============================================================================= 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 19.528 -12.866 1.128 -99.200 -91.000 PHE 6 1.000 3.158 -11.392 2.916 -99.200 -91.000 TYR 14 0.840 6.022 11.856 -2.043 -99.200 -91.000 PHE 21 1.000 7.851 -11.559 -5.980 -99.200 -91.000 TYR 23 0.840 0.312 -9.117 -0.553 -99.200 -91.000 TYR 24 0.840 -3.133 -3.255 -4.950 -99.200 -91.000 PHE 29 1.000 -6.796 11.145 3.581 -99.200 -91.000 PHE 34 1.000 4.400 8.463 5.198 -99.200 -91.000 PHE 42 1.000 -5.892 -12.498 -9.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA5 TYR 1 HA 0.01 -0.05 0.15 -0.75 4.56 3.92 2dcwA5 TYR 1 HB2 0.00 -0.01 0.00 -0.04 3.06 3.01 2dcwA5 TYR 1 HB3 0.00 -0.00 0.07 -0.04 2.98 3.00 2dcwA5 TYR 1 HD2 0.00 0.01 0.05 -0.04 7.15 7.17 2dcwA5 TYR 1 HE2 0.00 -0.00 0.02 -0.04 6.85 6.83 2dcwA5 ILE 2 H 0.20 0.17 0.13 -0.55 8.25 8.21 2dcwA5 ILE 2 HA 0.06 0.19 0.78 -0.75 4.18 4.46 2dcwA5 ILE 2 HB 0.02 -0.03 -0.01 -0.04 1.89 1.84 2dcwA5 ILE 2 HG12 0.07 -0.03 -0.17 -0.04 1.49 1.32 2dcwA5 ILE 2 HG13 0.03 0.00 -0.09 -0.04 1.21 1.12 2dcwA5 ILE 2 HG23 0.01 0.00 -0.27 -0.04 0.93 0.63 2dcwA5 ILE 2 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.83 2dcwA5 THR 3 H 0.03 0.22 0.07 -0.55 8.28 8.05 2dcwA5 THR 3 HA 0.03 0.13 0.91 -0.75 4.39 4.70 2dcwA5 THR 3 HB 0.01 0.06 -0.01 -0.04 4.32 4.34 2dcwA5 THR 3 HG23 0.02 0.03 -0.20 -0.04 1.22 1.02 2dcwA5 CYS 4 H 0.02 0.11 0.04 -0.55 8.50 8.13 2dcwA5 CYS 4 HA -0.00 0.21 0.60 -0.75 4.58 4.64 2dcwA5 CYS 4 HB2 -0.01 0.07 -0.21 -0.04 2.97 2.78 2dcwA5 CYS 4 HB3 -0.02 0.02 -0.07 -0.04 2.97 2.85 2dcwA5 LEU 5 H -0.00 0.24 0.04 -0.55 8.37 8.10 2dcwA5 LEU 5 HA 0.01 0.13 0.62 -0.75 4.35 4.36 2dcwA5 LEU 5 HB2 -0.01 -0.09 0.04 -0.04 1.64 1.54 2dcwA5 LEU 5 HB3 -0.02 0.07 -0.11 -0.04 1.64 1.54 2dcwA5 LEU 5 HG -0.01 0.01 -0.09 -0.04 1.64 1.51 2dcwA5 LEU 5 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.74 2dcwA5 LEU 5 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 2dcwA5 PHE 6 H 0.07 0.18 0.10 -0.55 8.34 8.14 2dcwA5 PHE 6 HA -0.44 0.12 0.69 -0.75 4.62 4.24 2dcwA5 PHE 6 HB2 -0.12 0.03 -0.00 -0.04 3.15 3.02 2dcwA5 PHE 6 HB3 -0.14 0.12 -0.05 -0.04 3.06 