============================================================================= 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 -0.142 9.877 17.611 -99.200 -91.000 PHE 2 1.000 -7.311 13.764 12.607 -99.200 -91.000 HIS 3 0.900 1.517 8.934 8.925 -99.200 -91.000 HIS 4 0.900 -1.903 4.634 10.283 -99.200 -91.000 PHE 6 1.000 -1.887 13.590 6.120 -99.200 -91.000 HIS 11 0.900 -4.497 -0.004 8.502 -99.200 -91.000 HIS 17 0.900 1.958 -8.147 1.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojnA11 PHE 1 HA 0.10 0.01 0.13 -0.75 4.62 4.10 2ojnA11 PHE 1 HB2 0.00 0.03 0.06 -0.04 3.15 3.20 2ojnA11 PHE 1 HB3 0.03 -0.06 0.18 -0.04 3.06 3.18 2ojnA11 PHE 1 HD2 0.04 -0.02 0.02 -0.04 7.28 7.28 2ojnA11 PHE 1 HE2 0.02 0.02 0.01 -0.04 7.38 7.38 2ojnA11 PHE 1 HZ 0.02 0.02 0.01 -0.04 7.32 7.32 2ojnA11 PHE 2 H 0.38 0.25 0.03 -0.55 8.34 8.44 2ojnA11 PHE 2 HA 0.19 0.07 0.52 -0.75 4.62 4.65 2ojnA11 PHE 2 HB2 0.04 0.04 0.18 -0.04 3.15 3.38 2ojnA11 PHE 2 HB3 0.07 -0.04 0.25 -0.04 3.06 3.31 2ojnA11 PHE 2 HD2 0.07 0.00 0.03 -0.04 7.28 7.34 2ojnA11 PHE 2 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 2ojnA11 PHE 2 HZ 0.04 0.01 -0.01 -0.04 7.32 7.31 2ojnA11 HIS 3 H 0.29 0.61 -0.41 -0.55 8.41 8.35 2ojnA11 HIS 3 HA 0.33 0.19 0.76 -0.75 4.63 5.16 2ojnA11 HIS 3 HB2 0.14 0.01 -0.12 -0.04 3.26 3.25 2ojnA11 HIS 3 HB3 0.04 0.04 -0.06 -0.04 3.20 3.18 2ojnA11 HIS 3 HD2 -0.15 0.00 0.03 -0.04 6.97 6.81 2ojnA11 HIS 3 HE1 -0.11 -0.00 -0.00 -0.04 7.75 7.59 2ojnA11 HIS 4 H 0.15 0.15 0.07 -0.55 8.41 8.23 2ojnA11 HIS 4 HA -0.18 0.17 0.73 -0.75 4.63 4.58 2ojnA11 HIS 4 HB2 0.02 0.04 0.13 -0.04 3.26 3.42 2ojnA11 HIS 4 HB3 0.00 0.01 0.11 -0.04 3.20 3.28 2ojnA11 HIS 4 HD2 0.04 0.03 0.01 -0.04 6.97 7.02 2ojnA11 HIS 4 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.66 2ojnA11 ILE 5 H 0.17 -0.04 -0.38 -0.55 8.25 7.44 2ojnA11 ILE 5 HA 0.06 0.20 0.90 -0.75 4.18 4.59 2ojnA11 ILE 5 HB 0.21 0.04 -0.05 -0.04 1.89 2.05 2ojnA11 ILE 5 HG12 0.45 -0.07 -0.03 -0.04 1.49 1.80 2ojnA11 ILE 5 HG13 0.48 0.06 0.00 -0.04 1.21 1.71 2ojnA11 ILE 5 HG23 0.06 0.01 -0.08 -0.04 0.93 0.87 2ojnA11 ILE 5 HD13 0.01 -0.06 -0.10 -0.04 0.88 0.69 2ojnA11 PHE 6 H 0.47 -0.02 -0.07 -0.55 8.34 8.17 2ojnA11 PHE 6 HA 0.04 0.20 0.67 -0.75 4.62 4.78 2ojnA11 PHE 6 HB2 0.05 -0.01 0.16 -0.04 3.15 3.31 2ojnA11 PHE 6 HB3 0.09 -0.03 0.07 -0.04 3.06 3.16 2ojnA11 PHE 6 HD2 0.10 -0.07 0.09 -0.04 7.28 7.35 2ojnA11 PHE 6 HE2 0.13 0.01 0.07 -0.04 7.38 7.54 2ojnA11 PHE 6 HZ 0.11 -0.02 -0.01 -0.04 7.32 7.36 2ojnA11 ARG 7 H 0.17 0.05 0.12 -0.55 8.46 8.24 2ojnA11 ARG 7 HA -0.17 -0.01 0.32 -0.75 4.34 3.74 2ojnA11 ARG 7 HB2 -2.14 -0.12 -0.67 -0.04 1.90 -1.06 2ojnA11 ARG 7 HB3 -0.55 0.13 0.11 -0.04 1.80 1.44 2ojnA11 ARG 7 HG2 -0.14 0.01 0.11 -0.04 1.67 1.60 2ojnA11 ARG 7 HG3 -0.18 -0.06 0.04 -0.04 1.67 1.43 2ojnA11 ARG 7 HD2 -0.09 -0.03 -0.01 -0.04 3.22 3.05 2ojnA11 ARG 7 HD3 0.03 0.04 0.03 -0.04 3.22 3.28 2ojnA11 PRO 8 HA -0.06 0.16 0.65 -0.51 4.44 4.68 2ojnA11 PRO 8 HB2 -0.03 -0.01 0.13 -0.04 2.28 2.32 2ojnA11 PRO 8 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 2ojnA11 PRO 8 HG2 -0.05 0.01 0.18 -0.04 2.03 2.13 2ojnA11 PRO 8 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 2ojnA11 PRO 8 HD2 -0.16 0.12 0.19 -0.04 3.68 3.79 2ojnA11 PRO 8 HD3 -0.08 0.08 0.10 -0.04 3.65 3.70 2ojnA11 ILE 9 H -0.07 0.36 -0.13 -0.55 8.25 7.86 2ojnA11 ILE 9 HA -0.05 0.08 0.31 -0.75 4.18 3.76 2ojnA11 ILE 9 HB -0.03 0.23 -0.08 -0.04 1.89 1.96 2ojnA11 ILE 9 HG12 0.02 -0.27 0.07 -0.04 1.49 1.28 2ojnA11 ILE 9 HG13 0.04 0.09 0.08 -0.04 1.21 1.38 2ojnA11 ILE 9 HG23 -0.01 -0.00 0.06 -0.04 0.93 0.93 2ojnA11 ILE 9 HD13 -0.05 0.03 0.10 -0.04 0.88 0.92 2ojnA11 VAL 10 H -0.02 0.56 0.47 -0.55 8.24 8.71 2ojnA11 VAL 10 HA 0.02 0.05 0.36 -0.75 4.13 3.80 2ojnA11 VAL 10 HB 0.00 0.11 0.15 -0.04 2.12 2.35 2ojnA11 VAL 10 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.94 2ojnA11 VAL 10 HG23 0.01 -0.02 0.09 -0.04 0.95 0.99 2ojnA11 HIS 11 H 0.14 0.08 -0.60 -0.55 8.41 7.49 2ojnA11 HIS 11 HA -0.03 0.07 0.33 -0.75 4.63 4.25 2ojnA11 HIS 11 HB2 -0.16 0.06 0.13 -0.04 3.26 3.25 2ojnA11 HIS 11 HB3 -0.08 -0.04 0.15 -0.04 3.20 3.19 2ojnA11 HIS 11 HD2 -0.64 0.03 0.04 -0.04 6.97 6.36 2ojnA11 HIS 11 HE1 -0.08 0.01 -0.04 -0.04 7.75 7.59 2ojnA11 VAL 12 H 0.13 0.23 0.01 -0.55 8.24 8.07 2ojnA11 VAL 12 HA 0.18 -0.02 0.41 -0.75 4.13 3.95 2ojnA11 VAL 12 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 2ojnA11 VAL 12 HG13 -0.07 0.02 0.09 -0.04 0.97 0.96 2ojnA11 VAL 12 HG23 -0.00 0.02 0.02 -0.04 0.95 0.94 2ojnA11 GLY 13 H 0.06 0.09 -1.15 -0.55 8.43 6.89 2ojnA11 GLY 13 HA2 0.04 -0.04 0.29 -0.51 4.01 3.80 2ojnA11 GLY 13 HA3 0.03 0.10 0.32 -0.51 4.01 3.95 2ojnA11 LYS 14 H 0.01 0.73 -0.16 -0.55 8.42 8.44 2ojnA11 LYS 14 HA -0.09 0.05 0.54 -0.75 4.32 4.07 2ojnA11 LYS 14 HB2 -0.08 0.16 0.19 -0.04 1.87 2.10 2ojnA11 LYS 14 HB3 -0.09 -0.04 -0.03 -0.04 1.79 1.59 2ojnA11 LYS 14 HG2 -0.29 -0.02 0.04 -0.04 1.46 1.15 2ojnA11 LYS 14 HG3 -0.20 -0.00 0.00 -0.04 1.46 1.22 2ojnA11 LYS 14 HD2 -0.12 -0.01 0.00 -0.04 1.69 1.52 2ojnA11 LYS 14 HD3 -0.14 -0.01 -0.00 -0.04 1.68 1.49 2ojnA11 LYS 14 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.84 2ojnA11 LYS 14 HE3 -0.08 0.06 0.01 -0.04 2.99 2.93 2ojnA11 THR 15 H 0.06 0.11 -0.10 -0.55 8.28 7.80 2ojnA11 THR 15 HA 0.04 0.03 0.36 -0.75 4.39 4.07 2ojnA11 THR 15 HB 0.07 0.08 0.40 -0.04 4.32 4.83 2ojnA11 THR 15 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 2ojnA11 ILE 16 H 0.05 0.26 0.07 -0.55 8.25 8.08 2ojnA11 ILE 16 HA 0.03 0.00 0.35 -0.75 4.18 3.81 2ojnA11 ILE 16 HB 0.02 0.02 0.01 -0.04 1.89 1.90 2ojnA11 ILE 16 HG12 0.04 -0.04 -0.06 -0.04 1.49 1.38 2ojnA11 ILE 16 HG13 0.07 -0.05 -0.07 -0.04 1.21 1.11 2ojnA11 ILE 16 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 2ojnA11 ILE 16 HD13 0.04 0.02 -0.07 -0.04 0.88 0.83 2ojnA11 HIS 17 H 0.14 0.22 -0.90 -0.55 8.41 7.33 2ojnA11 HIS 17 HA 0.00 -0.03 0.45 -0.75 4.63 4.30 2ojnA11 HIS 17 HB2 0.00 0.10 0.20 -0.04 3.26 3.53 2ojnA11 HIS 17 HB3 0.00 0.08 0.31 -0.04 3.20 3.55 2ojnA11 HIS 17 HD2 0.00 -0.00 0.02 -0.04 6.97 6.94 2ojnA11 HIS 17 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 2ojnA11 ARG 18 H 0.14 0.95 0.13 -0.55 8.46 9.12 2ojnA11 ARG 18 HA 0.17 -0.01 0.57 -0.75 4.34 4.31 2ojnA11 ARG 18 HB2 0.04 -0.02 0.13 -0.04 1.90 2.02 2ojnA11 ARG 18 HB3 0.05 0.11 0.22 -0.04 1.80 2.14 2ojnA11 ARG 18 HG2 0.04 -0.06 0.15 -0.04 1.67 1.76 2ojnA11 ARG 18 HG3 0.02 -0.03 0.03 -0.04 1.67 1.64 2ojnA11 ARG 18 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 2ojnA11 ARG 18 HD3 0.03 0.06 -0.60 -0.04 3.22 2.67 2ojnA11 LEU 19 H 0.05 0.41 -0.33 -0.55 8.37 7.95 2ojnA11 LEU 19 HA 0.02 0.04 0.55 -0.75 4.35 4.21 2ojnA11 LEU 19 HB2 0.02 0.14 0.16 -0.04 1.64 1.92 2ojnA11 LEU 19 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 2ojnA11 LEU 19 HG 0.02 0.00 -0.06 -0.04 1.64 1.56 2ojnA11 LEU 19 HD13 0.03 -0.07 -0.30 -0.04 0.93 0.54 2ojnA11 LEU 19 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.81 2ojnA11 VAL 20 H -0.01 0.37 -0.16 -0.55 8.24 7.89 2ojnA11 VAL 20 HA -0.03 0.05 0.48 -0.75 4.13 3.88 2ojnA11 VAL 20 HB -0.07 -0.05 0.08 -0.04 2.12 2.04 2ojnA11 VAL 20 HG13 -0.04 -0.05 0.10 -0.04 0.97 0.94 2ojnA11 VAL 20 HG23 -0.19 0.01 -0.01 -0.04 0.95 0.72 2ojnA11 THR 21 H -0.01 0.18 -0.33 -0.55 8.28 7.57 2ojnA11 THR 21 HA -0.02 0.10 0.62 -0.75 4.39 4.33 2ojnA11 THR 21 HB 0.05 -0.01 0.12 -0.04 4.32 4.44 2ojnA11 THR 21 HG23 0.03 -0.02 -0.00 -0.04 1.22 1.18 2ojnA11 GLY 22 H 0.02 0.44 -0.10 -0.55 8.43 8.25 2ojnA11 GLY 22 HA2 0.01 0.09 0.45 -0.51 4.01 4.05 2ojnA11 GLY 22 HA3 0.01 0.02 0.22 -0.51 4.01 3.75