2.07 2ojnA6 ILE 5 HG12 0.42 -0.12 0.07 -0.04 1.49 1.82 2ojnA6 ILE 5 HG13 0.36 0.08 0.03 -0.04 1.21 1.64 2ojnA6 ILE 5 HG23 0.04 0.02 -0.10 -0.04 0.93 0.86 2ojnA6 ILE 5 HD13 -0.08 -0.06 -0.11 -0.04 0.88 0.60 2ojnA6 PHE 6 H 0.64 0.00 0.08 -0.55 8.34 8.51 2ojnA6 PHE 6 HA 0.05 0.20 0.78 -0.75 4.62 4.89 2ojnA6 PHE 6 HB2 0.06 0.01 0.08 -0.04 3.15 3.26 2ojnA6 PHE 6 HB3 0.12 -0.06 0.06 -0.04 3.06 3.15 2ojnA6 PHE 6 HD2 0.08 -0.14 0.12 -0.04 7.28 7.30 2ojnA6 PHE 6 HE2 0.04 -0.03 0.04 -0.04 7.38 7.39 2ojnA6 PHE 6 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 2ojnA6 ARG 7 H 0.06 -0.18 -0.07 -0.55 8.46 7.72 2ojnA6 ARG 7 HA -1.08 -0.01 0.36 -0.75 4.34 2.86 2ojnA6 ARG 7 HB2 -0.06 -0.31 0.14 -0.04 1.90 1.63 2ojnA6 ARG 7 HB3 -0.10 0.13 0.15 -0.04 1.80 1.94 2ojnA6 ARG 7 HG2 -0.58 -0.04 0.07 -0.04 1.67 1.08 2ojnA6 ARG 7 HG3 -0.72 -0.09 0.13 -0.04 1.67 0.96 2ojnA6 ARG 7 HD2 -0.05 0.08 0.03 -0.04 3.22 3.24 2ojnA6 ARG 7 HD3 -0.16 -0.07 -0.05 -0.04 3.22 2.90 2ojnA6 PRO 8 HA -0.07 -0.01 0.26 -0.51 4.44 4.11 2ojnA6 PRO 8 HB2 -0.02 0.04 -0.21 -0.04 2.28 2.04 2ojnA6 PRO 8 HB3 -0.03 0.02 0.01 -0.04 2.02 1.98 2ojnA6 PRO 8 HG2 0.00 0.10 -0.40 -0.04 2.03 1.69 2ojnA6 PRO 8 HG3 0.01 0.10 -0.21 -0.04 2.03 1.89 2ojnA6 PRO 8 HD2 -0.02 -0.12 -0.75 -0.04 3.68 2.75 2ojnA6 PRO 8 HD3 0.02 0.25 -0.07 -0.04 3.65 3.81 2ojnA6 ILE 9 H -0.05 0.08 0.09 -0.55 8.25 7.83 2ojnA6 ILE 9 HA -0.04 0.09 0.43 -0.75 4.18 3.91 2ojnA6 ILE 9 HB -0.02 0.02 0.19 -0.04 1.89 2.04 2ojnA6 ILE 9 HG12 -0.05 -0.00 0.13 -0.04 1.49 1.53 2ojnA6 ILE 9 HG13 -0.04 0.01 0.07 -0.04 1.21 1.21 2ojnA6 ILE 9 HG23 -0.02 -0.04 0.01 -0.04 0.93 0.84 2ojnA6 ILE 9 HD13 -0.05 0.02 0.05 -0.04 0.88 0.86 2ojnA6 VAL 10 H -0.02 0.64 0.40 -0.55 8.24 8.72 2ojnA6 VAL 10 HA 0.02 0.06 0.34 -0.75 4.13 3.79 2ojnA6 VAL 10 HB 0.04 -0.05 0.07 -0.04 2.12 2.14 2ojnA6 VAL 10 HG13 0.03 0.03 -0.00 -0.04 0.97 0.99 2ojnA6 VAL 10 HG23 0.03 0.03 0.11 -0.04 0.95 1.08 2ojnA6 HIS 11 H 0.11 0.09 -0.22 -0.55 8.41 7.85 2ojnA6 HIS 11 HA -0.00 0.13 0.36 -0.75 4.63 4.37 2ojnA6 HIS 11 HB2 -0.01 0.09 0.14 -0.04 3.26 3.45 2ojnA6 HIS 11 HB3 -0.01 -0.10 0.18 -0.04 3.20 3.23 2ojnA6 HIS 11 HD2 -0.00 0.04 0.04 -0.04 6.97 7.00 2ojnA6 HIS 11 HE1 0.00 0.03 -0.02 -0.04 7.75 7.71 2ojnA6 VAL 12 H -0.05 0.17 0.07 -0.55 8.24 7.88 2ojnA6 VAL 12 HA 0.10 0.01 0.40 -0.75 4.13 3.88 2ojnA6 VAL 12 HB -0.03 0.00 0.04 -0.04 2.12 2.10 2ojnA6 VAL 12 HG13 -0.22 0.02 0.09 -0.04 0.97 0.82 2ojnA6 VAL 12 HG23 -0.09 -0.00 0.03 -0.04 0.95 0.85 2ojnA6 GLY 13 H 0.06 0.06 -1.11 -0.55 8.43 6.89 2ojnA6 GLY 13 HA2 0.04 -0.05 0.26 -0.51 4.01 3.74 2ojnA6 GLY 13 HA3 0.04 0.16 0.23 -0.51 4.01 3.93 2ojnA6 LYS 14 H 0.06 0.83 -0.27 -0.55 8.42 8.48 2ojnA6 LYS 14 HA -0.06 0.05 0.53 -0.75 4.32 4.09 2ojnA6 LYS 14 