============================================================================= 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 0.814 13.737 -4.482 -99.200 -91.000 PHE 2 1.000 3.301 15.156 1.919 -99.200 -91.000 HIS 3 0.900 -5.446 11.877 4.318 -99.200 -91.000 HIS 4 0.900 -4.970 10.298 -2.571 -99.200 -91.000 PHE 6 1.000 -0.106 7.866 7.299 -99.200 -91.000 HIS 11 0.900 -4.089 -0.065 1.479 -99.200 -91.000 HIS 17 0.900 4.514 -8.202 9.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA1 PHE 1 HA -0.18 0.02 0.24 -0.75 4.62 3.95 2ojoA1 PHE 1 HB2 -0.02 0.07 0.09 -0.04 3.15 3.25 2ojoA1 PHE 1 HB3 0.02 -0.13 0.16 -0.04 3.06 3.06 2ojoA1 PHE 1 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.23 2ojoA1 PHE 1 HE2 -0.06 0.03 -0.02 -0.04 7.38 7.29 2ojoA1 PHE 1 HZ -0.05 0.04 -0.02 -0.04 7.32 7.25 2ojoA1 PHE 2 H 0.31 0.23 0.11 -0.55 8.34 8.44 2ojoA1 PHE 2 HA -0.15 0.02 0.34 -0.75 4.62 4.08 2ojoA1 PHE 2 HB2 0.04 0.02 0.17 -0.04 3.15 3.34 2ojoA1 PHE 2 HB3 0.03 0.05 -0.04 -0.04 3.06 3.05 2ojoA1 PHE 2 HD2 0.08 -0.01 0.07 -0.04 7.28 7.38 2ojoA1 PHE 2 HE2 0.06 0.01 0.02 -0.04 7.38 7.43 2ojoA1 PHE 2 HZ 0.04 0.02 0.01 -0.04 7.32 7.35 2ojoA1 HIS 3 H 0.11 0.12 -0.69 -0.55 8.41 7.40 2ojoA1 HIS 3 HA 0.04 0.07 0.41 -0.75 4.63 4.39 2ojoA1 HIS 3 HB2 -0.08 0.02 0.05 -0.04 3.26 3.21 2ojoA1 HIS 3 HB3 -0.07 0.03 -0.02 -0.04 3.20 3.09 2ojoA1 HIS 3 HD2 -0.10 -0.01 -0.04 -0.04 6.97 6.78 2ojoA1 HIS 3 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 2ojoA1 HIS 4 H -0.19 0.23 -0.03 -0.55 8.41 7.88 2ojoA1 HIS 4 HA -0.03 0.03 0.37 -0.75 4.63 4.24 2ojoA1 HIS 4 HB2 -0.16 0.11 0.21 -0.04 3.26 3.38 2ojoA1 HIS 4 HB3 -0.07 -0.01 0.05 -0.04 3.20 3.12 2ojoA1 HIS 4 HD2 0.13 -0.01 0.07 -0.04 6.97 7.12 2ojoA1 HIS 4 HE1 0.07 0.01 0.01 -0.04 7.75 7.80 2ojoA1 ILE 5 H -0.14 0.34 -0.14 -0.55 8.25 7.75 2ojoA1 ILE 5 HA -0.10 -0.02 0.35 -0.75 4.18 3.66 2ojoA1 ILE 5 HB -0.13 0.13 0.09 -0.04 1.89 1.94 2ojoA1 ILE 5 HG12 -0.42 0.01 0.01 -0.04 1.49 1.04 2ojoA1 ILE 5 HG13 -0.40 -0.06 0.05 -0.04 1.21 0.76 2ojoA1 ILE 5 HG23 -0.13 -0.01 -0.03 -0.04 0.93 0.72 2ojoA1 ILE 5 HD13 -0.95 0.01 -0.14 -0.04 0.88 -0.24 2ojoA1 PHE 6 H 0.16 0.38 -0.27 -0.55 8.34 8.06 2ojoA1 PHE 6 HA -0.01 -0.06 0.38 -0.75 4.62 4.18 2ojoA1 PHE 6 HB2 0.05 0.06 0.19 -0.04 3.15 3.41 2ojoA1 PHE 6 HB3 -0.07 0.18 0.14 -0.04 3.06 3.26 2ojoA1 PHE 6 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.16 2ojoA1 PHE 6 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 2ojoA1 PHE 6 HZ 0.00 0.00 