============================================================================= 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 -9.176 6.264 -7.120 -99.200 -91.000 PHE 2 1.000 -1.635 12.453 -6.314 -99.200 -91.000 HIS 3 0.900 -5.949 7.743 -1.970 -99.200 -91.000 HIS 4 0.900 -1.121 1.071 -6.890 -99.200 -91.000 PHE 6 1.000 3.377 11.364 -2.324 -99.200 -91.000 HIS 11 0.900 -4.698 0.099 8.664 -99.200 -91.000 HIS 17 0.900 1.926 -8.204 2.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA18 PHE 1 HA 0.03 0.03 0.21 -0.75 4.62 4.13 2ojnA18 PHE 1 HB2 0.05 0.07 0.06 -0.04 3.15 3.29 2ojnA18 PHE 1 HB3 -0.01 -0.23 0.00 -0.04 3.06 2.78 2ojnA18 PHE 1 HD2 -0.04 -0.06 0.06 -0.04 7.28 7.20 2ojnA18 PHE 1 HE2 -0.01 0.03 0.02 -0.04 7.38 7.37 2ojnA18 PHE 1 HZ 0.00 0.03 0.01 -0.04 7.32 7.33 2ojnA18 PHE 2 H 0.37 0.18 0.10 -0.55 8.34 8.44 2ojnA18 PHE 2 HA 0.12 0.14 0.53 -0.75 4.62 4.66 2ojnA18 PHE 2 HB2 0.03 0.02 0.13 -0.04 3.15 3.29 2ojnA18 PHE 2 HB3 -0.06 0.01 0.03 -0.04 3.06 3.01 2ojnA18 PHE 2 HD2 0.05 0.01 0.02 -0.04 7.28 7.33 2ojnA18 PHE 2 HE2 0.04 0.02 0.01 -0.04 7.38 7.41 2ojnA18 PHE 2 HZ 0.11 0.02 0.00 -0.04 7.32 7.42 2ojnA18 HIS 3 H 0.19 0.07 -0.62 -0.55 8.41 7.51 2ojnA18 HIS 3 HA 0.04 0.11 0.62 -0.75 4.63 4.65 2ojnA18 HIS 3 HB2 0.02 0.03 -0.02 -0.04 3.26 3.26 2ojnA18 HIS 3 HB3 -0.00 0.01 0.01 -0.04 3.20 3.17 2ojnA18 HIS 3 HD2 0.03 0.10 -0.20 -0.04 6.97 6.85 2ojnA18 HIS 3 HE1 -0.12 0.04 -0.01 -0.04 7.75 7.61 2ojnA18 HIS 4 H 0.29 0.21 -0.21 -0.55 8.41 8.16 2ojnA18 HIS 4 HA 0.09 0.15 0.58 -0.75 4.63 4.69 2ojnA18 HIS 4 HB2 0.14 -0.04 0.07 -0.04 3.26 3.39 2ojnA18 HIS 4 HB3 0.09 0.06 0.03 -0.04 3.20 3.34 2ojnA18 HIS 4 HD2 0.05 0.06 0.09 -0.04 6.97 7.13 2ojnA18 HIS 4 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.73 2ojnA18 ILE 5 H 0.14 0.08 -0.07 -0.55 8.25 7.85 2ojnA18 ILE 5 HA -0.04 0.07 0.42 -0.75 4.18 3.87 2ojnA18 ILE 5 HB -0.02 -0.00 0.03 -0.04 1.89 1.86 2ojnA18 ILE 5 HG12 0.01 -0.01 0.07 -0.04 1.49 1.51 2ojnA18 ILE 5 HG13 -0.06 -0.19 -0.05 -0.04 1.21 0.86 2ojnA18 ILE 5 HG23 0.09 0.01 0.04 -0.04 0.93 1.03 2ojnA18 ILE 5 HD13 -0.28 0.03 -0.22 -0.04 0.88 0.37 2ojnA18 PHE 6 H 0.07 -0.01 -0.49 -0.55 8.34 7.35 2ojnA18 PHE 6 HA -0.09 0.17 0.64 -0.75 4.62 4.59 2ojnA18 PHE 6 HB2 -0.36 0.08 0.06 -0.04 3.15 2.89 2ojnA18 PHE 6 HB3 -0.11 -0.12 0.13 -0.04 3.06 2.91 2ojnA18 PHE 6 HD2 -0.23 -0.09 -0.02 -0.04 7.28 6.90 2ojnA18 PHE 6 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 2ojnA18 PHE 6 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 2ojnA18 ARG 7 H 0.49 