============================================================================= 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 -6.468 15.350 9.212 -99.200 -91.000 PHE 2 1.000 2.060 14.474 10.247 -99.200 -91.000 HIS 3 0.900 -1.072 7.229 7.635 -99.200 -91.000 HIS 4 0.900 -7.278 11.295 6.349 -99.200 -91.000 PHE 6 1.000 3.461 13.593 1.356 -99.200 -91.000 HIS 11 0.900 -3.860 2.863 5.572 -99.200 -91.000 HIS 17 0.900 1.631 -8.249 1.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA17 PHE 1 HA -0.25 -0.01 0.20 -0.75 4.62 3.81 2ojnA17 PHE 1 HB2 -0.11 0.04 0.07 -0.04 3.15 3.11 2ojnA17 PHE 1 HB3 -0.16 0.03 -0.02 -0.04 3.06 2.87 2ojnA17 PHE 1 HD2 -0.20 0.01 0.02 -0.04 7.28 7.07 2ojnA17 PHE 1 HE2 0.06 0.04 0.02 -0.04 7.38 7.46 2ojnA17 PHE 1 HZ 0.08 0.05 0.00 -0.04 7.32 7.41 2ojnA17 PHE 2 H 0.14 0.35 0.11 -0.55 8.34 8.39 2ojnA17 PHE 2 HA -0.06 0.09 0.51 -0.75 4.62 4.40 2ojnA17 PHE 2 HB2 -0.06 0.04 0.16 -0.04 3.15 3.25 2ojnA17 PHE 2 HB3 -0.21 0.01 0.06 -0.04 3.06 2.87 2ojnA17 PHE 2 HD2 -0.01 -0.01 0.09 -0.04 7.28 7.30 2ojnA17 PHE 2 HE2 0.02 0.01 0.01 -0.04 7.38 7.39 2ojnA17 PHE 2 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 2ojnA17 HIS 3 H 0.03 0.08 -0.63 -0.55 8.41 7.35 2ojnA17 HIS 3 HA 0.07 0.16 0.66 -0.75 4.63 4.77 2ojnA17 HIS 3 HB2 0.03 -0.01 0.01 -0.04 3.26 3.25 2ojnA17 HIS 3 HB3 0.11 0.03 -0.03 -0.04 3.20 3.27 2ojnA17 HIS 3 HD2 0.03 0.02 -0.02 -0.04 6.97 6.95 2ojnA17 HIS 3 HE1 -0.14 -0.01 0.07 -0.04 7.75 7.62 2ojnA17 HIS 4 H -0.14 0.20 -0.18 -0.55 8.41 7.74 2ojnA17 HIS 4 HA -0.08 0.16 0.60 -0.75 4.63 4.55 2ojnA17 HIS 4 HB2 -1.08 0.10 0.16 -0.04 3.26 2.41 2ojnA17 HIS 4 HB3 -0.38 0.03 0.01 -0.04 3.20 2.82 2ojnA17 HIS 4 HD2 0.17 0.02 0.01 -0.04 6.97 7.13 2ojnA17 HIS 4 HE1 0.07 -0.03 -0.06 -0.04 7.75 7.69 2ojnA17 ILE 5 H -0.11 0.08 -0.08 -0.55 8.25 7.60 2ojnA17 ILE 5 HA -0.05 0.05 0.39 -0.75 4.18 3.81 2ojnA17 ILE 5 HB 0.03 -0.00 0.02 -0.04 1.89 1.90 2ojnA17 ILE 5 HG12 0.32 -0.03 0.06 -0.04 1.49 1.80 2ojnA17 ILE 5 HG13 0.15 -0.17 -0.12 -0.04 1.21 1.03 2ojnA17 ILE 5 HG23 -0.06 0.02 0.05 -0.04 0.93 0.90 2ojnA17 ILE 5 HD13 0.36 0.03 -0.22 -0.04 0.88 1.02 2ojnA17 PHE 6 H 0.17 -0.00 -0.52 -0.55 8.34 7.43 2ojnA17 PHE 6 HA 0.00 0.20 0.75 -0.75 4.62 4.82 2ojnA17 PHE 6 HB2 -0.00 0.02 -0.01 -0.04 3.15 3.12 2ojnA17 PHE 6 HB3 -0.02 -0.06 0.06 -0.04 3.06 3.00 2ojnA17 PHE 6 HD2 -0.00 -0.07 -0.00 -0.04 7.28 7.16 2ojnA17 PHE 6 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 2ojnA17 PHE 6 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2ojnA17 ARG 7 H 0.49 