============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 1 0.840 8.025 -14.348 3.107 -99.200 -91.000 PHE 6 1.000 2.613 -10.737 4.869 -99.200 -91.000 TYR 14 0.840 5.585 11.560 -2.759 -99.200 -91.000 PHE 21 1.000 7.592 -11.348 -6.895 -99.200 -91.000 TYR 23 0.840 0.008 -9.368 -0.585 -99.200 -91.000 TYR 24 0.840 -2.693 -3.169 -5.141 -99.200 -91.000 PHE 29 1.000 -7.106 11.094 3.764 -99.200 -91.000 PHE 34 1.000 4.539 8.167 4.829 -99.200 -91.000 PHE 42 1.000 -7.554 -14.938 -1.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA7 TYR 1 HA 0.04 -0.03 0.17 -0.75 4.56 3.98 2dcwA7 TYR 1 HB2 -0.03 -0.00 0.03 -0.04 3.06 3.01 2dcwA7 TYR 1 HB3 -0.06 0.03 -0.06 -0.04 2.98 2.86 2dcwA7 TYR 1 HD2 0.01 -0.01 0.01 -0.04 7.15 7.12 2dcwA7 TYR 1 HE2 0.06 0.01 0.01 -0.04 6.85 6.88 2dcwA7 ILE 2 H 0.09 0.27 0.07 -0.55 8.25 8.13 2dcwA7 ILE 2 HA 0.06 0.20 0.71 -0.75 4.18 4.40 2dcwA7 ILE 2 HB 0.03 0.01 0.18 -0.04 1.89 2.07 2dcwA7 ILE 2 HG12 0.03 0.03 -0.19 -0.04 1.49 1.32 2dcwA7 ILE 2 HG13 0.02 -0.01 0.02 -0.04 1.21 1.20 2dcwA7 ILE 2 HG23 0.04 0.01 -0.01 -0.04 0.93 0.92 2dcwA7 ILE 2 HD13 0.04 -0.00 0.01 -0.04 0.88 0.88 2dcwA7 THR 3 H 0.06 0.03 -0.48 -0.55 8.28 7.34 2dcwA7 THR 3 HA 0.02 0.21 0.89 -0.75 4.39 4.76 2dcwA7 THR 3 HB 0.03 0.00 -0.07 -0.04 4.32 4.23 2dcwA7 THR 3 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 2dcwA7 CYS 4 H 0.06 -0.00 -0.14 -0.55 8.50 7.88 2dcwA7 CYS 4 HA 0.01 0.33 0.75 -0.75 4.58 4.92 2dcwA7 CYS 4 HB2 0.02 -0.08 -0.33 -0.04 2.97 2.54 2dcwA7 CYS 4 HB3 -0.01 0.06 -0.21 -0.04 2.97 2.77 2dcwA7 LEU 5 H 0.02 0.14 0.03 -0.55 8.37 8.01 2dcwA7 LEU 5 HA 0.05 0.21 0.82 -0.75 4.35 4.68 2dcwA7 LEU 5 HB2 0.01 -0.09 0.01 -0.04 1.64 1.52 2dcwA7 LEU 5 HB3 0.01 0.05 -0.13 -0.04 1.64 1.53 2dcwA7 LEU 5 HG 0.01 0.05 -0.28 -0.04 1.64 1.38 2dcwA7 LEU 5 HD13 -0.01 0.01 -0.18 -0.04 0.93 0.71 2dcwA7 LEU 5 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2dcwA7 PHE 6 H 0.13 0.18 0.10 -0.55 8.34 8.20 2dcwA7 PHE 6 HA -0.23 0.08 0.63 -0.75 4.62 4.35 2dcwA7 PHE 6 HB2 -0.07 0.05 0.04 -0.04 3.15 3.13 2dcwA7 PHE 