============================================================================= 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 0.151 13.599 -4.811 -99.200 -91.000 PHE 2 1.000 1.416 15.736 4.049 -99.200 -91.000 HIS 3 0.900 -6.052 9.558 3.862 -99.200 -91.000 HIS 4 0.900 -4.408 9.817 -3.093 -99.200 -91.000 PHE 6 1.000 1.282 8.173 7.206 -99.200 -91.000 HIS 11 0.900 -3.890 -0.475 0.662 -99.200 -91.000 HIS 17 0.900 4.304 -8.441 8.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA14 PHE 1 HA -0.07 0.01 0.25 -0.75 4.62 4.06 2ojoA14 PHE 1 HB2 -0.00 0.04 0.10 -0.04 3.15 3.25 2ojoA14 PHE 1 HB3 -0.06 0.02 -0.03 -0.04 3.06 2.95 2ojoA14 PHE 1 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.21 2ojoA14 PHE 1 HE2 0.02 0.03 0.01 -0.04 7.38 7.39 2ojoA14 PHE 1 HZ 0.03 0.04 0.01 -0.04 7.32 7.35 2ojoA14 PHE 2 H 0.35 0.28 0.12 -0.55 8.34 8.54 2ojoA14 PHE 2 HA 0.17 0.04 0.38 -0.75 4.62 4.45 2ojoA14 PHE 2 HB2 0.08 0.03 0.18 -0.04 3.15 3.40 2ojoA14 PHE 2 HB3 0.07 0.05 -0.03 -0.04 3.06 3.11 2ojoA14 PHE 2 HD2 0.12 0.00 0.07 -0.04 7.28 7.43 2ojoA14 PHE 2 HE2 0.07 0.02 0.02 -0.04 7.38 7.45 2ojoA14 PHE 2 HZ 0.04 0.02 0.01 -0.04 7.32 7.35 2ojoA14 HIS 3 H 0.25 0.14 -0.48 -0.55 8.41 7.78 2ojoA14 HIS 3 HA 0.17 0.11 0.51 -0.75 4.63 4.66 2ojoA14 HIS 3 HB2 0.05 -0.01 0.04 -0.04 3.26 3.31 2ojoA14 HIS 3 HB3 0.01 0.04 -0.05 -0.04 3.20 3.15 2ojoA14 HIS 3 HD2 0.02 0.01 -0.01 -0.04 6.97 6.94 2ojoA14 HIS 3 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 2ojoA14 HIS 4 H 0.13 0.34 -0.15 -0.55 8.41 8.18 2ojoA14 HIS 4 HA -0.05 0.07 0.57 -0.75 4.63 4.47 2ojoA14 HIS 4 HB2 -0.26 0.09 0.24 -0.04 3.26 3.29 2ojoA14 HIS 4 HB3 -0.25 -0.01 0.04 -0.04 3.20 2.93 2ojoA14 HIS 4 HD2 -0.12 -0.00 -0.23 -0.04 6.97 6.57 2ojoA14 HIS 4 HE1 -0.14 0.02 0.01 -0.04 7.75 7.59 2ojoA14 ILE 5 H 0.15 0.63 -0.00 -0.55 8.25 8.48 2ojoA14 ILE 5 HA 0.04 0.03 0.40 -0.75 4.18 3.89 2ojoA14 ILE 5 HB -0.02 0.01 0.03 -0.04 1.89 1.87 2ojoA14 ILE 5 HG12 0.18 0.20 0.14 -0.04 1.49 1.97 2ojoA14 ILE 5 HG13 0.01 0.05 -0.18 -0.04 1.21 1.06 2ojoA14 ILE 5 HG23 0.10 0.05 -0.09 -0.04 0.93 0.95 2ojoA14 ILE 5 HD13 -0.17 -0.02 0.00 -0.04 0.88 0.65 2ojoA14 PHE 6 H 0.31 0.34 -0.27 -0.55 8.34 8.18 2ojoA14 PHE 6 HA 0.08 0.03 0.37 -0.75 4.62 4.34 2ojoA14 PHE 6 HB2 0.15 0.24 0.18 -0.04 3.15 3.69 2ojoA14 PHE 6 HB3 0.15 0.03 -0.04 -0.04 3.06 3.16 2ojoA14 PHE 6 HD2 0.12 0.02 0.07 -0.04 7.28 7.46 2ojoA14 PHE 6 HE2 0.07 -0.01 0.01 -0.04 7.38 7.42 2ojoA14 PHE 6 HZ 0.05 0.00 0.00 -0.04 7.32 7.33 