2.95 2dcwA5 PHE 6 HD2 -0.17 0.05 -0.02 -0.04 7.28 7.10 2dcwA5 PHE 6 HE2 0.05 0.03 0.00 -0.04 7.38 7.42 2dcwA5 PHE 6 HZ 0.07 0.01 0.01 -0.04 7.32 7.37 2dcwA5 ARG 7 H -1.75 0.10 0.07 -0.55 8.46 6.32 2dcwA5 ARG 7 HA -0.34 0.08 0.35 -0.75 4.34 3.67 2dcwA5 ARG 7 HB2 -0.19 0.04 0.01 -0.04 1.90 1.72 2dcwA5 ARG 7 HB3 -0.32 -0.01 0.08 -0.04 1.80 1.52 2dcwA5 ARG 7 HG2 -1.04 0.02 0.07 -0.04 1.67 0.68 2dcwA5 ARG 7 HG3 -0.76 -0.05 0.13 -0.04 1.67 0.95 2dcwA5 ARG 7 HD2 -0.04 0.01 0.01 -0.04 3.22 3.15 2dcwA5 ARG 7 HD3 -0.10 0.02 -0.04 -0.04 3.22 3.06 2dcwA5 GLY 8 H -0.09 0.25 0.31 -0.55 8.43 8.36 2dcwA5 GLY 8 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 2dcwA5 GLY 8 HA3 -0.02 0.15 0.75 -0.51 4.01 4.37 2dcwA5 ALA 9 H -0.05 0.11 0.20 -0.55 8.40 8.12 2dcwA5 ALA 9 HA 0.00 0.18 0.95 -0.75 4.34 4.72 2dcwA5 ALA 9 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 2dcwA5 ARG 10 H 0.02 0.15 0.17 -0.55 8.46 8.24 2dcwA5 ARG 10 HA 0.02 0.14 0.87 -0.75 4.34 4.62 2dcwA5 ARG 10 HB2 0.06 -0.04 0.15 -0.04 1.90 2.03 2dcwA5 ARG 10 HB3 0.11 -0.00 -0.01 -0.04 1.80 1.86 2dcwA5 ARG 10 HG2 0.06 0.21 0.08 -0.04 1.67 1.99 2dcwA5 ARG 10 HG3 0.04 -0.07 -0.05 -0.04 1.67 1.55 2dcwA5 ARG 10 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 2dcwA5 ARG 10 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.22 2dcwA5 CYS 11 H -0.01 0.44 -0.03 -0.55 8.50 8.35 2dcwA5 CYS 11 HA -0.08 0.10 0.68 -0.75 4.58 4.53 2dcwA5 CYS 11 HB2 -0.08 0.09 -0.08 -0.04 2.97 2.86 2dcwA5 CYS 11 HB3 -0.04 0.05 -0.32 -0.04 2.97 2.62 2dcwA5 ARG 12 H -0.30 0.13 0.11 -0.55 8.46 7.84 2dcwA5 ARG 12 HA -0.51 0.08 0.97 -0.75 4.34 4.12 2dcwA5 ARG 12 HB2 -0.94 0.05 0.22 -0.04 1.90 1.20 2dcwA5 ARG 12 HB3 -2.72 -0.02 0.06 -0.04 1.80 -0.92 2dcwA5 ARG 12 HG2 -0.33 -0.06 -0.10 -0.04 1.67 1.14 2dcwA5 ARG 12 HG3 -0.38 0.05 -0.13 -0.04 1.67 1.17 2dcwA5 ARG 12 HD2 -0.66 -0.01 -0.03 -0.04 3.22 2.49 2dcwA5 ARG 12 HD3 -0.21 -0.01 0.05 -0.04 3.22 3.00 2dcwA5 VAL 13 H -0.46 0.62 0.29 -0.55 8.24 8.14 2dcwA5 VAL 13 HA -0.29 0.12 0.44 -0.75 4.13 3.65 2dcwA5 VAL 13 HB -0.50 0.02 0.05 -0.04 2.12 1.65 2dcwA5 VAL 13 HG13 -0.28 0.02 -0.01 -0.04 0.97 0.66 2dcwA5 VAL 13 HG23 -1.59 -0.00 0.12 -0.04 0.95 -0.56 2dcwA5 TYR 14 H -0.49 0.05 -0.01 -0.55 8.29 7.28 2dcwA5 TYR 14 HA -0.06 0.22 0.65 -0.75 4.56 4.62 2dcwA5 TYR 14 HB2 -0.06 -0.04 0.06 -0.04 3.06 2.99 2dcwA5 TYR 14 HB3 -0.03 0.04 0.16 -0.04 2.98 3.11 2dcwA5 TYR 14 HD2 -0.03 0.03 0.01 -0.04 7.15 7.13 2dcwA5 TYR 14 HE2 0.01 -0.00 0.02 -0.04 6.85 6.83 2dcwA5 SER 15 H -0.15 0.14 -0.94 -0.55 8.46 6.96 2dcwA5 SER 15 HA -0.05 -0.01 0.34 -0.75 4.49 4.02 2dcwA5 SER 15 HB2 -0.17 0.15 0.04 -0.04 3.95 3.92 2dcwA5 SER 15 HB3 -0.08 0.18 -0.10 -0.04 3.93 3.89 2dcwA5 GLY 16 H -0.03 -0.00 0.08 -0.55 8.43 7.93 2dcwA5 GLY 16 HA2 -0.01 0.10 0.40 -0.51 4.01 3.99 2dcwA5 GLY 16 HA3 -0.01 -0.09 0.44 -0.51 4.01 3.83 2dcwA5 ARG 17 H -0.02 0.02 0.12 -0.55 8.46 8.03 2dcwA5 ARG 17 HA -0.02 0.11 0.49 -0.75 4.34 4.16 2dcwA5 ARG 17 HB2 -0.02 -0.05 0.13 -0.04 1.90 1.92 2dcwA5 ARG 17 HB3 -0.03 0.12 0.03 -0.04 1.80 1.87 2dcwA5 ARG 17 HG2 -0.05 0.01 0.10 -0.04 1.67 1.68 2dcwA5 ARG 17 HG3 -0.03 0.02 0.11 -0.04 1.67 1.73 2dcwA5 ARG 17 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 2dcwA5 ARG 17 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 2dcwA5 SER 18 H -0.04 0.03 0.13 -0.55 8.46 8.04 2dcwA5 SER 18 HA -0.02 0.09 0.41 -0.75 4.49 4.21 2dcwA5 SER 18 HB2 -0.04 0.07 0.10 -0.04 3.95 4.04 2dcwA5 SER 18 HB3 -0.00 -0.09 0.23 -0.04 3.93 4.03 2dcwA5 CYS 19 H 0.01 0.01 0.10 -0.55 8.50 8.07 2dcwA5 CYS 19 HA -0.00 -0.06 0.42 -0.75 4.58 4.18 2dcwA5 CYS 19 HB2 0.06 0.05 -0.52 -0.04 2.97 2.52 2dcwA5 CYS 19 HB3 0.07 -0.01 -0.07 -0.04 2.97 2.93 2dcwA5 CYS 20 H 0.03 0.67 0.16 -0.55 8.50 8.81 2dcwA5 CYS 20 HA -0.02 0.03 0.32 -0.75 4.58 4.16 2dcwA5 CYS 20 HB2 0.23 0.03 -0.04 -0.04 2.97 3.15 2dcwA5 CYS 20 HB3 0.34 -0.11 0.08 -0.04 2.97 3.24 2dcwA5 PHE 21 H 0.35 0.08 0.09 -0.55 8.34 8.31 2dcwA5 PHE 21 HA 0.07 0.05 0.44 -0.75 4.62 4.43 2dcwA5 PHE 21 HB2 0.13 -0.01 0.13 -0.04 3.15 3.36 2dcwA5 PHE 21 HB3 0.06 0.03 0.02 -0.04 3.06 3.13 2dcwA5 PHE 21 HD2 0.06 -0.02 0.06 -0.04 7.28 7.34 2dcwA5 PHE 21 HE2 0.03 0.01 0.00 -0.04 7.38 7.38 2dcwA5 PHE 21 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 2dcwA5 GLY 22 H 0.06 0.16 0.21 -0.55 8.43 8.31 2dcwA5 GLY 22 HA2 -0.15 0.00 0.34 -0.51 4.01 3.69 2dcwA5 GLY 