6 HB3 -0.10 0.07 -0.02 -0.04 3.06 2.97 2dcwA7 PHE 6 HD2 -0.09 0.09 -0.03 -0.04 7.28 7.20 2dcwA7 PHE 6 HE2 -0.07 0.01 0.00 -0.04 7.38 7.29 2dcwA7 PHE 6 HZ -0.07 -0.00 0.01 -0.04 7.32 7.21 2dcwA7 ARG 7 H -1.76 0.09 0.08 -0.55 8.46 6.32 2dcwA7 ARG 7 HA -0.33 0.10 0.32 -0.75 4.34 3.68 2dcwA7 ARG 7 HB2 -0.23 0.04 0.03 -0.04 1.90 1.70 2dcwA7 ARG 7 HB3 -0.68 -0.02 0.05 -0.04 1.80 1.10 2dcwA7 ARG 7 HG2 -1.39 0.00 0.06 -0.04 1.67 0.30 2dcwA7 ARG 7 HG3 -1.38 -0.03 0.08 -0.04 1.67 0.31 2dcwA7 ARG 7 HD2 -0.10 -0.01 -0.00 -0.04 3.22 3.07 2dcwA7 ARG 7 HD3 -0.12 0.01 -0.01 -0.04 3.22 3.05 2dcwA7 GLY 8 H -0.06 0.48 0.32 -0.55 8.43 8.61 2dcwA7 GLY 8 HA2 0.00 0.01 0.38 -0.51 4.01 3.90 2dcwA7 GLY 8 HA3 0.01 0.07 0.55 -0.51 4.01 4.13 2dcwA7 ALA 9 H -0.02 0.06 0.05 -0.55 8.40 7.95 2dcwA7 ALA 9 HA 0.03 0.21 0.84 -0.75 4.34 4.67 2dcwA7 ALA 9 HB3 0.03 0.03 0.02 -0.04 1.41 1.44 2dcwA7 ARG 10 H 0.03 0.17 0.14 -0.55 8.46 8.25 2dcwA7 ARG 10 HA 0.04 0.30 1.05 -0.75 4.34 4.97 2dcwA7 ARG 10 HB2 0.07 -0.03 0.18 -0.04 1.90 2.08 2dcwA7 ARG 10 HB3 0.12 0.02 0.04 -0.04 1.80 1.94 2dcwA7 ARG 10 HG2 0.04 0.08 -0.12 -0.04 1.67 1.63 2dcwA7 ARG 10 HG3 0.04 -0.02 -0.00 -0.04 1.67 1.65 2dcwA7 ARG 10 HD2 0.03 0.01 -0.02 -0.04 3.22 3.19 2dcwA7 ARG 10 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 2dcwA7 CYS 11 H -0.01 0.47 0.13 -0.55 8.50 8.55 2dcwA7 CYS 11 HA -0.09 0.19 0.86 -0.75 4.58 4.80 2dcwA7 CYS 11 HB2 -0.09 0.08 -0.05 -0.04 2.97 2.87 2dcwA7 CYS 11 HB3 -0.03 0.00 -0.26 -0.04 2.97 2.63 2dcwA7 ARG 12 H -0.32 0.19 0.12 -0.55 8.46 7.90 2dcwA7 ARG 12 HA -0.60 0.12 1.08 -0.75 4.34 4.18 2dcwA7 ARG 12 HB2 -1.22 0.09 0.09 -0.04 1.90 0.81 2dcwA7 ARG 12 HB3 -2.89 0.01 -0.08 -0.04 1.80 -1.20 2dcwA7 ARG 12 HG2 -0.36 -0.08 -0.24 -0.04 1.67 0.96 2dcwA7 ARG 12 HG3 -0.38 0.05 -0.20 -0.04 1.67 1.10 2dcwA7 ARG 12 HD2 -0.49 0.03 -0.07 -0.04 3.22 2.65 2dcwA7 ARG 12 HD3 -0.27 -0.05 0.05 -0.04 3.22 2.91 2dcwA7 VAL 13 H -0.46 0.68 0.28 -0.55 8.24 8.19 2dcwA7 VAL 13 HA -0.28 0.07 0.35 -0.75 4.13 3.52 2dcwA7 VAL 13 HB -0.55 0.02 0.01 -0.04 2.12 1.56 2dcwA7 