2ojoA14 ARG 7 H 0.23 0.14 -0.81 -0.55 8.46 7.46 2ojoA14 ARG 7 HA 0.21 0.06 0.50 -0.75 4.34 4.36 2ojoA14 ARG 7 HB2 0.12 0.33 0.33 -0.04 1.90 2.65 2ojoA14 ARG 7 HB3 -0.05 -0.11 0.25 -0.04 1.80 1.84 2ojoA14 ARG 7 HG2 -0.17 -0.04 0.00 -0.04 1.67 1.43 2ojoA14 ARG 7 HG3 0.10 -0.02 0.05 -0.04 1.67 1.77 2ojoA14 ARG 7 HD2 -0.12 -0.02 0.00 -0.04 3.22 3.04 2ojoA14 ARG 7 HD3 -0.04 0.07 0.01 -0.04 3.22 3.22 2ojoA14 ALA 8 H -0.01 0.45 0.14 -0.55 8.40 8.43 2ojoA14 ALA 8 HA -0.02 0.01 0.33 -0.75 4.34 3.91 2ojoA14 ALA 8 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 2ojoA14 ILE 9 H 0.02 0.34 -0.13 -0.55 8.25 7.93 2ojoA14 ILE 9 HA 0.01 -0.03 0.34 -0.75 4.18 3.75 2ojoA14 ILE 9 HB -0.05 0.00 0.13 -0.04 1.89 1.93 2ojoA14 ILE 9 HG12 -0.12 -0.01 -0.01 -0.04 1.49 1.31 2ojoA14 ILE 9 HG13 -0.05 0.00 -0.17 -0.04 1.21 0.95 2ojoA14 ILE 9 HG23 -0.06 -0.04 -0.09 -0.04 0.93 0.70 2ojoA14 ILE 9 HD13 -0.03 -0.02 0.08 -0.04 0.88 0.87 2ojoA14 VAL 10 H 0.11 0.32 -0.51 -0.55 8.24 7.61 2ojoA14 VAL 10 HA 0.08 -0.06 0.51 -0.75 4.13 3.90 2ojoA14 VAL 10 HB 0.22 0.24 0.39 -0.04 2.12 2.92 2ojoA14 VAL 10 HG13 0.11 -0.05 -0.05 -0.04 0.97 0.94 2ojoA14 VAL 10 HG23 0.26 -0.07 0.13 -0.04 0.95 1.22 2ojoA14 HIS 11 H 0.26 0.91 0.11 -0.55 8.41 9.14 2ojoA14 HIS 11 HA 0.03 -0.07 0.36 -0.75 4.63 4.19 2ojoA14 HIS 11 HB2 0.01 0.11 0.09 -0.04 3.26 3.44 2ojoA14 HIS 11 HB3 0.00 -0.04 0.01 -0.04 3.20 3.12 2ojoA14 HIS 11 HD2 0.03 0.04 -0.01 -0.04 6.97 7.00 2ojoA14 HIS 11 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.70 2ojoA14 VAL 12 H 0.09 0.38 -0.91 -0.55 8.24 7.25 2ojoA14 VAL 12 HA 0.05 0.02 0.52 -0.75 4.13 3.96 2ojoA14 VAL 12 HB 0.03 0.06 0.28 -0.04 2.12 2.44 2ojoA14 VAL 12 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 2ojoA14 VAL 12 HG23 0.04 -0.06 -0.09 -0.04 0.95 0.79 2ojoA14 ALA 13 H 0.02 0.37 0.17 -0.55 8.40 8.42 2ojoA14 ALA 13 HA 0.03 0.01 0.38 -0.75 4.34 4.01 2ojoA14 ALA 13 HB3 -0.01 0.02 0.16 -0.04 1.41 1.53 2ojoA14 LYS 14 H 0.02 0.37 0.01 -0.55 8.42 8.27 2ojoA14 LYS 14 HA 0.05 0.01 0.31 -0.75 4.32 3.94 2ojoA14 LYS 14 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 2ojoA14 LYS 14 HB3 -0.05 -0.03 0.07 -0.04 1.79 1.74 2ojoA14 LYS 14 HG2 -0.06 -0.01 -0.13 -0.04 1.46 1.22 2ojoA14 LYS 14 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 2ojoA14 LYS 14 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2ojoA14 LYS 14 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.55 2ojoA14 LYS 14 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2ojoA14 