============================================================================= 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 1.959 15.658 -3.826 -99.200 -91.000 PHE 2 1.000 2.322 13.990 4.131 -99.200 -91.000 HIS 3 0.900 -5.823 12.921 3.166 -99.200 -91.000 HIS 4 0.900 -5.152 9.755 -2.695 -99.200 -91.000 PHE 6 1.000 0.748 8.818 6.793 -99.200 -91.000 HIS 11 0.900 -3.608 0.733 1.104 -99.200 -91.000 HIS 17 0.900 4.071 -8.489 8.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA4 PHE 1 HA -0.06 0.05 0.23 -0.75 4.62 4.08 2ojoA4 PHE 1 HB2 -0.04 0.04 0.11 -0.04 3.15 3.22 2ojoA4 PHE 1 HB3 0.04 -0.09 0.13 -0.04 3.06 3.10 2ojoA4 PHE 1 HD2 -0.05 -0.01 -0.06 -0.04 7.28 7.11 2ojoA4 PHE 1 HE2 -0.04 0.02 -0.00 -0.04 7.38 7.32 2ojoA4 PHE 1 HZ -0.02 0.03 0.00 -0.04 7.32 7.29 2ojoA4 PHE 2 H 0.36 0.20 0.13 -0.55 8.34 8.48 2ojoA4 PHE 2 HA 0.23 0.12 0.55 -0.75 4.62 4.76 2ojoA4 PHE 2 HB2 0.09 0.00 0.14 -0.04 3.15 3.34 2ojoA4 PHE 2 HB3 0.19 0.04 -0.01 -0.04 3.06 3.23 2ojoA4 PHE 2 HD2 0.26 -0.01 0.07 -0.04 7.28 7.55 2ojoA4 PHE 2 HE2 0.19 0.01 0.01 -0.04 7.38 7.55 2ojoA4 PHE 2 HZ 0.08 0.02 0.00 -0.04 7.32 7.38 2ojoA4 HIS 3 H 0.28 0.14 -0.14 -0.55 8.41 8.14 2ojoA4 HIS 3 HA 0.20 0.14 0.47 -0.75 4.63 4.69 2ojoA4 HIS 3 HB2 0.00 0.02 0.15 -0.04 3.26 3.40 2ojoA4 HIS 3 HB3 0.26 0.05 0.00 -0.04 3.20 3.47 2ojoA4 HIS 3 HD2 0.09 0.02 0.00 -0.04 6.97 7.04 2ojoA4 HIS 3 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2ojoA4 HIS 4 H 0.11 0.18 -0.05 -0.55 8.41 8.10 2ojoA4 HIS 4 HA 0.10 0.08 0.39 -0.75 4.63 4.45 2ojoA4 HIS 4 HB2 0.05 0.04 0.11 -0.04 3.26 3.42 2ojoA4 HIS 4 HB3 0.05 0.02 0.04 -0.04 3.20 3.27 2ojoA4 HIS 4 HD2 0.01 0.03 0.03 -0.04 6.97 6.99 2ojoA4 HIS 4 HE1 0.11 0.02 0.00 -0.04 7.75 7.84 2ojoA4 ILE 5 H 0.16 0.32 -0.21 -0.55 8.25 7.97 2ojoA4 ILE 5 HA 0.02 -0.02 0.35 -0.75 4.18 3.78 2ojoA4 ILE 5 HB 0.00 0.34 0.23 -0.04 1.89 2.42 2ojoA4 ILE 5 HG12 -0.07 -0.02 0.06 -0.04 1.49 1.42 2ojoA4 ILE 5 HG13 -0.18 0.02 -0.00 -0.04 1.21 1.00 2ojoA4 ILE 5 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2ojoA4 ILE 5 HD13 -0.14 -0.02 -0.12 -0.04 0.88 0.56 2ojoA4 PHE 6 H 0.31 0.31 -0.54 -0.55 8.34 7.87 2ojoA4 PHE 6 HA 0.03 -0.02 0.37 -0.75 4.62 4.25 2ojoA4 PHE 6 HB2 0.15 0.30 0.20 -0.04 3.15 3.76 2ojoA4 PHE 6 HB3 0.03 -0.01 -0.00 -0.04 3.06 3.04 2ojoA4 PHE 6 HD2 0.27 0.06 0.09 -0.04 7.28 7.66 2ojoA4 PHE 6 HE2 0.19 -0.01 0.02 -0.04 7.38 7.54 2ojoA4 PHE 6 HZ 0.09 -0.01 