0.02 -0.04 7.32 7.30 2ojoA1 ARG 7 H 0.10 0.55 -0.37 -0.55 8.46 8.18 2ojoA1 ARG 7 HA 0.12 0.01 0.53 -0.75 4.34 4.24 2ojoA1 ARG 7 HB2 -0.06 0.00 0.24 -0.04 1.90 2.05 2ojoA1 ARG 7 HB3 -0.08 -0.06 0.06 -0.04 1.80 1.67 2ojoA1 ARG 7 HG2 0.03 -0.06 -0.03 -0.04 1.67 1.58 2ojoA1 ARG 7 HG3 0.06 -0.01 -0.04 -0.04 1.67 1.64 2ojoA1 ARG 7 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2ojoA1 ARG 7 HD3 -0.11 -0.02 -0.06 -0.04 3.22 2.99 2ojoA1 ALA 8 H -0.06 0.54 0.12 -0.55 8.40 8.45 2ojoA1 ALA 8 HA -0.13 0.00 0.38 -0.75 4.34 3.83 2ojoA1 ALA 8 HB3 -0.07 0.01 0.07 -0.04 1.41 1.37 2ojoA1 ILE 9 H -0.07 0.74 -0.11 -0.55 8.25 8.27 2ojoA1 ILE 9 HA -0.06 -0.02 0.36 -0.75 4.18 3.70 2ojoA1 ILE 9 HB -0.20 0.10 0.15 -0.04 1.89 1.89 2ojoA1 ILE 9 HG12 -0.08 -0.06 0.03 -0.04 1.49 1.34 2ojoA1 ILE 9 HG13 -0.09 0.17 0.06 -0.04 1.21 1.32 2ojoA1 ILE 9 HG23 -0.17 -0.02 -0.05 -0.04 0.93 0.64 2ojoA1 ILE 9 HD13 -0.11 -0.03 -0.09 -0.04 0.88 0.62 2ojoA1 VAL 10 H -0.17 0.40 -0.02 -0.55 8.24 7.89 2ojoA1 VAL 10 HA -0.10 -0.06 0.36 -0.75 4.13 3.58 2ojoA1 VAL 10 HB -0.18 0.00 0.19 -0.04 2.12 2.08 2ojoA1 VAL 10 HG13 0.11 0.02 0.14 -0.04 0.97 1.20 2ojoA1 VAL 10 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.84 2ojoA1 HIS 11 H 0.16 0.48 -0.56 -0.55 8.41 7.95 2ojoA1 HIS 11 HA -0.02 -0.07 0.39 -0.75 4.63 4.18 2ojoA1 HIS 11 HB2 -0.03 0.19 0.28 -0.04 3.26 3.66 2ojoA1 HIS 11 HB3 -0.02 -0.08 0.03 -0.04 3.20 3.08 2ojoA1 HIS 11 HD2 -0.00 0.08 0.02 -0.04 6.97 7.03 2ojoA1 HIS 11 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 2ojoA1 VAL 12 H 0.05 0.71 0.00 -0.55 8.24 8.45 2ojoA1 VAL 12 HA 0.02 -0.04 0.40 -0.75 4.13 3.76 2ojoA1 VAL 12 HB -0.03 -0.07 0.28 -0.04 2.12 2.26 2ojoA1 VAL 12 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 2ojoA1 VAL 12 HG23 -0.00 0.00 0.12 -0.04 0.95 1.03 2ojoA1 ALA 13 H -0.04 0.29 0.02 -0.55 8.40 8.12 2ojoA1 ALA 13 HA -0.05 -0.03 0.36 -0.75 4.34 3.86 2ojoA1 ALA 13 HB3 -0.11 0.02 0.08 -0.04 1.41 1.36 2ojoA1 LYS 14 H -0.06 0.60 -0.20 -0.55 8.42 8.21 2ojoA1 LYS 14 HA -0.03 -0.04 0.34 -0.75 4.32 3.83 2ojoA1 LYS 14 HB2 -0.08 0.11 0.13 -0.04 1.87 2.00 2ojoA1 LYS 14 HB3 -0.12 -0.00 0.24 -0.04 1.79 1.87 2ojoA1 LYS 14 HG2 -0.13 -0.04 -0.02 -0.04 1.46 1.23 2ojoA1 LYS 14 HG3 -0.08 -0.01 -0.15 -0.04 1.46 1.18 2ojoA1 LYS 14 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 2ojoA1 LYS 14 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.65 2ojoA1 LYS 14 HE2 -0.06 0.03 0.04 -0.04 2.99 2.96 2ojoA1 LYS 14 