0.05 -0.02 -0.55 8.46 8.43 2ojnA18 ARG 7 HA 0.09 0.18 0.48 -0.75 4.34 4.34 2ojnA18 ARG 7 HB2 0.05 -0.06 0.13 -0.04 1.90 1.99 2ojnA18 ARG 7 HB3 0.04 0.22 -0.19 -0.04 1.80 1.83 2ojnA18 ARG 7 HG2 0.21 -0.03 0.00 -0.04 1.67 1.80 2ojnA18 ARG 7 HG3 0.05 0.01 -0.01 -0.04 1.67 1.68 2ojnA18 ARG 7 HD2 -0.09 0.24 -0.50 -0.04 3.22 2.83 2ojnA18 ARG 7 HD3 0.01 -0.13 -0.08 -0.04 3.22 2.98 2ojnA18 PRO 8 HA 0.01 0.21 0.74 -0.51 4.44 4.89 2ojnA18 PRO 8 HB2 -0.09 0.04 0.04 -0.04 2.28 2.23 2ojnA18 PRO 8 HB3 -0.05 0.06 0.09 -0.04 2.02 2.08 2ojnA18 PRO 8 HG2 -0.11 -0.10 0.17 -0.04 2.03 1.94 2ojnA18 PRO 8 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 2ojnA18 PRO 8 HD2 0.11 0.34 -0.02 -0.04 3.68 4.07 2ojnA18 PRO 8 HD3 0.14 -0.06 0.07 -0.04 3.65 3.76 2ojnA18 ILE 9 H -0.10 0.22 0.06 -0.55 8.25 7.87 2ojnA18 ILE 9 HA -0.05 0.11 0.53 -0.75 4.18 4.01 2ojnA18 ILE 9 HB -0.27 0.03 0.12 -0.04 1.89 1.73 2ojnA18 ILE 9 HG12 -0.10 0.02 0.08 -0.04 1.49 1.45 2ojnA18 ILE 9 HG13 -0.06 -0.14 0.14 -0.04 1.21 1.10 2ojnA18 ILE 9 HG23 -0.10 0.02 -0.03 -0.04 0.93 0.78 2ojnA18 ILE 9 HD13 -0.16 0.02 0.04 -0.04 0.88 0.74 2ojnA18 VAL 10 H 0.01 0.60 -0.78 -0.55 8.24 7.53 2ojnA18 VAL 10 HA 0.03 0.08 0.25 -0.75 4.13 3.73 2ojnA18 VAL 10 HB 0.02 0.11 -0.05 -0.04 2.12 2.17 2ojnA18 VAL 10 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 2ojnA18 VAL 10 HG23 0.00 0.00 -0.01 -0.04 0.95 0.90 2ojnA18 HIS 11 H 0.10 0.06 -0.59 -0.55 8.41 7.44 2ojnA18 HIS 11 HA -0.03 0.10 0.33 -0.75 4.63 4.29 2ojnA18 HIS 11 HB2 -0.03 0.07 0.10 -0.04 3.26 3.37 2ojnA18 HIS 11 HB3 -0.04 -0.11 0.15 -0.04 3.20 3.16 2ojnA18 HIS 11 HD2 -0.02 0.03 0.02 -0.04 6.97 6.95 2ojnA18 HIS 11 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 2ojnA18 VAL 12 H 0.14 0.17 0.04 -0.55 8.24 8.04 2ojnA18 VAL 12 HA 0.19 -0.00 0.41 -0.75 4.13 3.97 2ojnA18 VAL 12 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 2ojnA18 VAL 12 HG13 -0.08 0.01 0.08 -0.04 0.97 0.95 2ojnA18 VAL 12 HG23 -0.04 0.03 0.04 -0.04 0.95 0.95 2ojnA18 GLY 13 H 0.06 0.13 -1.10 -0.55 8.43 6.98 2ojnA18 GLY 13 HA2 0.04 -0.02 0.26 -0.51 4.01 3.79 2ojnA18 GLY 13 HA3 0.04 0.09 0.25 -0.51 4.01 3.89 2ojnA18 LYS 14 H 0.02 0.71 -0.20 -0.55 8.42 8.39 2ojnA18 LYS 14 HA -0.09 0.06 0.54 -0.75 4.32 4.07 2ojnA18 LYS 14 HB2 -0.07 0.19 0.20 -0.04 1.87 2.15 2ojnA18 LYS 14 HB3 -0.09 -0.05 -0.02 -0.04 1.79 1.58 2ojnA18 LYS 14 HG2 -0.21 -0.03 0.03 -0.04 1.46 1.21 2ojnA18 LYS 14 HG3 -0.27 0.01 0.04 -0.04 1.46 1.19 2ojnA18 LYS 14 HD2 -0.08 0.10 0.04 -0.04 1.69 1.71 2ojnA18 LYS 14 HD3 -0.11 -0.04 0.01 -0.04 1.68 1.50 2ojnA18 LYS 14 HE2 -0.12 0.00 -0.04 -0.04 2.99 2.80 2ojnA18 LYS 14 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 2ojnA18 THR 15 H 0.06 0.10 -0.13 -0.55 8.28 7.76 2ojnA18 THR 15 HA 0.05 0.03 0.38 -0.75 4.39 4.09 2ojnA18 THR 15 HB 0.07 0.05 0.40 -0.04 4.32 4.80 2ojnA18 THR 15 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.16 2ojnA18 ILE 16 H 0.05 0.27 0.07 -0.55 8.25 8.09 2ojnA18 ILE 16 HA 0.04 -0.03 0.34 -0.75 4.18 3.78 2ojnA18 ILE 16 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 2ojnA18 ILE 16 HG12 0.02 -0.00 -0.04 -0.04 1.49 1.42 2ojnA18 ILE 16 HG13 0.03 0.06 -0.35 -0.04 1.21 0.92 2ojnA18 ILE 16 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.84 2ojnA18 ILE 16 HD13 0.02 -0.02 0.07 -0.04 0.88 0.90 2ojnA18 HIS 17 H 0.15 0.21 -0.95 -0.55 8.41 7.28 2ojnA18 HIS 17 HA 0.01 -0.03 0.42 -0.75 4.63 4.28 2ojnA18 HIS 17 HB2 0.02 0.04 0.16 -0.04 3.26 3.44 2ojnA18 HIS 17 HB3 0.01 0.11 0.27 -0.04 3.20 3.55 2ojnA18 HIS 17 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 2ojnA18 HIS 17 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 2ojnA18 ARG 18 H 0.17 0.87 0.18 -0.55 8.46 9.14 2ojnA18 ARG 18 HA 0.23 -0.02 0.46 -0.75 4.34 4.26 2ojnA18 ARG 18 HB2 0.06 -0.09 0.11 -0.04 1.90 1.94 2ojnA18 ARG 18 HB3 0.07 0.14 0.22 -0.04 1.80 2.19 2ojnA18 ARG 18 HG2 0.04 -0.13 0.05 -0.04 1.67 1.59 2ojnA18 ARG 18 HG3 0.06 0.08 0.06 -0.04 1.67 1.82 2ojnA18 ARG 18 HD2 0.03 -0.04 -0.26 -0.04 3.22 2.91 2ojnA18 ARG 18 HD3 0.04 -0.07 -0.27 -0.04 3.22 2.88 2ojnA18 LEU 19 H 0.07 0.42 -0.38 -0.55 8.37 7.93 2ojnA18 LEU 19 HA 0.02 -0.04 0.35 -0.75 4.35 3.93 2ojnA18 LEU 19 HB2 0.03 0.29 0.23 -0.04 1.64 2.14 2ojnA18 LEU 19 HB3 0.01 0.00 0.00 -0.04 1.64 1.62 2ojnA18 LEU 19 HG 0.03 -0.03 -0.06 -0.04 1.64 1.54 2ojnA18 LEU 19 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2ojnA18 LEU 19 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2ojnA18 VAL 20 H 0.00 0.43 -0.01 -0.55 8.24 8.11 2ojnA18 VAL 20 HA -0.02 -0.04 0.31 -0.75 4.13 3.63 2ojnA18 VAL 20 HB -0.05 -0.07 0.09 -0.04 2.12 2.05 2ojnA18 VAL 20 HG13 -0.03 0.00 0.14 -0.04 0.97 1.03 2ojnA18 VAL 20 HG23 -0.16 0.01 -0.08 -0.04 0.95 0.68 2ojnA18 THR 21 H -0.01 0.14 -0.91 -0.55 8.28 6.96 2ojnA18 THR 21 HA -0.01 0.01 0.55 -0.75 4.39 4.18 2ojnA18 THR 21 HB 0.06 0.07 0.26 -0.04 4.32 4.68 2ojnA18 THR 21 HG23 0.04 -0.03 -0.07 -0.04 1.22 1.12 2ojnA18 GLY 22 H 0.03 0.97 0.24 -0.55 8.43 9.12 2ojnA18 GLY 22 HA2 0.01 0.03 0.38 -0.51 4.01 3.93 2ojnA18 GLY 22 HA3 0.02 -0.07 0.22 -0.51 4.01 3.67