VAL 13 HG13 -0.26 0.00 -0.01 -0.04 0.97 0.66 2dcwA7 VAL 13 HG23 -1.55 -0.00 0.16 -0.04 0.95 -0.48 2dcwA7 TYR 14 H -0.58 0.06 -0.11 -0.55 8.29 7.11 2dcwA7 TYR 14 HA -0.05 0.21 0.65 -0.75 4.56 4.61 2dcwA7 TYR 14 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.00 2dcwA7 TYR 14 HB3 -0.03 0.04 0.15 -0.04 2.98 3.10 2dcwA7 TYR 14 HD2 -0.00 0.04 -0.03 -0.04 7.15 7.11 2dcwA7 TYR 14 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 2dcwA7 SER 15 H -0.15 0.31 -0.88 -0.55 8.46 7.19 2dcwA7 SER 15 HA -0.06 -0.03 0.34 -0.75 4.49 3.98 2dcwA7 SER 15 HB2 -0.19 -0.19 0.16 -0.04 3.95 3.68 2dcwA7 SER 15 HB3 -0.09 0.17 -0.06 -0.04 3.93 3.91 2dcwA7 GLY 16 H -0.02 -0.01 0.08 -0.55 8.43 7.93 2dcwA7 GLY 16 HA2 -0.00 0.11 0.44 -0.51 4.01 4.05 2dcwA7 GLY 16 HA3 -0.00 -0.09 0.43 -0.51 4.01 3.83 2dcwA7 ARG 17 H -0.01 0.03 0.12 -0.55 8.46 8.05 2dcwA7 ARG 17 HA -0.02 0.02 0.39 -0.75 4.34 3.98 2dcwA7 ARG 17 HB2 -0.01 -0.00 0.15 -0.04 1.90 2.00 2dcwA7 ARG 17 HB3 -0.03 0.14 0.07 -0.04 1.80 1.94 2dcwA7 ARG 17 HG2 -0.02 -0.02 0.09 -0.04 1.67 1.68 2dcwA7 ARG 17 HG3 -0.01 -0.03 0.08 -0.04 1.67 1.67 2dcwA7 ARG 17 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 2dcwA7 ARG 17 HD3 -0.03 0.03 0.03 -0.04 3.22 3.20 2dcwA7 SER 18 H -0.04 0.02 0.15 -0.55 8.46 8.05 2dcwA7 SER 18 HA -0.02 0.10 0.44 -0.75 4.49 4.24 2dcwA7 SER 18 HB2 -0.07 0.07 0.09 -0.04 3.95 4.00 2dcwA7 SER 18 HB3 -0.02 -0.09 0.21 -0.04 3.93 3.99 2dcwA7 CYS 19 H 0.00 0.02 0.12 -0.55 8.50 8.10 2dcwA7 CYS 19 HA 0.00 -0.06 0.41 -0.75 4.58 4.18 2dcwA7 CYS 19 HB2 0.06 0.09 -0.28 -0.04 2.97 2.80 2dcwA7 CYS 19 HB3 0.06 -0.03 -0.14 -0.04 2.97 2.82 2dcwA7 CYS 20 H 0.03 0.47 0.15 -0.55 8.50 8.60 2dcwA7 CYS 20 HA 0.00 0.07 0.36 -0.75 4.58 4.26 2dcwA7 CYS 20 HB2 0.08 0.03 -0.01 -0.04 2.97 3.03 2dcwA7 CYS 20 HB3 0.22 -0.09 0.08 -0.04 2.97 3.14 2dcwA7 PHE 21 H 0.27 0.11 0.10 -0.55 8.34 8.27 2dcwA7 PHE 21 HA 0.02 0.08 0.52 -0.75 4.62 4.49 2dcwA7 PHE 21 HB2 0.03 -0.01 0.19 -0.04 3.15 3.32 2dcwA7 PHE 21 HB3 -0.00 0.03 0.03 -0.04 3.06 3.07 2dcwA7 PHE 21 HD2 -0.01 -0.02 0.03 -0.04 