HB2 0.01 0.26 0.23 -0.04 1.87 2.33 2ojnA6 LYS 14 HB3 -0.02 -0.07 -0.01 -0.04 1.79 1.64 2ojnA6 LYS 14 HG2 -0.08 -0.04 0.03 -0.04 1.46 1.33 2ojnA6 LYS 14 HG3 -0.22 -0.03 0.05 -0.04 1.46 1.21 2ojnA6 LYS 14 HD2 -0.07 -0.05 -0.01 -0.04 1.69 1.51 2ojnA6 LYS 14 HD3 -0.03 -0.09 -0.10 -0.04 1.68 1.42 2ojnA6 LYS 14 HE2 0.00 -0.02 0.12 -0.04 2.99 3.05 2ojnA6 LYS 14 HE3 -0.01 0.02 0.14 -0.04 2.99 3.11 2ojnA6 THR 15 H 0.09 0.09 -0.08 -0.55 8.28 7.83 2ojnA6 THR 15 HA 0.06 0.04 0.37 -0.75 4.39 4.10 2ojnA6 THR 15 HB 0.04 0.03 0.40 -0.04 4.32 4.75 2ojnA6 THR 15 HG23 0.02 0.00 -0.06 -0.04 1.22 1.15 2ojnA6 ILE 16 H 0.04 0.28 0.06 -0.55 8.25 8.08 2ojnA6 ILE 16 HA 0.03 -0.00 0.34 -0.75 4.18 3.79 2ojnA6 ILE 16 HB 0.02 -0.00 0.04 -0.04 1.89 1.91 2ojnA6 ILE 16 HG12 0.04 0.10 -0.09 -0.04 1.49 1.50 2ojnA6 ILE 16 HG13 0.08 0.12 -0.14 -0.04 1.21 1.22 2ojnA6 ILE 16 HG23 0.01 -0.02 0.03 -0.04 0.93 0.91 2ojnA6 ILE 16 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 2ojnA6 HIS 17 H 0.15 0.17 -1.10 -0.55 8.41 7.09 2ojnA6 HIS 17 HA 0.01 -0.02 0.53 -0.75 4.63 4.39 2ojnA6 HIS 17 HB2 0.01 0.05 0.16 -0.04 3.26 3.44 2ojnA6 HIS 17 HB3 0.02 0.11 0.30 -0.04 3.20 3.59 2ojnA6 HIS 17 HD2 0.01 -0.00 0.01 -0.04 6.97 6.95 2ojnA6 HIS 17 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 2ojnA6 ARG 18 H 0.15 0.86 0.27 -0.55 8.46 9.20 2ojnA6 ARG 18 HA 0.19 -0.04 0.48 -0.75 4.34 4.21 2ojnA6 ARG 18 HB2 0.06 -0.03 0.11 -0.04 1.90 2.00 2ojnA6 ARG 18 HB3 0.07 0.07 0.20 -0.04 1.80 2.10 2ojnA6 ARG 18 HG2 0.06 -0.06 0.15 -0.04 1.67 1.78 2ojnA6 ARG 18 HG3 0.04 -0.06 0.02 -0.04 1.67 1.63 2ojnA6 ARG 18 HD2 0.04 0.12 -0.58 -0.04 3.22 2.76 2ojnA6 ARG 18 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 2ojnA6 LEU 19 H 0.06 0.32 -0.54 -0.55 8.37 7.67 2ojnA6 LEU 19 HA 0.02 0.20 0.45 -0.75 4.35 4.27 2ojnA6 LEU 19 HB2 0.02 0.15 0.16 -0.04 1.64 1.93 2ojnA6 LEU 19 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.57 2ojnA6 LEU 19 HG 0.03 -0.02 -0.11 -0.04 1.64 1.49 2ojnA6 LEU 19 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2ojnA6 LEU 19 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2ojnA6 VAL 20 H -0.01 0.34 0.03 -0.55 8.24 8.05 2ojnA6 VAL 20 HA -0.03 -0.03 0.32 -0.75 4.13 3.64 2ojnA6 VAL 20 HB -0.07 -0.06 0.08 -0.04 2.12 2.04 2ojnA6 VAL 20 HG13 -0.06 -0.00 0.19 -0.04 0.97 1.06 2ojnA6 VAL 20 HG23 -0.18 0.07 -0.08 -0.04 0.95 0.73 2ojnA6 THR 21 H -0.02 0.21 -0.63 -0.55 8.28 7.29 2ojnA6 THR 21 HA -0.01 0.02 0.55 -0.75 4.39 4.20 2ojnA6 THR 21 HB 0.06 -0.00 0.05 -0.04 4.32 4.39 2ojnA6 THR 21 HG23 0.03 -0.03 0.00 -0.04 1.22 1.18 2ojnA6 GLY 22 H 0.03 0.50 -0.04 -0.55 8.43 8.37 2ojnA6 GLY 22 HA2 0.02 0.03 0.41 -0.51 4.01 3.95 2ojnA6 GLY 22 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78