============================================================================= 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 -1.271 12.706 -4.627 -99.200 -91.000 PHE 2 1.000 2.542 15.230 4.089 -99.200 -91.000 HIS 3 0.900 -4.895 12.209 0.673 -99.200 -91.000 HIS 4 0.900 -3.994 9.656 -3.026 -99.200 -91.000 PHE 6 1.000 -1.594 6.564 7.443 -99.200 -91.000 HIS 11 0.900 -3.375 0.022 0.447 -99.200 -91.000 HIS 17 0.900 5.517 -6.698 6.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA7 PHE 1 HA -0.62 -0.02 0.21 -0.75 4.62 3.44 2ojoA7 PHE 1 HB2 -0.03 0.05 0.06 -0.04 3.15 3.20 2ojoA7 PHE 1 HB3 -0.05 0.02 -0.08 -0.04 3.06 2.91 2ojoA7 PHE 1 HD2 -0.08 0.01 0.01 -0.04 7.28 7.18 2ojoA7 PHE 1 HE2 0.06 0.03 0.01 -0.04 7.38 7.44 2ojoA7 PHE 1 HZ 0.14 0.04 0.01 -0.04 7.32 7.47 2ojoA7 PHE 2 H 0.28 0.32 0.11 -0.55 8.34 8.49 2ojoA7 PHE 2 HA -0.00 0.04 0.36 -0.75 4.62 4.27 2ojoA7 PHE 2 HB2 0.05 0.05 0.18 -0.04 3.15 3.39 2ojoA7 PHE 2 HB3 0.04 0.02 -0.01 -0.04 3.06 3.08 2ojoA7 PHE 2 HD2 0.04 0.00 0.00 -0.04 7.28 7.28 2ojoA7 PHE 2 HE2 0.03 0.02 0.01 -0.04 7.38 7.40 2ojoA7 PHE 2 HZ 0.03 0.02 0.01 -0.04 7.32 7.33 2ojoA7 HIS 3 H 0.05 0.13 -0.32 -0.55 8.41 7.73 2ojoA7 HIS 3 HA 0.08 0.07 0.37 -0.75 4.63 4.39 2ojoA7 HIS 3 HB2 0.03 0.04 -0.02 -0.04 3.26 3.27 2ojoA7 HIS 3 HB3 0.02 0.03 0.06 -0.04 3.20 3.27 2ojoA7 HIS 3 HD2 0.03 0.02 0.01 -0.04 6.97 6.98 2ojoA7 HIS 3 HE1 -0.87 0.03 0.02 -0.04 7.75 6.89 2ojoA7 HIS 4 H -1.36 0.13 -0.22 -0.55 8.41 6.41 2ojoA7 HIS 4 HA -0.15 0.01 0.34 -0.75 4.63 4.08 2ojoA7 HIS 4 HB2 -1.07 0.30 0.23 -0.04 3.26 2.68 2ojoA7 HIS 4 HB3 -0.66 -0.01 0.04 -0.04 3.20 2.53 2ojoA7 HIS 4 HD2 0.10 -0.04 -0.00 -0.04 6.97 6.99 2ojoA7 HIS 4 HE1 0.00 0.02 0.02 -0.04 7.75 7.74 2ojoA7 ILE 5 H -0.21 0.38 -0.13 -0.55 8.25 7.73 2ojoA7 ILE 5 HA -0.11 -0.03 0.37 -0.75 4.18 3.66 2ojoA7 ILE 5 HB -0.18 0.16 0.14 -0.04 1.89 1.97 2ojoA7 ILE 5 HG12 -0.13 -0.01 0.03 -0.04 1.49 1.35 2ojoA7 ILE 5 HG13 -0.14 -0.07 0.08 -0.04 1.21 1.04 2ojoA7 ILE 5 HG23 -0.13 -0.01 -0.04 -0.04 0.93 0.71 2ojoA7 ILE 5 HD13 -0.27 0.04 -0.01 -0.04 0.88 0.59 2ojoA7 PHE 6 H 0.10 0.39 -0.21 -0.55 8.34 8.07 2ojoA7 PHE 6 HA -0.03 -0.04 0.37 -0.75 4.62 4.17 2ojoA7 PHE 6 HB2 0.02 -0.03 0.16 -0.04 3.15 3.26 2ojoA7 PHE 6 HB3 0.04 0.29 0.20 -0.04 3.06 3.54 2ojoA7 PHE 6 HD2 0.04 0.01 -0.11 -0.04 7.28 7.18 2ojoA7 PHE 6 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 2ojoA7 PHE 6 HZ 0.02 0.00 0.00 -0.04 7.32 7.30 2ojoA7 ARG 7 H 0.12 0.60 -0.32 -0.55 8.46 8.31 2ojoA7 ARG 7 HA 0.06 0.05 0.60 -0.75 4.34 4.30 2ojoA7 ARG 7 HB2 -0.09 0.03 0.18 -0.04 1.90 1.98 2ojoA7 ARG 7 HB3 0.01 -0.05 0.04 -0.04 1.80 1.76 2ojoA7 ARG 7 HG2 0.36 -0.04 -0.08 -0.04 1.67 1.87 2ojoA7 ARG 7 HG3 0.24 0.38 0.03 -0.04 1.67 2.28 2ojoA7 ARG 7 HD2 0.22 -0.04 -0.11 -0.04 3.22 3.24 2ojoA7 ARG 7 HD3 0.17 -0.05 -0.05 -0.04 3.22 3.25 2ojoA7 ALA 8 H -0.12 0.66 0.17 -0.55 8.40 8.56 2ojoA7 ALA 8 HA -0.17 0.00 0.41 -0.75 4.34 3.84 2ojoA7 ALA 8 HB3 -0.14 0.00 0.08 -0.04 1.41 1.31 2ojoA7 ILE 9 H -0.10 0.82 -0.07 -0.55 8.25 8.35 2ojoA7 ILE 9 HA -0.06 0.03 0.49 -0.75 4.18 3.89 2ojoA7 ILE 9 HB -0.08 -0.02 0.07 -0.04 1.89 1.82 2ojoA7 ILE 9 HG12 -0.10 -0.02 -0.14 -0.04 1.49 1.19 2ojoA7 ILE 9 HG13 -0.06 -0.02 0.03 -0.04 1.21 1.12 2ojoA7 ILE 9 HG23 -0.18 0.03 -0.01 -0.04 0.93 0.73 2ojoA7 ILE 9 HD13 -0.07 -0.00 -0.04 -0.04 0.88 0.73 2ojoA7 VAL 10 H -0.19 0.40 -0.19 -0.55 8.24 7.71 2ojoA7 VAL 10 HA -0.17 -0.02 0.47 -0.75 4.13 3.66 2ojoA7 VAL 10 HB -0.53 0.06 0.23 -0.04 2.12 1.84 2ojoA7 VAL 10 HG13 -0.14 -0.04 0.11 -0.04 0.97 0.86 2ojoA7 VAL 10 HG23 -0.21 -0.04 0.11 -0.04 0.95 0.77 2ojoA7 HIS 11 H 0.06 0.27 -0.71 -0.55 8.41 7.48 2ojoA7 HIS 11 HA -0.06 0.03 0.53 -0.75 4.63 4.38 2ojoA7 HIS 11 HB2 -0.07 0.23 0.27 -0.04 3.26 3.65 2ojoA7 HIS 11 HB3 -0.05 -0.05 0.04 -0.04 3.20 3.09 2ojoA7 HIS 11 HD2 -0.05 0.06 -0.00 -0.04 6.97 6.93 2ojoA7 HIS 11 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 2ojoA7 VAL 12 H 0.06 0.45 0.08 -0.55 8.24 8.27 2ojoA7 VAL 12 HA 0.03 -0.00 0.38 -0.75 4.13 3.78 2ojoA7 VAL 12 HB 0.01 0.02 0.18 -0.04 2.12 2.29 2ojoA7 VAL 12 HG13 -0.01 0.04 0.13 -0.04 0.97 1.09 2ojoA7 VAL 12 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.89 2ojoA7 ALA 13 H -0.03 0.33 -0.31 -0.55 8.40 7.84 2ojoA7 ALA 13 HA 0.06 0.04 0.41 -0.75 4.34 4.09 2ojoA7 ALA 13 HB3 -0.15 0.06 0.11 -0.04 1.41 1.38 2ojoA7 LYS 14 H -0.11 0.26 -0.05 -0.55 8.42 7.96 2ojoA7 LYS 14 HA -0.08 -0.02 0.32 -0.75 4.32 3.79 2ojoA7 LYS 14 HB2 -0.12 -0.04 0.22 -0.04 1.87 1.89 2ojoA7 LYS 14 HB3 -0.13 0.20 0.30 -0.04 1.79 2.12 2ojoA7 LYS 14 HG2 -0.11 -0.02 -0.00 -0.04 1.46 1.29 2ojoA7 LYS 14 HG3 -0.07 -0.02 -0.27 -0.04 1.46 1.07 2ojoA7 LYS 14 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2ojoA7 LYS 14 HD3 -0.07 -0.02 0.05 -0.04 1.68 1.60 2ojoA7 LYS 14 HE2 -0.07 0.02 0.03 -0.04 2.99 2.93 2ojoA7 LYS 14 