7.28 7.24 2dcwA7 PHE 21 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 2dcwA7 PHE 21 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 2dcwA7 GLY 22 H -0.01 0.23 0.25 -0.55 8.43 8.35 2dcwA7 GLY 22 HA2 -0.20 -0.01 0.35 -0.51 4.01 3.64 2dcwA7 GLY 22 HA3 -0.28 0.19 0.82 -0.51 4.01 4.23 2dcwA7 TYR 23 H -0.02 0.46 -0.05 -0.55 8.29 8.13 2dcwA7 TYR 23 HA -0.41 0.13 0.76 -0.75 4.56 4.29 2dcwA7 TYR 23 HB2 -0.11 -0.02 -0.21 -0.04 3.06 2.68 2dcwA7 TYR 23 HB3 -0.14 0.03 -0.29 -0.04 2.98 2.53 2dcwA7 TYR 23 HD2 -0.13 -0.04 -0.54 -0.04 7.15 6.40 2dcwA7 TYR 23 HE2 -0.12 0.03 -0.04 -0.04 6.85 6.67 2dcwA7 TYR 24 H -0.16 0.82 0.24 -0.55 8.29 8.64 2dcwA7 TYR 24 HA -0.01 0.10 0.86 -0.75 4.56 4.76 2dcwA7 TYR 24 HB2 -0.02 -0.03 0.09 -0.04 3.06 3.06 2dcwA7 TYR 24 HB3 -0.02 0.03 -0.05 -0.04 2.98 2.89 2dcwA7 TYR 24 HD2 -0.01 -0.12 -0.12 -0.04 7.15 6.86 2dcwA7 TYR 24 HE2 -0.01 -0.08 -0.06 -0.04 6.85 6.66 2dcwA7 CYS 25 H 0.10 0.20 0.12 -0.55 8.50 8.37 2dcwA7 CYS 25 HA 0.05 0.13 0.83 -0.75 4.58 4.83 2dcwA7 CYS 25 HB2 -0.02 -0.02 -0.11 -0.04 2.97 2.78 2dcwA7 CYS 25 HB3 -0.05 0.06 0.04 -0.04 2.97 2.97 2dcwA7 ARG 26 H -0.00 0.47 0.15 -0.55 8.46 8.52 2dcwA7 ARG 26 HA -0.13 0.15 0.91 -0.75 4.34 4.51 2dcwA7 ARG 26 HB2 -0.01 0.07 0.12 -0.04 1.90 2.03 2dcwA7 ARG 26 HB3 -0.07 0.11 -0.01 -0.04 1.80 1.79 2dcwA7 ARG 26 HG2 -0.29 0.01 -0.04 -0.04 1.67 1.32 2dcwA7 ARG 26 HG3 -0.34 -0.06 -0.26 -0.04 1.67 0.97 2dcwA7 ARG 26 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.15 2dcwA7 ARG 26 HD3 -0.09 0.02 -0.02 -0.04 3.22 3.09 2dcwA7 ARG 27 H -0.11 0.14 0.05 -0.55 8.46 7.99 2dcwA7 ARG 27 HA -0.12 0.07 0.37 -0.75 4.34 3.90 2dcwA7 ARG 27 HB2 -0.14 -0.04 -0.11 -0.04 1.90 1.57 2dcwA7 ARG 27 HB3 -0.13 0.04 -0.12 -0.04 1.80 1.54 2dcwA7 ARG 27 HG2 -0.09 0.01 -0.01 -0.04 1.67 1.54 2dcwA7 ARG 27 HG3 -0.07 0.03 -0.24 -0.04 1.67 1.34 2dcwA7 ARG 27 HD2 -0.04 -0.00 -0.14 -0.04 3.22 3.00 2dcwA7 ARG 27 HD3 -0.05 0.02 -0.23 -0.04 3.22 2.92 2dcwA7 ASP 28 H -0.24 0.22 0.14 -0.55 8.40 7.97 2dcwA7 ASP 28 HA -0.12 0.09 0.46 -0.75 4.63 4.31 2dcwA7 