============================================================================= 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 -2.068 16.647 -3.554 -99.200 -91.000 PHE 2 1.000 2.428 15.513 2.687 -99.200 -91.000 HIS 3 0.900 -4.734 12.394 0.302 -99.200 -91.000 HIS 4 0.900 -4.317 8.645 -2.780 -99.200 -91.000 PHE 6 1.000 0.901 9.796 6.572 -99.200 -91.000 HIS 11 0.900 -3.421 -1.460 0.448 -99.200 -91.000 HIS 17 0.900 5.028 -7.452 8.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA9 PHE 1 HA -0.16 0.06 0.14 -0.75 4.62 3.91 2ojoA9 PHE 1 HB2 -0.15 0.05 0.05 -0.04 3.15 3.06 2ojoA9 PHE 1 HB3 -0.48 -0.18 0.13 -0.04 3.06 2.49 2ojoA9 PHE 1 HD2 0.02 -0.01 0.05 -0.04 7.28 7.30 2ojoA9 PHE 1 HE2 0.03 0.03 0.02 -0.04 7.38 7.42 2ojoA9 PHE 1 HZ 0.02 0.04 0.02 -0.04 7.32 7.36 2ojoA9 PHE 2 H 0.21 0.17 0.11 -0.55 8.34 8.27 2ojoA9 PHE 2 HA -0.01 0.09 0.42 -0.75 4.62 4.37 2ojoA9 PHE 2 HB2 -0.08 0.01 0.23 -0.04 3.15 3.26 2ojoA9 PHE 2 HB3 0.10 0.05 0.07 -0.04 3.06 3.24 2ojoA9 PHE 2 HD2 0.07 -0.01 0.04 -0.04 7.28 7.33 2ojoA9 PHE 2 HE2 0.02 0.02 0.01 -0.04 7.38 7.40 2ojoA9 PHE 2 HZ 0.02 0.03 0.01 -0.04 7.32 7.33 2ojoA9 HIS 3 H -0.09 0.14 -0.02 -0.55 8.41 7.90 2ojoA9 HIS 3 HA 0.42 0.05 0.34 -0.75 4.63 4.68 2ojoA9 HIS 3 HB2 0.19 0.05 0.00 -0.04 3.26 3.47 2ojoA9 HIS 3 HB3 0.16 0.03 0.11 -0.04 3.20 3.45 2ojoA9 HIS 3 HD2 0.08 0.02 0.03 -0.04 6.97 7.06 2ojoA9 HIS 3 HE1 -0.37 0.14 -0.03 -0.04 7.75 7.44 2ojoA9 HIS 4 H -0.05 0.18 -0.94 -0.55 8.41 7.06 2ojoA9 HIS 4 HA 0.21 0.01 0.50 -0.75 4.63 4.59 2ojoA9 HIS 4 HB2 0.02 0.37 0.13 -0.04 3.26 3.74 2ojoA9 HIS 4 HB3 0.02 -0.06 0.01 -0.04 3.20 3.13 2ojoA9 HIS 4 HD2 0.36 -0.06 -0.16 -0.04 6.97 7.06 2ojoA9 HIS 4 HE1 0.05 -0.01 0.00 -0.04 7.75 7.75 2ojoA9 ILE 5 H 0.06 0.73 0.11 -0.55 8.25 8.59 2ojoA9 ILE 5 HA -0.08 0.01 0.51 -0.75 4.18 3.86 2ojoA9 ILE 5 HB -0.26 -0.04 0.11 -0.04 1.89 1.66 2ojoA9 ILE 5 HG12 -0.43 -0.08 0.05 -0.04 1.49 0.99 2ojoA9 ILE 5 HG13 -0.36 0.03 0.12 -0.04 1.21 0.97 2ojoA9 ILE 5 HG23 -0.24 0.02 0.16 -0.04 0.93 0.82 2ojoA9 ILE 5 HD13 -0.90 -0.03 -0.29 -0.04 0.88 -0.38 2ojoA9 PHE 6 H 0.19 0.34 -0.28 -0.55 8.34 8.04 2ojoA9 PHE 6 HA 0.06 0.05 0.43 -0.75 4.62 4.40 2ojoA9 PHE 6 HB2 0.12 0.17 0.11 -0.04 3.15 3.51 2ojoA9 PHE 6 HB3 0.08 -0.00 0.02 -0.04 3.06 3.12 2ojoA9 PHE 6 HD2 0.12 0.01 -0.06 -0.04 7.28 7.30 2ojoA9 PHE 6 HE2 0.16 -0.02 -0.05 -0.04 7.38 7.43 2ojoA9 PHE 6 HZ 0.11 0.01 -0.03 -0.04 7.32 7.37 2ojoA9 ARG 7 H 0.18 0.24 -0.40 -0.55 8.46 7.92 2ojoA9 ARG 7 HA 0.13 0.09 0.58 -0.75 4.34 4.39 2ojoA9 ARG 7 HB2 -0.05 0.06 0.18 -0.04 1.90 2.06 2ojoA9 ARG 7 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 2ojoA9 ARG 7 HG2 0.20 -0.10 -0.02 -0.04 1.67 1.71 2ojoA9 ARG 7 HG3 0.21 0.15 0.20 -0.04 1.67 2.19 2ojoA9 ARG 7 HD2 0.07 -0.02 0.01 -0.04 3.22 3.23 2ojoA9 ARG 7 HD3 0.13 -0.02 -0.01 -0.04 3.22 3.27 2ojoA9 ALA 8 H -0.01 0.65 0.09 -0.55 8.40 8.59 2ojoA9 ALA 8 HA -0.05 0.01 0.40 -0.75 4.34 3.95 2ojoA9 ALA 8 HB3 -0.05 0.07 0.14 -0.04 1.41 1.53 2ojoA9 ILE 9 H -0.01 0.44 -0.13 -0.55 8.25 8.01 2ojoA9 ILE 9 HA 0.01 0.00 0.36 -0.75 4.18 3.80 2ojoA9 ILE 9 HB -0.00 0.07 0.13 -0.04 1.89 2.04 2ojoA9 ILE 9 HG12 -0.05 -0.05 0.05 -0.04 1.49 1.41 2ojoA9 ILE 9 HG13 -0.06 -0.03 0.16 -0.04 1.21 1.23 2ojoA9 ILE 9 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2ojoA9 ILE 9 HD13 -0.16 0.01 -0.01 -0.04 0.88 0.68 2ojoA9 VAL 10 H 0.08 0.30 -0.37 -0.55 8.24 7.70 2ojoA9 VAL 10 HA 0.04 -0.02 0.39 -0.75 4.13 3.78 2ojoA9 VAL 10 HB 0.13 0.14 0.28 -0.04 2.12 2.62 2ojoA9 VAL 10 HG13 0.06 -0.03 -0.08 -0.04 0.97 0.88 2ojoA9 VAL 10 HG23 0.11 -0.04 0.12 -0.04 0.95 1.10 2ojoA9 HIS 11 H 0.19 0.70 -0.21 -0.55 8.41 8.55 2ojoA9 HIS 11 HA 0.01 -0.05 0.42 -0.75 4.63 4.26 2ojoA9 HIS 11 HB2 -0.00 0.28 0.26 -0.04 3.26 3.76 2ojoA9 HIS 11 HB3 -0.00 -0.04 0.11 -0.04 3.20 3.23 2ojoA9 HIS 11 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 2ojoA9 HIS 11 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 2ojoA9 VAL 12 H 0.12 0.55 0.10 -0.55 8.24 8.45 2ojoA9 VAL 12 HA 0.05 -0.05 0.36 -0.75 4.13 3.74 2ojoA9 VAL 12 HB 0.04 -0.02 0.14 -0.04 2.12 2.24 2ojoA9 VAL 12 HG13 0.03 0.06 0.13 -0.04 0.97 1.15 2ojoA9 VAL 12 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 2ojoA9 ALA 13 H 0.04 0.49 -0.47 -0.55 8.40 7.91 2ojoA9 ALA 13 HA 0.06 0.01 0.51 -0.75 4.34 4.17 2ojoA9 ALA 13 HB3 -0.02 0.08 0.11 -0.04 1.41 1.54 2ojoA9 LYS 14 H -0.01 0.81 0.25 -0.55 8.42 8.91 2ojoA9 LYS 14 HA -0.03 -0.03 0.39 -0.75 4.32 3.91 2ojoA9 LYS 14 HB2 -0.04 -0.05 0.18 -0.04 1.87 1.91 2ojoA9 LYS 14 HB3 -0.08 0.06 0.23 -0.04 1.79 1.96 2ojoA9 LYS 14 HG2 -0.11 -0.04 -0.07 -0.04 1.46 1.20 2ojoA9 LYS 14 HG3 -0.04 -0.03 -0.16 -0.04 1.46 1.20 2ojoA9 LYS 14 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 2ojoA9 LYS 14 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 2ojoA9 LYS 14 HE2 -0.02 0.04 0.01 -0.04 2.99 2.97 2ojoA9 LYS 14 