============================================================================= 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 1.585 15.435 -3.963 -99.200 -91.000 PHE 2 1.000 1.689 16.514 1.840 -99.200 -91.000 HIS 3 0.900 -5.070 13.294 3.852 -99.200 -91.000 HIS 4 0.900 -4.058 9.894 -3.348 -99.200 -91.000 PHE 6 1.000 0.124 9.438 6.716 -99.200 -91.000 HIS 11 0.900 -4.177 -0.430 1.080 -99.200 -91.000 HIS 17 0.900 4.621 -8.709 8.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA17 PHE 1 HA -0.30 0.04 0.24 -0.75 4.62 3.84 2ojoA17 PHE 1 HB2 -0.33 0.06 0.11 -0.04 3.15 2.94 2ojoA17 PHE 1 HB3 -1.10 -0.09 0.13 -0.04 3.06 1.97 2ojoA17 PHE 1 HD2 -0.42 -0.01 -0.04 -0.04 7.28 6.77 2ojoA17 PHE 1 HE2 -0.16 0.03 0.00 -0.04 7.38 7.21 2ojoA17 PHE 1 HZ -0.12 0.03 0.01 -0.04 7.32 7.20 2ojoA17 PHE 2 H -0.26 0.23 0.13 -0.55 8.34 7.89 2ojoA17 PHE 2 HA 0.09 0.06 0.44 -0.75 4.62 4.46 2ojoA17 PHE 2 HB2 -0.11 0.02 0.08 -0.04 3.15 3.11 2ojoA17 PHE 2 HB3 0.07 0.04 0.09 -0.04 3.06 3.21 2ojoA17 PHE 2 HD2 -0.00 0.01 0.05 -0.04 7.28 7.30 2ojoA17 PHE 2 HE2 -0.05 0.03 0.01 -0.04 7.38 7.33 2ojoA17 PHE 2 HZ -0.14 0.03 0.01 -0.04 7.32 7.17 2ojoA17 HIS 3 H 0.21 0.17 -0.28 -0.55 8.41 7.96 2ojoA17 HIS 3 HA 0.35 0.11 0.44 -0.75 4.63 4.77 2ojoA17 HIS 3 HB2 0.27 0.04 0.05 -0.04 3.26 3.58 2ojoA17 HIS 3 HB3 0.14 0.04 -0.02 -0.04 3.20 3.31 2ojoA17 HIS 3 HD2 0.15 0.04 0.01 -0.04 6.97 7.12 2ojoA17 HIS 3 HE1 0.06 0.02 -0.03 -0.04 7.75 7.76 2ojoA17 HIS 4 H 0.40 0.21 -0.32 -0.55 8.41 8.16 2ojoA17 HIS 4 HA 0.07 0.07 0.44 -0.75 4.63 4.46 2ojoA17 HIS 4 HB2 -0.09 0.19 0.21 -0.04 3.26 3.53 2ojoA17 HIS 4 HB3 -0.07 -0.01 0.03 -0.04 3.20 3.11 2ojoA17 HIS 4 HD2 0.09 -0.07 -0.03 -0.04 6.97 6.91 2ojoA17 HIS 4 HE1 -0.03 0.01 0.01 -0.04 7.75 7.69 2ojoA17 ILE 5 H 0.11 0.41 0.01 -0.55 8.25 8.22 2ojoA17 ILE 5 HA 0.03 -0.02 0.35 -0.75 4.18 3.78 2ojoA17 ILE 5 HB -0.04 -0.00 0.05 -0.04 1.89 1.86 2ojoA17 ILE 5 HG12 0.05 0.16 0.06 -0.04 1.49 1.72 2ojoA17 ILE 5 HG13 -0.29 0.05 -0.19 -0.04 1.21 0.74 2ojoA17 ILE 5 HG23 -0.01 0.07 0.09 -0.04 0.93 1.04 2ojoA17 ILE 5 HD13 -0.03 -0.00 0.03 -0.04 0.88 0.83 2ojoA17 PHE 6 H 0.21 0.29 -0.52 -0.55 8.34 7.76 2ojoA17 PHE 6 HA 0.08 -0.03 0.33 -0.75 4.62 4.25 2ojoA17 PHE 6 HB2 0.16 0.14 0.11 -0.04 3.15 3.51 2ojoA17 PHE 6 HB3 0.11 -0.01 -0.02 -0.04 3.06 3.10 2ojoA17 PHE 6 HD2 0.12 0.09 0.06 -0.04 7.28 7.51 2ojoA17 PHE 6 HE2 0.06 -0.03 0.00 -0.04 7.38 7.37 2ojoA17 PHE 6 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31 2ojoA17 ARG 7 H 