============================================================================= 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 -0.705 12.052 -5.386 -99.200 -91.000 PHE 2 1.000 1.367 17.106 0.715 -99.200 -91.000 HIS 3 0.900 -4.807 12.488 1.355 -99.200 -91.000 HIS 4 0.900 -4.432 9.273 -2.147 -99.200 -91.000 PHE 6 1.000 0.317 8.086 8.189 -99.200 -91.000 HIS 11 0.900 -3.832 -0.728 1.183 -99.200 -91.000 HIS 17 0.900 4.153 -8.429 8.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA5 PHE 1 HA -0.49 -0.00 0.17 -0.75 4.62 3.54 2ojoA5 PHE 1 HB2 -0.43 0.03 0.06 -0.04 3.15 2.76 2ojoA5 PHE 1 HB3 -0.49 0.01 -0.08 -0.04 3.06 2.46 2ojoA5 PHE 1 HD2 -0.20 -0.00 0.02 -0.04 7.28 7.06 2ojoA5 PHE 1 HE2 -0.08 0.02 0.01 -0.04 7.38 7.30 2ojoA5 PHE 1 HZ -0.03 0.03 0.01 -0.04 7.32 7.29 2ojoA5 PHE 2 H -0.55 0.31 0.10 -0.55 8.34 7.64 2ojoA5 PHE 2 HA 0.03 0.09 0.45 -0.75 4.62 4.44 2ojoA5 PHE 2 HB2 0.02 -0.12 0.25 -0.04 3.15 3.27 2ojoA5 PHE 2 HB3 0.05 0.05 0.09 -0.04 3.06 3.21 2ojoA5 PHE 2 HD2 0.05 -0.00 0.06 -0.04 7.28 7.35 2ojoA5 PHE 2 HE2 0.03 0.02 0.02 -0.04 7.38 7.41 2ojoA5 PHE 2 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 2ojoA5 HIS 3 H 0.18 0.19 0.07 -0.55 8.41 8.30 2ojoA5 HIS 3 HA 0.13 0.04 0.32 -0.75 4.63 4.37 2ojoA5 HIS 3 HB2 0.04 0.05 0.04 -0.04 3.26 3.35 2ojoA5 HIS 3 HB3 0.07 0.03 0.13 -0.04 3.20 3.39 2ojoA5 HIS 3 HD2 0.10 0.01 0.04 -0.04 6.97 7.08 2ojoA5 HIS 3 HE1 -0.09 0.04 -0.06 -0.04 7.75 7.59 2ojoA5 HIS 4 H -0.62 0.02 -1.16 -0.55 8.41 6.10 2ojoA5 HIS 4 HA 0.00 0.01 0.37 -0.75 4.63 4.27 2ojoA5 HIS 4 HB2 -0.67 0.02 -0.02 -0.04 3.26 2.55 2ojoA5 HIS 4 HB3 -0.48 0.03 0.01 -0.04 3.20 2.71 2ojoA5 HIS 4 HD2 -0.63 0.02 0.01 -0.04 6.97 6.32 2ojoA5 HIS 4 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2ojoA5 ILE 5 H 0.02 0.66 0.13 -0.55 8.25 8.51 2ojoA5 ILE 5 HA 0.01 -0.02 0.43 -0.75 4.18 3.85 2ojoA5 ILE 5 HB 0.07 -0.03 0.09 -0.04 1.89 1.97 2ojoA5 ILE 5 HG12 0.20 0.20 0.11 -0.04 1.49 1.96 2ojoA5 ILE 5 HG13 0.11 0.01 -0.24 -0.04 1.21 1.05 2ojoA5 ILE 5 HG23 0.11 0.04 0.21 -0.04 0.93 1.25 2ojoA5 ILE 5 HD13 0.16 -0.01 -0.00 -0.04 0.88 0.99 2ojoA5 PHE 6 H 0.26 0.29 -0.28 -0.55 8.34 8.06 2ojoA5 PHE 6 HA 0.03 -0.01 0.32 -0.75 4.62 4.21 2ojoA5 PHE 6 HB2 0.07 -0.05 0.10 -0.04 3.15 3.23 2ojoA5 PHE 6 HB3 0.06 0.11 0.02 -0.04 3.06 3.21 2ojoA5 PHE 6 HD2 0.04 -0.01 -0.03 -0.04 7.28 7.25 2ojoA5 PHE 6 HE2 0.02 0.00 0.01 -0.04 7.38 7.37 2ojoA5 PHE 6 HZ 0.02 0.01 0.01 -0.04 7.32 7.31 2ojoA5 ARG 7 H 0.12 0.37 -0.55 -0.55 8.46 