22 HA3 -0.19 0.09 0.52 -0.51 4.01 3.92 2dcwA5 TYR 23 H 0.01 0.43 -0.15 -0.55 8.29 8.02 2dcwA5 TYR 23 HA -0.41 0.17 0.91 -0.75 4.56 4.47 2dcwA5 TYR 23 HB2 -0.08 0.04 -0.21 -0.04 3.06 2.78 2dcwA5 TYR 23 HB3 -0.15 0.01 -0.17 -0.04 2.98 2.62 2dcwA5 TYR 23 HD2 -0.12 0.05 -0.65 -0.04 7.15 6.39 2dcwA5 TYR 23 HE2 -0.16 -0.02 -0.04 -0.04 6.85 6.59 2dcwA5 TYR 24 H -0.49 0.59 0.24 -0.55 8.29 8.07 2dcwA5 TYR 24 HA -0.01 0.13 0.95 -0.75 4.56 4.88 2dcwA5 TYR 24 HB2 -0.04 0.03 0.03 -0.04 3.06 3.04 2dcwA5 TYR 24 HB3 -0.04 0.02 -0.06 -0.04 2.98 2.86 2dcwA5 TYR 24 HD2 -0.05 -0.04 -0.21 -0.04 7.15 6.81 2dcwA5 TYR 24 HE2 -0.07 -0.10 -0.06 -0.04 6.85 6.58 2dcwA5 CYS 25 H 0.11 0.16 0.15 -0.55 8.50 8.37 2dcwA5 CYS 25 HA 0.07 0.26 1.01 -0.75 4.58 5.16 2dcwA5 CYS 25 HB2 -0.01 -0.05 -0.05 -0.04 2.97 2.82 2dcwA5 CYS 25 HB3 -0.03 0.01 0.09 -0.04 2.97 2.99 2dcwA5 ARG 26 H 0.04 0.48 0.29 -0.55 8.46 8.72 2dcwA5 ARG 26 HA -0.09 0.14 0.92 -0.75 4.34 4.56 2dcwA5 ARG 26 HB2 0.02 -0.01 0.05 -0.04 1.90 1.93 2dcwA5 ARG 26 HB3 -0.05 0.07 0.01 -0.04 1.80 1.79 2dcwA5 ARG 26 HG2 -0.24 0.04 -0.27 -0.04 1.67 1.15 2dcwA5 ARG 26 HG3 -0.00 -0.01 -0.17 -0.04 1.67 1.45 2dcwA5 ARG 26 HD2 -0.13 -0.00 -0.07 -0.04 3.22 2.98 2dcwA5 ARG 26 HD3 -0.11 0.03 -0.04 -0.04 3.22 3.06 2dcwA5 ARG 27 H -0.09 0.10 0.06 -0.55 8.46 7.97 2dcwA5 ARG 27 HA -0.12 0.12 0.35 -0.75 4.34 3.95 2dcwA5 ARG 27 HB2 -0.11 0.02 -0.02 -0.04 1.90 1.74 2dcwA5 ARG 27 HB3 -0.20 -0.17 0.09 -0.04 1.80 1.48 2dcwA5 ARG 27 HG2 -0.17 0.01 -0.22 -0.04 1.67 1.25 2dcwA5 ARG 27 HG3 -0.14 0.02 -0.19 -0.04 1.67 1.32 2dcwA5 ARG 27 HD2 -0.12 0.04 -0.02 -0.04 3.22 3.08 2dcwA5 ARG 27 HD3 -0.10 -0.06 -0.01 -0.04 3.22 3.01 2dcwA5 ASP 28 H -0.29 0.09 0.16 -0.55 8.40 7.81 2dcwA5 ASP 28 HA -0.04 0.17 0.72 -0.75 4.63 4.73 2dcwA5 ASP 28 HB2 -0.73 -0.06 0.22 -0.04 2.71 2.10 2dcwA5 ASP 28 HB3 -0.03 0.02 0.01 -0.04 2.70 2.66 2dcwA5 PHE 29 H -0.59 0.05 0.14 -0.55 8.34 7.38 2dcwA5 PHE 29 HA -0.01 0.18 0.47 -0.75 4.62 4.51 2dcwA5 PHE 29 HB2 0.00 0.09 -0.06 -0.04 3.15 3.14 2dcwA5 PHE 29 HB3 0.00 0.13 -0.00 -0.04 3.06 3.15 2dcwA5 PHE 29 HD2 0.01 0.13 -0.42 -0.04 7.28 6.95 2dcwA5 PHE 29 HE2 0.01 0.05 -0.09 -0.04 7.38 7.31 2dcwA5 