0.21 0.51 -0.38 -0.55 8.46 8.24 2ojoA17 ARG 7 HA 0.22 0.05 0.59 -0.75 4.34 4.44 2ojoA17 ARG 7 HB2 0.04 -0.06 0.26 -0.04 1.90 2.10 2ojoA17 ARG 7 HB3 0.14 -0.05 0.07 -0.04 1.80 1.92 2ojoA17 ARG 7 HG2 0.09 -0.06 0.01 -0.04 1.67 1.68 2ojoA17 ARG 7 HG3 0.15 0.27 0.20 -0.04 1.67 2.25 2ojoA17 ARG 7 HD2 -0.07 0.02 -0.12 -0.04 3.22 3.01 2ojoA17 ARG 7 HD3 -0.14 -0.07 0.05 -0.04 3.22 3.02 2ojoA17 ALA 8 H 0.07 0.41 0.10 -0.55 8.40 8.43 2ojoA17 ALA 8 HA 0.03 0.00 0.32 -0.75 4.34 3.94 2ojoA17 ALA 8 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 2ojoA17 ILE 9 H 0.06 0.50 -0.12 -0.55 8.25 8.14 2ojoA17 ILE 9 HA 0.04 -0.04 0.36 -0.75 4.18 3.79 2ojoA17 ILE 9 HB 0.05 0.17 0.11 -0.04 1.89 2.18 2ojoA17 ILE 9 HG12 -0.00 -0.05 0.04 -0.04 1.49 1.44 2ojoA17 ILE 9 HG13 0.00 -0.00 0.11 -0.04 1.21 1.28 2ojoA17 ILE 9 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.81 2ojoA17 ILE 9 HD13 -0.07 -0.02 -0.08 -0.04 0.88 0.67 2ojoA17 VAL 10 H 0.11 0.34 -0.10 -0.55 8.24 8.04 2ojoA17 VAL 10 HA 0.04 -0.05 0.36 -0.75 4.13 3.73 2ojoA17 VAL 10 HB 0.10 0.20 0.30 -0.04 2.12 2.68 2ojoA17 VAL 10 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 2ojoA17 VAL 10 HG23 0.13 0.02 0.14 -0.04 0.95 1.19 2ojoA17 HIS 11 H 0.18 0.87 -0.13 -0.55 8.41 8.79 2ojoA17 HIS 11 HA 0.02 -0.08 0.37 -0.75 4.63 4.19 2ojoA17 HIS 11 HB2 0.02 0.25 0.10 -0.04 3.26 3.60 2ojoA17 HIS 11 HB3 0.01 -0.07 -0.00 -0.04 3.20 3.09 2ojoA17 HIS 11 HD2 0.02 -0.00 -0.07 -0.04 6.97 6.87 2ojoA17 HIS 11 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2ojoA17 VAL 12 H 0.10 0.66 -0.39 -0.55 8.24 8.06 2ojoA17 VAL 12 HA 0.06 -0.03 0.55 -0.75 4.13 3.96 2ojoA17 VAL 12 HB 0.04 -0.03 0.33 -0.04 2.12 2.42 2ojoA17 VAL 12 HG13 0.03 -0.03 -0.01 -0.04 0.97 0.92 2ojoA17 VAL 12 HG23 0.05 -0.06 0.07 -0.04 0.95 0.97 2ojoA17 ALA 13 H 0.03 0.35 0.15 -0.55 8.40 8.39 2ojoA17 ALA 13 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 2ojoA17 ALA 13 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 2ojoA17 LYS 14 H 0.02 0.50 -0.71 -0.55 8.42 7.68 2ojoA17 LYS 14 HA 0.03 0.05 0.51 -0.75 4.32 4.16 2ojoA17 LYS 14 HB2 -0.03 -0.05 -0.01 -0.04 1.87 1.74 2ojoA17 LYS 14 HB3 -0.04 0.05 0.11 -0.04 1.79 1.87 2ojoA17 LYS 14 HG2 -0.11 -0.04 -0.07 -0.04 1.46 1.20 2ojoA17 LYS 14 HG3 -0.03 -0.00 -0.28 -0.04 1.46 1.11 2ojoA17 LYS 14 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 2ojoA17 LYS 14 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 2ojoA17 LYS 14 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2ojoA17 