ASP 28 HB2 -0.77 -0.08 0.27 -0.04 2.71 2.10 2dcwA7 ASP 28 HB3 -0.56 0.02 0.04 -0.04 2.70 2.16 2dcwA7 PHE 29 H -0.68 0.07 0.11 -0.55 8.34 7.28 2dcwA7 PHE 29 HA -0.01 0.26 0.66 -0.75 4.62 4.78 2dcwA7 PHE 29 HB2 0.00 0.09 -0.02 -0.04 3.15 3.18 2dcwA7 PHE 29 HB3 0.00 0.10 -0.06 -0.04 3.06 3.06 2dcwA7 PHE 29 HD2 0.01 0.03 -0.31 -0.04 7.28 6.97 2dcwA7 PHE 29 HE2 0.01 0.03 -0.08 -0.04 7.38 7.29 2dcwA7 PHE 29 HZ 0.01 0.01 -0.02 -0.04 7.32 7.29 2dcwA7 PRO 30 HA 0.06 0.03 0.38 -0.51 4.44 4.40 2dcwA7 PRO 30 HB2 0.06 0.05 0.16 -0.04 2.28 2.50 2dcwA7 PRO 30 HB3 0.04 0.04 0.12 -0.04 2.02 2.19 2dcwA7 PRO 30 HG2 0.07 0.03 0.12 -0.04 2.03 2.22 2dcwA7 PRO 30 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 2dcwA7 PRO 30 HD2 0.19 0.11 0.21 -0.04 3.68 4.14 2dcwA7 PRO 30 HD3 0.09 0.16 0.14 -0.04 3.65 4.00 2dcwA7 GLY 31 H 0.07 0.19 0.37 -0.55 8.43 8.51 2dcwA7 GLY 31 HA2 0.09 -0.00 0.35 -0.51 4.01 3.94 2dcwA7 GLY 31 HA3 0.16 0.17 0.82 -0.51 4.01 4.65 2dcwA7 SER 32 H 0.08 0.61 0.23 -0.55 8.46 8.83 2dcwA7 SER 32 HA 0.04 0.08 0.54 -0.75 4.49 4.39 2dcwA7 SER 32 HB2 -1.01 -0.01 0.21 -0.04 3.95 3.11 2dcwA7 SER 32 HB3 -0.32 -0.08 0.13 -0.04 3.93 3.62 2dcwA7 ILE 33 H 0.03 0.06 0.27 -0.55 8.25 8.06 2dcwA7 ILE 33 HA -0.05 0.23 0.95 -0.75 4.18 4.55 2dcwA7 ILE 33 HB 0.15 0.10 0.05 -0.04 1.89 2.14 2dcwA7 ILE 33 HG12 0.38 -0.06 -0.10 -0.04 1.49 1.67 2dcwA7 ILE 33 HG13 0.05 -0.01 0.13 -0.04 1.21 1.34 2dcwA7 ILE 33 HG23 0.21 -0.01 0.09 -0.04 0.93 1.18 2dcwA7 ILE 33 HD13 0.35 0.02 0.00 -0.04 0.88 1.22 2dcwA7 PHE 34 H 0.15 0.00 0.24 -0.55 8.34 8.19 2dcwA7 PHE 34 HA -0.10 0.12 1.10 -0.75 4.62 4.99 2dcwA7 PHE 34 HB2 -0.06 -0.06 0.11 -0.04 3.15 3.10 2dcwA7 PHE 34 HB3 -0.05 0.16 0.02 -0.04 3.06 3.14 2dcwA7 PHE 34 HD2 -0.03 -0.10 -0.34 -0.04 7.28 6.78 2dcwA7 PHE 34 HE2 0.02 0.03 -0.09 -0.04 7.38 7.29 2dcwA7 PHE 34 HZ 0.02 0.03 -0.07 -0.04 7.32 7.27 2dcwA7 GLY 35 H -0.05 0.94 0.37 -0.55 8.43 9.14 2dcwA7 GLY 35 HA2 -0.05 0.05 0.75 -0.51 4.01 4.24 2dcwA7 GLY 35 HA3 -0.07 0.25 0.47 -0.51 4.01 4.14 2dcwA7 THR 36 H -0.03 0.48 0.26 -0.55 8.28 