0.01 -0.04 7.32 7.37 2ojoA4 ARG 7 H 0.11 0.51 -0.40 -0.55 8.46 8.13 2ojoA4 ARG 7 HA -0.34 0.05 0.63 -0.75 4.34 3.92 2ojoA4 ARG 7 HB2 -0.01 0.01 0.22 -0.04 1.90 2.08 2ojoA4 ARG 7 HB3 -0.33 -0.05 0.07 -0.04 1.80 1.44 2ojoA4 ARG 7 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2ojoA4 ARG 7 HG3 0.11 0.30 0.18 -0.04 1.67 2.21 2ojoA4 ARG 7 HD2 0.18 -0.06 -0.29 -0.04 3.22 3.00 2ojoA4 ARG 7 HD3 0.06 -0.05 0.02 -0.04 3.22 3.22 2ojoA4 ALA 8 H 0.01 0.62 0.11 -0.55 8.40 8.59 2ojoA4 ALA 8 HA 0.15 -0.00 0.35 -0.75 4.34 4.09 2ojoA4 ALA 8 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2ojoA4 ILE 9 H -0.04 0.50 -0.11 -0.55 8.25 8.04 2ojoA4 ILE 9 HA -0.02 0.00 0.42 -0.75 4.18 3.83 2ojoA4 ILE 9 HB -0.08 -0.03 0.03 -0.04 1.89 1.78 2ojoA4 ILE 9 HG12 -0.10 0.20 0.06 -0.04 1.49 1.61 2ojoA4 ILE 9 HG13 -0.11 0.06 -0.05 -0.04 1.21 1.07 2ojoA4 ILE 9 HG23 -0.08 -0.01 0.03 -0.04 0.93 0.83 2ojoA4 ILE 9 HD13 -0.35 -0.03 -0.05 -0.04 0.88 0.41 2ojoA4 VAL 10 H -0.07 0.28 -0.33 -0.55 8.24 7.57 2ojoA4 VAL 10 HA 0.01 -0.02 0.40 -0.75 4.13 3.77 2ojoA4 VAL 10 HB -0.12 0.11 0.41 -0.04 2.12 2.48 2ojoA4 VAL 10 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.80 2ojoA4 VAL 10 HG23 0.11 -0.06 0.12 -0.04 0.95 1.08 2ojoA4 HIS 11 H -0.21 1.06 0.05 -0.55 8.41 8.76 2ojoA4 HIS 11 HA 0.03 -0.04 0.37 -0.75 4.63 4.23 2ojoA4 HIS 11 HB2 0.02 0.19 0.16 -0.04 3.26 3.60 2ojoA4 HIS 11 HB3 0.01 -0.08 0.02 -0.04 3.20 3.11 2ojoA4 HIS 11 HD2 0.01 -0.05 -0.24 -0.04 6.97 6.64 2ojoA4 HIS 11 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2ojoA4 VAL 12 H 0.10 0.45 -0.35 -0.55 8.24 7.88 2ojoA4 VAL 12 HA 0.06 -0.08 0.45 -0.75 4.13 3.80 2ojoA4 VAL 12 HB 0.03 0.04 0.27 -0.04 2.12 2.42 2ojoA4 VAL 12 HG13 0.02 -0.02 -0.00 -0.04 0.97 0.93 2ojoA4 VAL 12 HG23 0.05 0.00 0.13 -0.04 0.95 1.09 2ojoA4 ALA 13 H 0.04 0.38 0.11 -0.55 8.40 8.38 2ojoA4 ALA 13 HA 0.06 -0.04 0.33 -0.75 4.34 3.93 2ojoA4 ALA 13 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 2ojoA4 LYS 14 H 0.08 0.50 -0.78 -0.55 8.42 7.67 2ojoA4 LYS 14 HA 0.06 0.03 0.52 -0.75 4.32 4.18 2ojoA4 LYS 14 HB2 0.07 -0.04 -0.00 -0.04 1.87 1.85 2ojoA4 LYS 14 HB3 0.11 0.07 0.18 -0.04 1.79 2.11 2ojoA4 LYS 14 HG2 0.04 -0.00 -0.25 -0.04 1.46 1.21 2ojoA4 LYS 14 HG3 0.04 -0.04 -0.02 -0.04 1.46 1.40 2ojoA4 LYS 14 HD2 0.12 0.01 0.04 -0.04 1.69 1.81 2ojoA4 LYS 14 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.62 2ojoA4 LYS 14 HE2 0.08 -0.01 -0.04 -0.04 2.99 2.98 2ojoA4 LYS 14 HE3 0.15 0.01 -0.11 -0.04 2.99 3.00 2ojoA4 THR 15 H 0.08 0.98 0.35 -0.55 8.28 9.14 2ojoA4 THR 15 HA 0.03 0.03 0.54 -0.75 4.39 4.24 2ojoA4 THR 15 HB 0.04 -0.09 0.22 -0.04 4.32 4.45 2ojoA4 THR 15 HG23 0.01 -0.02 0.03 -0.04 1.22 1.19 2ojoA4 ILE 16 H 0.06 0.37 0.23 -0.55 8.25 8.36 2ojoA4 ILE 16 HA 0.04 -0.02 0.37 -0.75 4.18 3.81 2ojoA4 ILE 16 HB 0.05 0.23 -0.09 -0.04 1.89 2.04 2ojoA4 ILE 16 HG12 0.02 -0.03 0.02 -0.04 1.49 1.46 2ojoA4 ILE 16 HG13 0.02 0.00 0.04 -0.04 1.21 1.23 2ojoA4 ILE 16 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.73 2ojoA4 ILE 16 HD13 0.03 -0.00 0.08 -0.04 0.88 0.94 2ojoA4 HIS 17 H 0.14 0.34 -0.65 -0.55 8.41 7.70 2ojoA4 HIS 17 HA 0.01 -0.02 0.43 -0.75 4.63 4.29 2ojoA4 HIS 17 HB2 0.01 -0.01 0.18 -0.04 3.26 3.40 2ojoA4 HIS 17 HB3 0.02 0.20 0.16 -0.04 3.20 3.53 2ojoA4 HIS 17 HD2 0.01 -0.01 0.04 -0.04 6.97 6.97 2ojoA4 HIS 17 HE1 0.01 -0.02 0.03 -0.04 7.75 7.72 2ojoA4 ARG 18 H 0.08 0.28 -0.33 -0.55 8.46 7.94 2ojoA4 ARG 18 HA -0.02 0.05 0.60 -0.75 4.34 4.22 2ojoA4 ARG 18 HB2 0.01 0.31 0.28 -0.04 1.90 2.45 2ojoA4 ARG 18 HB3 0.02 -0.09 0.26 -0.04 1.80 1.95 2ojoA4 ARG 18 HG2 -0.01 0.04 0.07 -0.04 1.67 1.73 2ojoA4 ARG 18 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 2ojoA4 ARG 18 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.11 2ojoA4 ARG 18 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 2ojoA4 LEU 19 H 0.04 1.01 0.15 -0.55 8.37 9.03 2ojoA4 LEU 19 HA 0.02 0.04 0.47 -0.75 4.35 4.13 2ojoA4 LEU 19 HB2 0.02 0.02 0.03 -0.04 1.64 1.67 2ojoA4 LEU 19 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 2ojoA4 LEU 19 HG 0.01 0.02 0.07 -0.04 1.64 1.70 2ojoA4 LEU 19 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2ojoA4 LEU 19 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2ojoA4 VAL 20 H 0.06 0.60 -0.16 -0.55 8.24 8.19 2ojoA4 VAL 20 HA 0.03 -0.01 0.43 -0.75 4.13 3.82 2ojoA4 VAL 20 HB 0.07 0.11 0.21 -0.04 2.12 2.48 2ojoA4 VAL 20 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2ojoA4 VAL 20 HG23 0.01 -0.10 0.02 -0.04 0.95 0.84 2ojoA4 THR 21 H 0.10 0.27 -0.52 -0.55 8.28 7.58 2ojoA4 THR 21 HA 0.07 -0.03 0.48 -0.75 4.39 4.16 2ojoA4 THR 21 HB 0.05 0.17 0.22 -0.04 4.32 4.71 2ojoA4 THR 21 HG23 0.02 -0.05 0.02 -0.04 1.22 1.17 2ojoA4 GLY 22 H 0.03 0.21 -0.55 -0.55 8.43 7.58 2ojoA4 GLY 22 HA2 0.01 0.03 0.16 -0.51 4.01 3.71 2ojoA4 GLY 22 HA3 0.01 0.08 0.30 -0.51 4.01 3.90