0.08 -0.01 -0.55 8.46 8.46 2ojnA17 ARG 7 HA 0.12 0.26 0.76 -0.75 4.34 4.72 2ojnA17 ARG 7 HB2 0.08 -0.05 0.17 -0.04 1.90 2.06 2ojnA17 ARG 7 HB3 0.08 0.12 -0.11 -0.04 1.80 1.85 2ojnA17 ARG 7 HG2 0.24 -0.03 0.08 -0.04 1.67 1.93 2ojnA17 ARG 7 HG3 0.12 0.00 0.05 -0.04 1.67 1.80 2ojnA17 ARG 7 HD2 0.05 0.11 -0.17 -0.04 3.22 3.16 2ojnA17 ARG 7 HD3 0.29 -0.19 -0.07 -0.04 3.22 3.21 2ojnA17 PRO 8 HA 0.02 0.25 0.85 -0.51 4.44 5.05 2ojnA17 PRO 8 HB2 -0.01 -0.05 0.20 -0.04 2.28 2.39 2ojnA17 PRO 8 HB3 -0.07 0.08 0.03 -0.04 2.02 2.01 2ojnA17 PRO 8 HG2 0.14 -0.01 0.12 -0.04 2.03 2.24 2ojnA17 PRO 8 HG3 -0.11 0.08 0.03 -0.04 2.03 1.99 2ojnA17 PRO 8 HD2 0.16 0.30 -0.24 -0.04 3.68 3.86 2ojnA17 PRO 8 HD3 0.12 -0.08 -0.13 -0.04 3.65 3.52 2ojnA17 ILE 9 H 0.05 0.29 -0.17 -0.55 8.25 7.88 2ojnA17 ILE 9 HA -0.01 0.03 0.36 -0.75 4.18 3.80 2ojnA17 ILE 9 HB 0.09 0.07 0.13 -0.04 1.89 2.14 2ojnA17 ILE 9 HG12 0.13 0.02 0.00 -0.04 1.49 1.60 2ojnA17 ILE 9 HG13 0.21 0.01 -0.04 -0.04 1.21 1.36 2ojnA17 ILE 9 HG23 0.21 -0.03 -0.02 -0.04 0.93 1.04 2ojnA17 ILE 9 HD13 0.07 0.01 -0.08 -0.04 0.88 0.84 2ojnA17 VAL 10 H -0.24 0.88 0.31 -0.55 8.24 8.64 2ojnA17 VAL 10 HA 0.01 0.12 0.48 -0.75 4.13 3.99 2ojnA17 VAL 10 HB -0.03 0.04 0.04 -0.04 2.12 2.13 2ojnA17 VAL 10 HG13 -0.09 -0.00 0.09 -0.04 0.97 0.93 2ojnA17 VAL 10 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 2ojnA17 HIS 11 H -0.49 0.13 0.04 -0.55 8.41 7.54 2ojnA17 HIS 11 HA -0.04 0.12 0.35 -0.75 4.63 4.30 2ojnA17 HIS 11 HB2 -0.06 0.04 0.15 -0.04 3.26 3.36 2ojnA17 HIS 11 HB3 -0.13 0.09 0.15 -0.04 3.20 3.26 2ojnA17 HIS 11 HD2 -0.20 0.07 0.04 -0.04 6.97 6.84 2ojnA17 HIS 11 HE1 -0.02 0.05 -0.00 -0.04 7.75 7.74 2ojnA17 VAL 12 H -0.38 0.18 0.04 -0.55 8.24 7.53 2ojnA17 VAL 12 HA -0.03 0.01 0.39 -0.75 4.13 3.75 2ojnA17 VAL 12 HB -0.07 0.01 0.03 -0.04 2.12 2.05 2ojnA17 VAL 12 HG13 -0.17 0.02 0.08 -0.04 0.97 0.86 2ojnA17 VAL 12 HG23 -0.40 -0.00 -0.03 -0.04 0.95 0.48 2ojnA17 GLY 13 H 0.24 -0.06 -1.32 -0.55 8.43 6.74 2ojnA17 GLY 13 HA2 0.08 -0.05 0.29 -0.51 4.01 3.81 2ojnA17 GLY 13 HA3 0.09 0.19 0.31 -0.51 4.01 4.09 2ojnA17 LYS 14 H 0.05 0.86 -0.19 -0.55 8.42 8.58 2ojnA17 LYS 14 HA -0.08 0.06 0.55 -0.75 4.32 4.09 2ojnA17 LYS 14 HB2 -0.01 0.19 0.20 -0.04 1.87 2.22 2ojnA17 LYS 14 HB3 -0.06 -0.06 0.00 -0.04 1.79 1.63 2ojnA17 LYS 14 HG2 -0.13 -0.04 0.03 -0.04 1.46 1.28 2ojnA17 LYS 14 HG3 -0.17 -0.01 0.00 -0.04 1.46 1.24 2ojnA17 LYS 14 HD2 -0.02 0.18 0.10 -0.04 1.69 1.92 2ojnA17 LYS 14 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 2ojnA17 LYS 14 