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2ojoA9 THR 15 H -0.07 0.65 0.08 -0.55 8.28 8.39 2ojoA9 THR 15 HA -0.06 -0.03 0.36 -0.75 4.39 3.91 2ojoA9 THR 15 HB 0.01 -0.02 0.05 -0.04 4.32 4.31 2ojoA9 THR 15 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.10 2ojoA9 ILE 16 H 0.04 0.46 -0.13 -0.55 8.25 8.07 2ojoA9 ILE 16 HA 0.01 -0.06 0.40 -0.75 4.18 3.78 2ojoA9 ILE 16 HB 0.11 0.19 0.30 -0.04 1.89 2.45 2ojoA9 ILE 16 HG12 0.02 -0.12 0.11 -0.04 1.49 1.47 2ojoA9 ILE 16 HG13 0.04 -0.01 0.26 -0.04 1.21 1.46 2ojoA9 ILE 16 HG23 0.01 -0.04 -0.03 -0.04 0.93 0.83 2ojoA9 ILE 16 HD13 0.04 -0.06 0.06 -0.04 0.88 0.88 2ojoA9 HIS 17 H 0.20 0.69 -0.18 -0.55 8.41 8.57 2ojoA9 HIS 17 HA -0.01 -0.04 0.40 -0.75 4.63 4.23 2ojoA9 HIS 17 HB2 -0.01 0.25 0.23 -0.04 3.26 3.70 2ojoA9 HIS 17 HB3 -0.01 -0.07 0.03 -0.04 3.20 3.11 2ojoA9 HIS 17 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.93 2ojoA9 HIS 17 HE1 0.00 -0.04 -0.00 -0.04 7.75 7.67 2ojoA9 ARG 18 H 0.05 0.50 -0.34 -0.55 8.46 8.12 2ojoA9 ARG 18 HA 0.02 0.00 0.59 -0.75 4.34 4.19 2ojoA9 ARG 18 HB2 -0.01 0.12 0.05 -0.04 1.90 2.03 2ojoA9 ARG 18 HB3 -0.01 -0.03 0.21 -0.04 1.80 1.92 2ojoA9 ARG 18 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 2ojoA9 ARG 18 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2ojoA9 ARG 18 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.08 2ojoA9 ARG 18 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2ojoA9 LEU 19 H 0.00 1.02 0.23 -0.55 8.37 9.07 2ojoA9 LEU 19 HA -0.01 -0.02 0.46 -0.75 4.35 4.03 2ojoA9 LEU 19 HB2 -0.00 0.06 0.12 -0.04 1.64 1.78 2ojoA9 LEU 19 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 2ojoA9 LEU 19 HG -0.00 -0.02 -0.01 -0.04 1.64 1.56 2ojoA9 LEU 19 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2ojoA9 LEU 19 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 2ojoA9 VAL 20 H -0.03 0.89 -0.07 -0.55 8.24 8.48 2ojoA9 VAL 20 HA -0.04 -0.03 0.39 -0.75 4.13 3.69 2ojoA9 VAL 20 HB -0.12 0.08 0.16 -0.04 2.12 2.20 2ojoA9 VAL 20 HG13 -0.13 -0.03 -0.11 -0.04 0.97 0.66 2ojoA9 VAL 20 HG23 -0.09 -0.04 0.00 -0.04 0.95 0.79 2ojoA9 THR 21 H -0.02 0.25 -0.54 -0.55 8.28 7.41 2ojoA9 THR 21 HA -0.02 0.02 0.52 -0.75 4.39 4.16 2ojoA9 THR 21 HB -0.00 0.14 0.21 -0.04 4.32 4.63 2ojoA9 THR 21 HG23 0.00 -0.05 -0.04 -0.04 1.22 1.09 2ojoA9 GLY 22 H -0.01 0.28 -0.29 -0.55 8.43 7.86 2ojoA9 GLY 22 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 2ojoA9 GLY 22 HA3 -0.01 0.05 0.15 -0.51 4.01 3.69