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2ojoA1 THR 15 H -0.05 0.69 0.09 -0.55 8.28 8.46 2ojoA1 THR 15 HA -0.02 -0.03 0.42 -0.75 4.39 4.00 2ojoA1 THR 15 HB 0.00 0.02 0.21 -0.04 4.32 4.51 2ojoA1 THR 15 HG23 -0.00 -0.04 0.04 -0.04 1.22 1.18 2ojoA1 ILE 16 H 0.01 0.87 -0.02 -0.55 8.25 8.56 2ojoA1 ILE 16 HA 0.03 -0.06 0.40 -0.75 4.18 3.79 2ojoA1 ILE 16 HB 0.02 0.19 0.23 -0.04 1.89 2.28 2ojoA1 ILE 16 HG12 0.01 0.05 0.03 -0.04 1.49 1.54 2ojoA1 ILE 16 HG13 0.01 -0.06 -0.06 -0.04 1.21 1.05 2ojoA1 ILE 16 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 2ojoA1 ILE 16 HD13 0.02 -0.02 0.02 -0.04 0.88 0.86 2ojoA1 HIS 17 H 0.13 0.82 0.05 -0.55 8.41 8.86 2ojoA1 HIS 17 HA -0.01 -0.06 0.37 -0.75 4.63 4.17 2ojoA1 HIS 17 HB2 -0.02 0.27 0.20 -0.04 3.26 3.66 2ojoA1 HIS 17 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.13 2ojoA1 HIS 17 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 2ojoA1 HIS 17 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.66 2ojoA1 ARG 18 H 0.05 0.36 -0.74 -0.55 8.46 7.58 2ojoA1 ARG 18 HA 0.00 0.03 0.58 -0.75 4.34 4.20 2ojoA1 ARG 18 HB2 0.00 0.09 0.11 -0.04 1.90 2.06 2ojoA1 ARG 18 HB3 -0.00 0.01 0.31 -0.04 1.80 2.07 2ojoA1 ARG 18 HG2 -0.01 0.02 0.05 -0.04 1.67 1.69 2ojoA1 ARG 18 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 2ojoA1 ARG 18 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2ojoA1 ARG 18 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.13 2ojoA1 LEU 19 H 0.01 1.00 0.31 -0.55 8.37 9.15 2ojoA1 LEU 19 HA -0.01 -0.03 0.49 -0.75 4.35 4.05 2ojoA1 LEU 19 HB2 0.01 0.06 0.15 -0.04 1.64 1.82 2ojoA1 LEU 19 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 2ojoA1 LEU 19 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 2ojoA1 LEU 19 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 2ojoA1 LEU 19 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2ojoA1 VAL 20 H 0.00 1.04 0.01 -0.55 8.24 8.74 2ojoA1 VAL 20 HA -0.02 0.00 0.45 -0.75 4.13 3.82 2ojoA1 VAL 20 HB -0.02 0.10 0.02 -0.04 2.12 2.19 2ojoA1 VAL 20 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.75 2ojoA1 VAL 20 HG23 0.02 -0.07 -0.06 -0.04 0.95 0.81 2ojoA1 THR 21 H -0.05 0.30 -0.42 -0.55 8.28 7.55 2ojoA1 THR 21 HA -0.09 -0.02 0.53 -0.75 4.39 4.06 2ojoA1 THR 21 HB -0.05 0.15 0.31 -0.04 4.32 4.68 2ojoA1 THR 21 HG23 -0.05 -0.04 0.00 -0.04 1.22 1.09 2ojoA1 GLY 22 H -0.03 0.36 -0.32 -0.55 8.43 7.90 2ojoA1 GLY 22 HA2 -0.02 0.03 0.10 -0.51 4.01 3.61 2ojoA1 GLY 22 HA3 -0.02 0.15 0.68 -0.51 4.01 4.31