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2ojnA17 LYS 14 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2ojnA17 THR 15 H 0.03 0.09 -0.10 -0.55 8.28 7.75 2ojnA17 THR 15 HA 0.02 0.04 0.38 -0.75 4.39 4.07 2ojnA17 THR 15 HB -0.00 0.04 0.40 -0.04 4.32 4.71 2ojnA17 THR 15 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.13 2ojnA17 ILE 16 H 0.02 0.26 0.07 -0.55 8.25 8.05 2ojnA17 ILE 16 HA 0.02 -0.00 0.34 -0.75 4.18 3.78 2ojnA17 ILE 16 HB 0.02 -0.00 0.07 -0.04 1.89 1.93 2ojnA17 ILE 16 HG12 0.04 -0.04 -0.08 -0.04 1.49 1.37 2ojnA17 ILE 16 HG13 0.08 0.03 -0.13 -0.04 1.21 1.15 2ojnA17 ILE 16 HG23 0.00 -0.00 0.04 -0.04 0.93 0.93 2ojnA17 ILE 16 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 2ojnA17 HIS 17 H 0.14 0.15 -1.18 -0.55 8.41 6.98 2ojnA17 HIS 17 HA 0.00 -0.02 0.51 -0.75 4.63 4.37 2ojnA17 HIS 17 HB2 0.01 0.10 0.18 -0.04 3.26 3.52 2ojnA17 HIS 17 HB3 0.01 0.07 0.31 -0.04 3.20 3.55 2ojnA17 HIS 17 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 2ojnA17 HIS 17 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 2ojnA17 ARG 18 H 0.14 0.88 0.23 -0.55 8.46 9.15 2ojnA17 ARG 18 HA 0.18 -0.02 0.46 -0.75 4.34 4.20 2ojnA17 ARG 18 HB2 0.05 -0.01 0.15 -0.04 1.90 2.05 2ojnA17 ARG 18 HB3 0.05 0.09 0.20 -0.04 1.80 2.09 2ojnA17 ARG 18 HG2 0.05 -0.05 0.15 -0.04 1.67 1.78 2ojnA17 ARG 18 HG3 0.03 -0.05 0.03 -0.04 1.67 1.64 2ojnA17 ARG 18 HD2 0.02 -0.00 -0.14 -0.04 3.22 3.06 2ojnA17 ARG 18 HD3 0.03 -0.00 -0.39 -0.04 3.22 2.82 2ojnA17 LEU 19 H 0.05 0.29 -0.62 -0.55 8.37 7.55 2ojnA17 LEU 19 HA 0.01 0.06 0.51 -0.75 4.35 4.18 2ojnA17 LEU 19 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 2ojnA17 LEU 19 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 2ojnA17 LEU 19 HG 0.01 -0.01 -0.07 -0.04 1.64 1.54 2ojnA17 LEU 19 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2ojnA17 LEU 19 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 2ojnA17 VAL 20 H -0.02 0.40 0.08 -0.55 8.24 8.16 2ojnA17 VAL 20 HA -0.03 -0.03 0.32 -0.75 4.13 3.64 2ojnA17 VAL 20 HB -0.07 -0.05 0.09 -0.04 2.12 2.04 2ojnA17 VAL 20 HG13 -0.05 -0.01 0.19 -0.04 0.97 1.05 2ojnA17 VAL 20 HG23 -0.22 0.07 -0.06 -0.04 0.95 0.70 2ojnA17 THR 21 H -0.04 0.24 -0.56 -0.55 8.28 7.37 2ojnA17 THR 21 HA -0.03 0.02 0.55 -0.75 4.39 4.18 2ojnA17 THR 21 HB 0.05 -0.05 0.06 -0.04 4.32 4.35 2ojnA17 THR 21 HG23 0.02 -0.03 0.00 -0.04 1.22 1.18 2ojnA17 GLY 22 H 0.03 0.28 -0.13 -0.55 8.43 8.06 2ojnA17 GLY 22 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 2ojnA17 GLY 22 HA3 0.01 0.10 0.34 -0.51 4.01 3.94