7.86 2ojoA5 ARG 7 HA 0.11 0.05 0.62 -0.75 4.34 4.37 2ojoA5 ARG 7 HB2 -0.16 0.06 0.23 -0.04 1.90 1.99 2ojoA5 ARG 7 HB3 -0.08 -0.05 0.06 -0.04 1.80 1.69 2ojoA5 ARG 7 HG2 0.12 -0.05 -0.05 -0.04 1.67 1.65 2ojoA5 ARG 7 HG3 0.11 0.37 0.17 -0.04 1.67 2.28 2ojoA5 ARG 7 HD2 0.07 -0.03 -0.06 -0.04 3.22 3.15 2ojoA5 ARG 7 HD3 -0.12 -0.03 0.00 -0.04 3.22 3.03 2ojoA5 ALA 8 H -0.09 0.69 0.22 -0.55 8.40 8.68 2ojoA5 ALA 8 HA -0.10 -0.03 0.39 -0.75 4.34 3.85 2ojoA5 ALA 8 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2ojoA5 ILE 9 H -0.02 0.71 -0.25 -0.55 8.25 8.14 2ojoA5 ILE 9 HA -0.01 0.02 0.46 -0.75 4.18 3.89 2ojoA5 ILE 9 HB -0.11 0.07 0.07 -0.04 1.89 1.88 2ojoA5 ILE 9 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.39 2ojoA5 ILE 9 HG13 -0.02 -0.01 0.04 -0.04 1.21 1.18 2ojoA5 ILE 9 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.67 2ojoA5 ILE 9 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.65 2ojoA5 VAL 10 H -0.04 0.38 -0.09 -0.55 8.24 7.94 2ojoA5 VAL 10 HA -0.04 -0.02 0.38 -0.75 4.13 3.70 2ojoA5 VAL 10 HB 0.08 0.12 0.35 -0.04 2.12 2.64 2ojoA5 VAL 10 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 2ojoA5 VAL 10 HG23 -0.04 -0.05 0.14 -0.04 0.95 0.96 2ojoA5 HIS 11 H 0.17 0.75 -0.25 -0.55 8.41 8.54 2ojoA5 HIS 11 HA -0.01 -0.02 0.40 -0.75 4.63 4.25 2ojoA5 HIS 11 HB2 -0.02 0.29 0.15 -0.04 3.26 3.64 2ojoA5 HIS 11 HB3 -0.02 -0.03 0.10 -0.04 3.20 3.21 2ojoA5 HIS 11 HD2 -0.01 0.01 -0.00 -0.04 6.97 6.93 2ojoA5 HIS 11 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.68 2ojoA5 VAL 12 H 0.11 0.46 0.07 -0.55 8.24 8.33 2ojoA5 VAL 12 HA 0.04 -0.06 0.39 -0.75 4.13 3.74 2ojoA5 VAL 12 HB 0.03 -0.00 0.20 -0.04 2.12 2.30 2ojoA5 VAL 12 HG13 0.02 0.05 0.19 -0.04 0.97 1.19 2ojoA5 VAL 12 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.88 2ojoA5 ALA 13 H 0.01 0.49 -0.52 -0.55 8.40 7.84 2ojoA5 ALA 13 HA 0.01 -0.01 0.49 -0.75 4.34 4.08 2ojoA5 ALA 13 HB3 -0.03 0.04 0.06 -0.04 1.41 1.45 2ojoA5 LYS 14 H -0.02 0.72 0.16 -0.55 8.42 8.72 2ojoA5 LYS 14 HA -0.01 0.02 0.50 -0.75 4.32 4.07 2ojoA5 LYS 14 HB2 -0.06 0.00 0.14 -0.04 1.87 1.92 2ojoA5 LYS 14 HB3 -0.13 -0.01 0.30 -0.04 1.79 1.92 2ojoA5 LYS 14 HG2 -0.12 -0.04 -0.03 -0.04 1.46 1.23 2ojoA5 LYS 14 HG3 -0.08 -0.02 -0.28 -0.04 1.46 1.04 2ojoA5 LYS 14 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2ojoA5 LYS 14 HD3 -0.03 0.02 0.06 -0.04 1.68 1.69 2ojoA5 LYS 14 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 2ojoA5 LYS 14 