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 2ojoA7 THR 15 H -0.07 0.54 -0.18 -0.55 8.28 8.02 2ojoA7 THR 15 HA -0.04 -0.03 0.37 -0.75 4.39 3.93 2ojoA7 THR 15 HB -0.00 0.01 0.18 -0.04 4.32 4.47 2ojoA7 THR 15 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.06 2ojoA7 ILE 16 H 0.04 0.45 0.02 -0.55 8.25 8.21 2ojoA7 ILE 16 HA -0.00 -0.04 0.42 -0.75 4.18 3.80 2ojoA7 ILE 16 HB 0.14 0.21 0.29 -0.04 1.89 2.48 2ojoA7 ILE 16 HG12 -0.00 -0.06 0.10 -0.04 1.49 1.48 2ojoA7 ILE 16 HG13 0.02 -0.05 0.19 -0.04 1.21 1.33 2ojoA7 ILE 16 HG23 -0.11 -0.03 -0.04 -0.04 0.93 0.71 2ojoA7 ILE 16 HD13 0.03 -0.01 0.05 -0.04 0.88 0.92 2ojoA7 HIS 17 H 0.31 0.69 -0.16 -0.55 8.41 8.70 2ojoA7 HIS 17 HA -0.02 -0.03 0.38 -0.75 4.63 4.20 2ojoA7 HIS 17 HB2 -0.03 0.16 0.08 -0.04 3.26 3.43 2ojoA7 HIS 17 HB3 -0.02 -0.07 0.03 -0.04 3.20 3.10 2ojoA7 HIS 17 HD2 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2ojoA7 HIS 17 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.65 2ojoA7 ARG 18 H 0.05 0.48 -0.40 -0.55 8.46 8.04 2ojoA7 ARG 18 HA 0.01 -0.02 0.59 -0.75 4.34 4.18 2ojoA7 ARG 18 HB2 -0.01 0.10 0.05 -0.04 1.90 2.00 2ojoA7 ARG 18 HB3 -0.01 -0.00 0.30 -0.04 1.80 2.04 2ojoA7 ARG 18 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.65 2ojoA7 ARG 18 HG3 -0.02 -0.06 -0.01 -0.04 1.67 1.53 2ojoA7 ARG 18 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.10 2ojoA7 ARG 18 HD3 -0.01 -0.02 -0.20 -0.04 3.22 2.95 2ojoA7 LEU 19 H -0.00 0.91 0.24 -0.55 8.37 8.97 2ojoA7 LEU 19 HA -0.01 -0.01 0.48 -0.75 4.35 4.06 2ojoA7 LEU 19 HB2 -0.01 -0.07 0.07 -0.04 1.64 1.59 2ojoA7 LEU 19 HB3 -0.01 0.03 0.12 -0.04 1.64 1.74 2ojoA7 LEU 19 HG -0.02 0.07 -0.14 -0.04 1.64 1.51 2ojoA7 LEU 19 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 2ojoA7 LEU 19 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 2ojoA7 VAL 20 H -0.03 0.85 -0.06 -0.55 8.24 8.45 2ojoA7 VAL 20 HA -0.04 0.01 0.44 -0.75 4.13 3.78 2ojoA7 VAL 20 HB -0.11 0.08 0.13 -0.04 2.12 2.18 2ojoA7 VAL 20 HG13 -0.10 -0.03 -0.11 -0.04 0.97 0.69 2ojoA7 VAL 20 HG23 -0.09 -0.09 -0.02 -0.04 0.95 0.70 2ojoA7 THR 21 H -0.02 0.23 -0.49 -0.55 8.28 7.46 2ojoA7 THR 21 HA -0.01 -0.01 0.52 -0.75 4.39 4.13 2ojoA7 THR 21 HB 0.00 0.13 0.22 -0.04 4.32 4.63 2ojoA7 THR 21 HG23 0.00 -0.06 0.01 -0.04 1.22 1.14 2ojoA7 GLY 22 H -0.01 0.23 -0.40 -0.55 8.43 7.70 2ojoA7 GLY 22 HA2 -0.01 0.07 0.41 -0.51 4.01 3.98 2ojoA7 GLY 22 HA3 -0.01 -0.00 0.18 -0.51 4.01 3.67