LYS 14 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 2ojoA17 THR 15 H 0.03 0.54 0.12 -0.55 8.28 8.43 2ojoA17 THR 15 HA 0.03 0.01 0.46 -0.75 4.39 4.13 2ojoA17 THR 15 HB 0.06 -0.03 0.29 -0.04 4.32 4.59 2ojoA17 THR 15 HG23 0.04 -0.03 0.05 -0.04 1.22 1.24 2ojoA17 ILE 16 H 0.05 0.52 0.11 -0.55 8.25 8.39 2ojoA17 ILE 16 HA 0.04 -0.02 0.38 -0.75 4.18 3.82 2ojoA17 ILE 16 HB 0.06 0.13 0.04 -0.04 1.89 2.08 2ojoA17 ILE 16 HG12 0.03 -0.03 0.06 -0.04 1.49 1.50 2ojoA17 ILE 16 HG13 0.04 -0.00 0.17 -0.04 1.21 1.38 2ojoA17 ILE 16 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.85 2ojoA17 ILE 16 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 2ojoA17 HIS 17 H 0.14 0.30 -0.55 -0.55 8.41 7.75 2ojoA17 HIS 17 HA 0.00 -0.01 0.42 -0.75 4.63 4.29 2ojoA17 HIS 17 HB2 0.00 0.18 0.21 -0.04 3.26 3.62 2ojoA17 HIS 17 HB3 0.00 0.10 0.11 -0.04 3.20 3.37 2ojoA17 HIS 17 HD2 0.00 -0.00 -0.00 -0.04 6.97 6.92 2ojoA17 HIS 17 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 2ojoA17 ARG 18 H 0.06 0.32 -0.37 -0.55 8.46 7.92 2ojoA17 ARG 18 HA -0.02 0.04 0.58 -0.75 4.34 4.19 2ojoA17 ARG 18 HB2 0.03 0.25 0.16 -0.04 1.90 2.29 2ojoA17 ARG 18 HB3 0.02 -0.07 0.23 -0.04 1.80 1.94 2ojoA17 ARG 18 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 2ojoA17 ARG 18 HG3 0.01 -0.01 0.02 -0.04 1.67 1.64 2ojoA17 ARG 18 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 2ojoA17 ARG 18 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2ojoA17 LEU 19 H 0.01 1.03 0.18 -0.55 8.37 9.05 2ojoA17 LEU 19 HA -0.01 0.01 0.49 -0.75 4.35 4.09 2ojoA17 LEU 19 HB2 0.01 -0.06 0.06 -0.04 1.64 1.61 2ojoA17 LEU 19 HB3 0.01 0.05 0.10 -0.04 1.64 1.76 2ojoA17 LEU 19 HG -0.00 0.06 -0.31 -0.04 1.64 1.34 2ojoA17 LEU 19 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 2ojoA17 LEU 19 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2ojoA17 VAL 20 H -0.02 0.68 -0.06 -0.55 8.24 8.29 2ojoA17 VAL 20 HA -0.03 -0.01 0.42 -0.75 4.13 3.76 2ojoA17 VAL 20 HB -0.05 0.11 0.20 -0.04 2.12 2.33 2ojoA17 VAL 20 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.76 2ojoA17 VAL 20 HG23 0.01 -0.10 0.02 -0.04 0.95 0.84 2ojoA17 THR 21 H -0.12 0.22 -0.57 -0.55 8.28 7.27 2ojoA17 THR 21 HA -0.13 -0.02 0.51 -0.75 4.39 3.99 2ojoA17 THR 21 HB -0.12 0.08 0.25 -0.04 4.32 4.48 2ojoA17 THR 21 HG23 -0.08 -0.04 0.00 -0.04 1.22 1.07 2ojoA17 GLY 22 H -0.05 0.20 -0.46 -0.55 8.43 7.57 2ojoA17 GLY 22 HA2 -0.02 0.02 0.19 -0.51 4.01 3.68 2ojoA17 GLY 22 HA3 -0.03 0.05 0.20 -0.51 4.01 3.73