============================================================================= 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 1.154 16.206 -2.030 -99.200 -91.000 PHE 2 1.000 2.492 14.344 3.546 -99.200 -91.000 HIS 3 0.900 -5.269 12.948 3.607 -99.200 -91.000 HIS 4 0.900 -3.779 8.602 -3.988 -99.200 -91.000 PHE 6 1.000 0.672 8.090 6.946 -99.200 -91.000 HIS 11 0.900 -4.513 -0.415 1.655 -99.200 -91.000 HIS 17 0.900 3.798 -7.879 9.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA10 PHE 1 HA 0.04 -0.01 0.20 -0.75 4.62 4.10 2ojoA10 PHE 1 HB2 0.01 -0.04 0.09 -0.04 3.15 3.18 2ojoA10 PHE 1 HB3 -0.00 0.06 0.08 -0.04 3.06 3.15 2ojoA10 PHE 1 HD2 0.05 -0.02 -0.08 -0.04 7.28 7.19 2ojoA10 PHE 1 HE2 0.12 0.03 -0.01 -0.04 7.38 7.48 2ojoA10 PHE 1 HZ 0.10 0.04 -0.00 -0.04 7.32 7.42 2ojoA10 PHE 2 H -0.42 0.37 0.12 -0.55 8.34 7.85 2ojoA10 PHE 2 HA -0.10 0.05 0.42 -0.75 4.62 4.23 2ojoA10 PHE 2 HB2 -0.56 0.06 0.18 -0.04 3.15 2.78 2ojoA10 PHE 2 HB3 -0.41 0.03 -0.03 -0.04 3.06 2.62 2ojoA10 PHE 2 HD2 -0.40 0.00 -0.00 -0.04 7.28 6.83 2ojoA10 PHE 2 HE2 0.03 0.02 0.00 -0.04 7.38 7.39 2ojoA10 PHE 2 HZ 0.02 0.02 0.00 -0.04 7.32 7.33 2ojoA10 HIS 3 H -0.20 0.15 -0.27 -0.55 8.41 7.55 2ojoA10 HIS 3 HA 0.07 0.09 0.36 -0.75 4.63 4.39 2ojoA10 HIS 3 HB2 0.12 -0.01 0.01 -0.04 3.26 3.35 2ojoA10 HIS 3 HB3 0.07 0.05 0.01 -0.04 3.20 3.29 2ojoA10 HIS 3 HD2 0.03 0.04 0.02 -0.04 6.97 7.01 2ojoA10 HIS 3 HE1 -0.06 0.03 -0.02 -0.04 7.75 7.66 2ojoA10 HIS 4 H 0.31 0.22 -0.44 -0.55 8.41 7.96 2ojoA10 HIS 4 HA 0.07 0.09 0.44 -0.75 4.63 4.48 2ojoA10 HIS 4 HB2 0.14 0.14 0.20 -0.04 3.26 3.69 2ojoA10 HIS 4 HB3 0.08 0.00 0.10 -0.04 3.20 3.34 2ojoA10 HIS 4 HD2 0.09 -0.04 -0.06 -0.04 6.97 6.92 2ojoA10 HIS 4 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 2ojoA10 ILE 5 H 0.19 0.36 0.08 -0.55 8.25 8.34 2ojoA10 ILE 5 HA 0.03 0.02 0.37 -0.75 4.18 3.85 2ojoA10 ILE 5 HB -0.13 0.05 0.13 -0.04 1.89 1.90 2ojoA10 ILE 5 HG12 0.05 0.02 0.05 -0.04 1.49 1.57 2ojoA10 ILE 5 HG13 0.13 -0.06 0.14 -0.04 1.21 1.37 2ojoA10 ILE 5 HG23 -0.09 0.01 -0.03 -0.04 0.93 0.78 2ojoA10 ILE 5 HD13 0.22 -0.00 -0.01 -0.04 0.88 1.05 2ojoA10 PHE 6 H 0.14 0.43 -0.39 -0.55 8.34 7.97 2ojoA10 PHE 6 HA -0.05 0.00 0.42 -0.75 4.62 4.25 2ojoA10 PHE 6 HB2 -0.05 0.27 0.16 -0.04 3.15 3.48 2ojoA10 PHE 6 HB3 0.04 0.05 0.02 -0.04 3.06 3.13 2ojoA10 PHE 6 HD2 -0.03 -0.00 -0.03 -0.04 7.28 7.17 2ojoA10 PHE 6 HE2 0.03 0.00 -0.00 -0.04 7.38 7.37 2ojoA10 PHE 6 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 