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2ojoA5 THR 15 H -0.06 0.79 0.10 -0.55 8.28 8.57 2ojoA5 THR 15 HA -0.04 0.03 0.40 -0.75 4.39 4.02 2ojoA5 THR 15 HB 0.00 -0.02 0.10 -0.04 4.32 4.36 2ojoA5 THR 15 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 2ojoA5 ILE 16 H 0.02 0.47 -0.05 -0.55 8.25 8.13 2ojoA5 ILE 16 HA 0.01 -0.04 0.38 -0.75 4.18 3.78 2ojoA5 ILE 16 HB 0.04 0.31 0.27 -0.04 1.89 2.46 2ojoA5 ILE 16 HG12 0.02 -0.01 0.08 -0.04 1.49 1.54 2ojoA5 ILE 16 HG13 0.01 -0.06 0.08 -0.04 1.21 1.20 2ojoA5 ILE 16 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.81 2ojoA5 ILE 16 HD13 0.01 0.00 0.12 -0.04 0.88 0.97 2ojoA5 HIS 17 H 0.11 0.39 -0.52 -0.55 8.41 7.84 2ojoA5 HIS 17 HA -0.01 -0.01 0.45 -0.75 4.63 4.30 2ojoA5 HIS 17 HB2 -0.02 0.29 0.24 -0.04 3.26 3.73 2ojoA5 HIS 17 HB3 -0.02 0.06 0.11 -0.04 3.20 3.30 2ojoA5 HIS 17 HD2 -0.01 -0.00 -0.01 -0.04 6.97 6.90 2ojoA5 HIS 17 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.67 2ojoA5 ARG 18 H 0.04 0.36 -0.22 -0.55 8.46 8.09 2ojoA5 ARG 18 HA 0.01 0.02 0.59 -0.75 4.34 4.21 2ojoA5 ARG 18 HB2 -0.00 0.16 0.10 -0.04 1.90 2.12 2ojoA5 ARG 18 HB3 -0.01 -0.08 0.22 -0.04 1.80 1.88 2ojoA5 ARG 18 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.64 2ojoA5 ARG 18 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.64 2ojoA5 ARG 18 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.07 2ojoA5 ARG 18 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.07 2ojoA5 LEU 19 H -0.01 1.03 0.17 -0.55 8.37 9.02 2ojoA5 LEU 19 HA -0.02 0.03 0.45 -0.75 4.35 4.06 2ojoA5 LEU 19 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 2ojoA5 LEU 19 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.59 2ojoA5 LEU 19 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 2ojoA5 LEU 19 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2ojoA5 LEU 19 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2ojoA5 VAL 20 H -0.04 0.63 -0.13 -0.55 8.24 8.15 2ojoA5 VAL 20 HA -0.05 -0.04 0.36 -0.75 4.13 3.64 2ojoA5 VAL 20 HB -0.15 0.10 0.23 -0.04 2.12 2.25 2ojoA5 VAL 20 HG13 -0.14 -0.03 -0.09 -0.04 0.97 0.66 2ojoA5 VAL 20 HG23 -0.04 -0.07 0.05 -0.04 0.95 0.85 2ojoA5 THR 21 H -0.08 0.20 -0.73 -0.55 8.28 7.12 2ojoA5 THR 21 HA -0.08 -0.03 0.49 -0.75 4.39 4.01 2ojoA5 THR 21 HB -0.04 0.22 0.23 -0.04 4.32 4.69 2ojoA5 THR 21 HG23 -0.02 -0.05 -0.06 -0.04 1.22 1.06 2ojoA5 GLY 22 H -0.03 0.43 -0.14 -0.55 8.43 8.14 2ojoA5 GLY 22 HA2 -0.02 0.06 0.11 -0.51 4.01 3.65 2ojoA5 GLY 22 HA3 -0.02 0.13 0.58 -0.51 4.01 4.19