LYS 14 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 2ojoA14 THR 15 H -0.03 0.25 -0.23 -0.55 8.28 7.73 2ojoA14 THR 15 HA -0.02 -0.00 0.41 -0.75 4.39 4.03 2ojoA14 THR 15 HB 0.01 0.08 0.27 -0.04 4.32 4.64 2ojoA14 THR 15 HG23 -0.01 -0.04 0.03 -0.04 1.22 1.17 2ojoA14 ILE 16 H 0.03 0.66 0.06 -0.55 8.25 8.44 2ojoA14 ILE 16 HA 0.02 -0.06 0.41 -0.75 4.18 3.80 2ojoA14 ILE 16 HB 0.05 0.12 0.19 -0.04 1.89 2.21 2ojoA14 ILE 16 HG12 0.02 -0.08 0.08 -0.04 1.49 1.46 2ojoA14 ILE 16 HG13 0.03 0.03 0.23 -0.04 1.21 1.45 2ojoA14 ILE 16 HG23 0.04 -0.04 -0.05 -0.04 0.93 0.84 2ojoA14 ILE 16 HD13 0.03 -0.06 -0.19 -0.04 0.88 0.62 2ojoA14 HIS 17 H 0.13 0.93 -0.26 -0.55 8.41 8.67 2ojoA14 HIS 17 HA -0.00 -0.05 0.46 -0.75 4.63 4.28 2ojoA14 HIS 17 HB2 -0.00 0.03 0.11 -0.04 3.26 3.35 2ojoA14 HIS 17 HB3 -0.00 0.10 0.09 -0.04 3.20 3.34 2ojoA14 HIS 17 HD2 -0.00 -0.00 -0.05 -0.04 6.97 6.87 2ojoA14 HIS 17 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 2ojoA14 ARG 18 H 0.04 0.44 -0.14 -0.55 8.46 8.26 2ojoA14 ARG 18 HA -0.04 0.02 0.59 -0.75 4.34 4.14 2ojoA14 ARG 18 HB2 0.01 0.05 0.08 -0.04 1.90 2.00 2ojoA14 ARG 18 HB3 -0.01 -0.04 0.27 -0.04 1.80 1.98 2ojoA14 ARG 18 HG2 -0.02 0.05 -0.08 -0.04 1.67 1.58 2ojoA14 ARG 18 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 2ojoA14 ARG 18 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 2ojoA14 ARG 18 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2ojoA14 LEU 19 H -0.01 1.05 0.16 -0.55 8.37 9.03 2ojoA14 LEU 19 HA -0.02 0.04 0.51 -0.75 4.35 4.13 2ojoA14 LEU 19 HB2 -0.00 0.07 0.10 -0.04 1.64 1.76 2ojoA14 LEU 19 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 2ojoA14 LEU 19 HG -0.01 -0.00 -0.04 -0.04 1.64 1.55 2ojoA14 LEU 19 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 2ojoA14 LEU 19 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 2ojoA14 VAL 20 H -0.03 0.69 -0.06 -0.55 8.24 8.29 2ojoA14 VAL 20 HA -0.03 -0.02 0.43 -0.75 4.13 3.76 2ojoA14 VAL 20 HB -0.05 0.14 0.25 -0.04 2.12 2.42 2ojoA14 VAL 20 HG13 -0.04 -0.03 -0.05 -0.04 0.97 0.80 2ojoA14 VAL 20 HG23 0.01 -0.03 0.06 -0.04 0.95 0.95 2ojoA14 THR 21 H -0.12 0.28 -0.51 -0.55 8.28 7.38 2ojoA14 THR 21 HA -0.11 -0.00 0.51 -0.75 4.39 4.03 2ojoA14 THR 21 HB -0.31 0.10 0.18 -0.04 4.32 4.25 2ojoA14 THR 21 HG23 -0.09 -0.01 0.10 -0.04 1.22 1.18 2ojoA14 GLY 22 H -0.05 0.22 -0.49 -0.55 8.43 7.55 2ojoA14 GLY 22 HA2 -0.03 0.03 0.09 -0.51 4.01 3.60 2ojoA14 GLY 22 HA3 -0.03 0.05 0.37 -0.51 4.01 3.89