8.45 2dcwA7 THR 36 HA 0.01 0.26 1.11 -0.75 4.39 5.02 2dcwA7 THR 36 HB 0.01 -0.03 0.02 -0.04 4.32 4.29 2dcwA7 THR 36 HG23 0.02 -0.00 0.04 -0.04 1.22 1.23 2dcwA7 CYS 37 H 0.01 0.37 0.19 -0.55 8.50 8.53 2dcwA7 CYS 37 HA 0.08 0.24 0.81 -0.75 4.58 4.95 2dcwA7 CYS 37 HB2 0.01 -0.04 -0.09 -0.04 2.97 2.81 2dcwA7 CYS 37 HB3 -0.03 -0.06 0.04 -0.04 2.97 2.88 2dcwA7 SER 38 H 0.23 0.50 0.36 -0.55 8.46 9.00 2dcwA7 SER 38 HA 0.12 0.07 0.95 -0.75 4.49 4.87 2dcwA7 SER 38 HB2 0.28 0.02 0.06 -0.04 3.95 4.26 2dcwA7 SER 38 HB3 0.16 0.06 0.06 -0.04 3.93 4.17 2dcwA7 ARG 39 H 0.09 0.07 0.15 -0.55 8.46 8.22 2dcwA7 ARG 39 HA -0.67 0.19 0.63 -0.75 4.34 3.73 2dcwA7 ARG 39 HB2 -0.46 0.01 0.13 -0.04 1.90 1.54 2dcwA7 ARG 39 HB3 -0.36 -0.02 0.13 -0.04 1.80 1.51 2dcwA7 ARG 39 HG2 0.04 0.01 -0.03 -0.04 1.67 1.66 2dcwA7 ARG 39 HG3 0.01 -0.08 0.04 -0.04 1.67 1.60 2dcwA7 ARG 39 HD2 -0.10 0.05 -0.81 -0.04 3.22 2.32 2dcwA7 ARG 39 HD3 0.01 -0.02 -0.35 -0.04 3.22 2.82 2dcwA7 ARG 40 H -0.57 0.44 0.26 -0.55 8.46 8.04 2dcwA7 ARG 40 HA -0.52 0.19 0.77 -0.75 4.34 4.02 2dcwA7 ARG 40 HB2 -0.24 -0.03 0.07 -0.04 1.90 1.66 2dcwA7 ARG 40 HB3 -0.10 0.01 -0.01 -0.04 1.80 1.66 2dcwA7 ARG 40 HG2 -1.17 0.01 -0.38 -0.04 1.67 0.10 2dcwA7 ARG 40 HG3 -0.41 -0.11 -0.48 -0.04 1.67 0.63 2dcwA7 ARG 40 HD2 0.03 0.02 -0.08 -0.04 3.22 3.14 2dcwA7 ARG 40 HD3 0.03 0.02 -0.21 -0.04 3.22 3.01 2dcwA7 ASN 41 H -0.23 0.18 0.20 -0.55 8.53 8.13 2dcwA7 ASN 41 HA -0.00 0.14 0.55 -0.75 4.76 4.70 2dcwA7 ASN 41 HB2 -0.05 -0.06 -0.21 -0.04 2.88 2.52 2dcwA7 ASN 41 HB3 -0.03 -0.01 -0.08 -0.04 2.79 2.63 2dcwA7 ASN 41 HD21 0.03 -0.05 0.07 -0.04 7.03 7.03 2dcwA7 ASN 41 HD22 0.02 0.68 0.30 -0.04 7.74 8.70 2dcwA7 PHE 42 H 0.11 0.24 0.04 -0.55 8.34 8.17 2dcwA7 PHE 42 HA -0.06 0.26 0.78 -0.75 4.62 4.85 2dcwA7 PHE 42 HB2 -0.04 -0.01 -0.09 -0.04 3.15 2.97 2dcwA7 PHE 42 HB3 -0.02 0.02 0.06 -0.04 3.06 3.08 2dcwA7 PHE 42 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.21 2dcwA7 PHE 42 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 2dcwA7 PHE 42 HZ 0.01 0.00 0.01 -0.04 7.32 7.30