2ojoA10 ARG 7 H 0.13 0.45 -0.19 -0.55 8.46 8.30 2ojoA10 ARG 7 HA 0.11 0.03 0.65 -0.75 4.34 4.37 2ojoA10 ARG 7 HB2 -0.05 -0.08 0.15 -0.04 1.90 1.87 2ojoA10 ARG 7 HB3 0.06 0.28 0.26 -0.04 1.80 2.37 2ojoA10 ARG 7 HG2 -0.15 0.09 0.30 -0.04 1.67 1.87 2ojoA10 ARG 7 HG3 -0.24 -0.07 -0.34 -0.04 1.67 0.98 2ojoA10 ARG 7 HD2 -0.15 -0.01 -0.08 -0.04 3.22 2.94 2ojoA10 ARG 7 HD3 -0.45 -0.05 -0.03 -0.04 3.22 2.64 2ojoA10 ALA 8 H -0.02 0.73 -0.09 -0.55 8.40 8.47 2ojoA10 ALA 8 HA -0.08 0.05 0.56 -0.75 4.34 4.12 2ojoA10 ALA 8 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 2ojoA10 ILE 9 H -0.05 0.67 0.06 -0.55 8.25 8.38 2ojoA10 ILE 9 HA -0.03 0.05 0.48 -0.75 4.18 3.91 2ojoA10 ILE 9 HB -0.10 -0.03 0.05 -0.04 1.89 1.77 2ojoA10 ILE 9 HG12 -0.23 -0.04 0.02 -0.04 1.49 1.20 2ojoA10 ILE 9 HG13 -0.17 -0.06 0.23 -0.04 1.21 1.17 2ojoA10 ILE 9 HG23 -0.06 -0.03 0.04 -0.04 0.93 0.83 2ojoA10 ILE 9 HD13 -0.35 -0.00 -0.20 -0.04 0.88 0.29 2ojoA10 VAL 10 H -0.06 0.31 -0.29 -0.55 8.24 7.65 2ojoA10 VAL 10 HA -0.07 0.04 0.42 -0.75 4.13 3.77 2ojoA10 VAL 10 HB 0.07 0.06 0.26 -0.04 2.12 2.47 2ojoA10 VAL 10 HG13 0.06 -0.02 -0.06 -0.04 0.97 0.90 2ojoA10 VAL 10 HG23 -0.18 -0.05 0.11 -0.04 0.95 0.79 2ojoA10 HIS 11 H 0.19 0.37 -0.25 -0.55 8.41 8.18 2ojoA10 HIS 11 HA -0.01 0.02 0.41 -0.75 4.63 4.29 2ojoA10 HIS 11 HB2 -0.03 0.25 0.26 -0.04 3.26 3.70 2ojoA10 HIS 11 HB3 -0.02 -0.03 0.05 -0.04 3.20 3.16 2ojoA10 HIS 11 HD2 -0.00 -0.03 0.08 -0.04 6.97 6.97 2ojoA10 HIS 11 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2ojoA10 VAL 12 H 0.09 0.43 -0.05 -0.55 8.24 8.16 2ojoA10 VAL 12 HA 0.03 -0.03 0.35 -0.75 4.13 3.73 2ojoA10 VAL 12 HB 0.02 0.02 0.16 -0.04 2.12 2.29 2ojoA10 VAL 12 HG13 0.00 -0.01 0.04 -0.04 0.97 0.96 2ojoA10 VAL 12 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 2ojoA10 ALA 13 H 0.01 0.30 -0.75 -0.55 8.40 7.40 2ojoA10 ALA 13 HA 0.02 0.01 0.55 -0.75 4.34 4.16 2ojoA10 ALA 13 HB3 -0.02 0.09 0.12 -0.04 1.41 1.56 2ojoA10 LYS 14 H -0.03 0.75 0.20 -0.55 8.42 8.78 2ojoA10 LYS 14 HA -0.05 0.00 0.43 -0.75 4.32 3.95 2ojoA10 LYS 14 HB2 -0.09 -0.03 0.13 -0.04 1.87 1.84 2ojoA10 LYS 14 HB3 -0.13 0.04 0.25 -0.04 1.79 1.91 2ojoA10 LYS 14 HG2 -0.15 -0.04 -0.03 -0.04 1.46 1.20 2ojoA10 LYS 14 HG3 -0.11 0.00 -0.33 -0.04 1.46 0.98 2ojoA10 LYS 14 HD2 -0.06 -0.00 -0.03 -0.04 1.69 1.56 2ojoA10 LYS 14 HD3 -0.07 0.00 0.14 -0.04 1.68 1.70 2ojoA10 LYS 14 HE2 -0.10 -0.00 0.01 -0.04 2.99 2.86 2ojoA10 LYS 14 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.84 2ojoA10 THR 15 H -0.03 0.86 -0.08 -0.55 8.28 8.49 2ojoA10 THR 15 HA -0.02 0.06 0.41 -0.75 4.39 4.08 2ojoA10 THR 15 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 2ojoA10 THR 15 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.14 2ojoA10 ILE 16 H 0.02 0.45 -0.03 -0.55 8.25 8.14 2ojoA10 ILE 16 HA 0.00 -0.02 0.41 -0.75 4.18 3.82 2ojoA10 ILE 16 HB -0.00 -0.05 0.09 -0.04 1.89 1.89 2ojoA10 ILE 16 HG12 0.03 0.11 0.25 -0.04 1.49 1.84 2ojoA10 ILE 16 HG13 0.05 0.00 0.09 -0.04 1.21 1.31 2ojoA10 ILE 16 HG23 0.01 0.01 0.17 -0.04 0.93 1.07 2ojoA10 ILE 16 HD13 0.02 -0.01 0.05 -0.04 0.88 0.90 2ojoA10 HIS 17 H 0.11 0.52 -0.38 -0.55 8.41 8.11 2ojoA10 HIS 17 HA -0.02 -0.05 0.38 -0.75 4.63 4.19 2ojoA10 HIS 17 HB2 -0.02 0.25 0.19 -0.04 3.26 3.64 2ojoA10 HIS 17 HB3 -0.03 0.14 0.08 -0.04 3.20 3.35 2ojoA10 HIS 17 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.91 2ojoA10 HIS 17 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67 2ojoA10 ARG 18 H 0.07 0.38 -0.50 -0.55 8.46 7.85 2ojoA10 ARG 18 HA 0.05 0.01 0.55 -0.75 4.34 4.20 2ojoA10 ARG 18 HB2 0.01 0.12 0.21 -0.04 1.90 2.20 2ojoA10 ARG 18 HB3 0.01 0.00 0.20 -0.04 1.80 1.97 2ojoA10 ARG 18 HG2 0.01 0.09 0.04 -0.04 1.67 1.77 2ojoA10 ARG 18 HG3 0.00 -0.06 0.03 -0.04 1.67 1.60 2ojoA10 ARG 18 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2ojoA10 ARG 18 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2ojoA10 LEU 19 H 0.01 0.61 0.07 -0.55 8.37 8.52 2ojoA10 LEU 19 HA -0.00 0.08 0.47 -0.75 4.35 4.14 2ojoA10 LEU 19 HB2 -0.00 -0.05 0.04 -0.04 1.64 1.59 2ojoA10 LEU 19 HB3 -0.01 0.03 0.22 -0.04 1.64 1.83 2ojoA10 LEU 19 HG -0.01 0.02 -0.18 -0.04 1.64 1.43 2ojoA10 LEU 19 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2ojoA10 LEU 19 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2ojoA10 VAL 20 H -0.03 0.97 0.07 -0.55 8.24 8.70 2ojoA10 VAL 20 HA -0.04 0.01 0.45 -0.75 4.13 3.80 2ojoA10 VAL 20 HB -0.09 -0.06 0.04 -0.04 2.12 1.96 2ojoA10 VAL 20 HG13 -0.06 -0.07 -0.05 -0.04 0.97 0.75 2ojoA10 VAL 20 HG23 -0.23 0.01 0.01 -0.04 0.95 0.70 2ojoA10 THR 21 H -0.06 0.40 -0.26 -0.55 8.28 7.81 2ojoA10 THR 21 HA -0.04 -0.04 0.44 -0.75 4.39 4.00 2ojoA10 THR 21 HB 0.04 0.13 0.24 -0.04 4.32 4.69 2ojoA10 THR 21 HG23 0.04 -0.05 0.04 -0.04 1.22 1.21 2ojoA10 GLY 22 H -0.01 0.21 -0.76 -0.55 8.43 7.32 2ojoA10 GLY 22 HA2 -0.01 0.01 0.13 -0.51 4.01 3.64 2ojoA10 GLY 22 HA3 0.00 -0.02 0.24 -0.51 4.01 3.72