PHE 29 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 2dcwA5 PRO 30 HA 0.03 -0.00 0.39 -0.51 4.44 4.35 2dcwA5 PRO 30 HB2 0.06 0.06 0.15 -0.04 2.28 2.51 2dcwA5 PRO 30 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2dcwA5 PRO 30 HG2 0.09 0.05 0.11 -0.04 2.03 2.24 2dcwA5 PRO 30 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 2dcwA5 PRO 30 HD2 0.19 0.13 0.19 -0.04 3.68 4.15 2dcwA5 PRO 30 HD3 0.08 0.14 0.13 -0.04 3.65 3.96 2dcwA5 GLY 31 H 0.00 0.06 0.42 -0.55 8.43 8.36 2dcwA5 GLY 31 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 2dcwA5 GLY 31 HA3 0.10 0.21 0.95 -0.51 4.01 4.75 2dcwA5 SER 32 H -0.11 0.06 0.32 -0.55 8.46 8.20 2dcwA5 SER 32 HA -0.14 0.20 0.86 -0.75 4.49 4.66 2dcwA5 SER 32 HB2 -0.91 0.04 0.20 -0.04 3.95 3.24 2dcwA5 SER 32 HB3 -0.34 -0.09 0.12 -0.04 3.93 3.59 2dcwA5 ILE 33 H -0.02 0.08 0.26 -0.55 8.25 8.02 2dcwA5 ILE 33 HA -0.05 0.22 0.99 -0.75 4.18 4.59 2dcwA5 ILE 33 HB 0.17 0.08 0.01 -0.04 1.89 2.11 2dcwA5 ILE 33 HG12 0.50 -0.05 -0.08 -0.04 1.49 1.83 2dcwA5 ILE 33 HG13 0.28 -0.03 0.15 -0.04 1.21 1.57 2dcwA5 ILE 33 HG23 0.24 -0.00 0.08 -0.04 0.93 1.21 2dcwA5 ILE 33 HD13 0.36 0.02 0.01 -0.04 0.88 1.22 2dcwA5 PHE 34 H 0.13 0.01 0.25 -0.55 8.34 8.19 2dcwA5 PHE 34 HA -0.08 0.13 1.02 -0.75 4.62 4.93 2dcwA5 PHE 34 HB2 -0.04 -0.04 0.09 -0.04 3.15 3.12 2dcwA5 PHE 34 HB3 -0.03 0.13 -0.02 -0.04 3.06 3.09 2dcwA5 PHE 34 HD2 -0.00 -0.10 -0.30 -0.04 7.28 6.84 2dcwA5 PHE 34 HE2 0.04 0.03 -0.06 -0.04 7.38 7.34 2dcwA5 PHE 34 HZ 0.04 0.04 -0.04 -0.04 7.32 7.31 2dcwA5 GLY 35 H -0.03 0.56 0.19 -0.55 8.43 8.60 2dcwA5 GLY 35 HA2 -0.02 0.06 0.68 -0.51 4.01 4.23 2dcwA5 GLY 35 HA3 -0.05 0.24 0.47 -0.51 4.01 4.17 2dcwA5 THR 36 H -0.01 0.51 0.29 -0.55 8.28 8.53 2dcwA5 THR 36 HA 0.01 0.09 1.02 -0.75 4.39 4.76 2dcwA5 THR 36 HB 0.02 0.02 -0.02 -0.04 4.32 4.30 2dcwA5 THR 36 HG23 0.01 0.07 -0.01 -0.04 1.22 1.25 2dcwA5 CYS 37 H 0.00 0.27 0.30 -0.55 8.50 8.52 2dcwA5 CYS 37 HA 0.05 0.27 1.12 -0.75 4.58 5.27 2dcwA5 CYS 37 HB2 -0.02 0.01 -0.14 -0.04 2.97 2.78 2dcwA5 CYS 37 HB3 -0.06 -0.11 0.10 -0.04 2.97 2.85 2dcwA5 SER 38 H 0.10 0.52 0.31 -0.55 8.46 8.84 2dcwA5 SER 38 HA 0.04 0.11 0.95 -0.75 4.49 4.84 2dcwA5 SER 38 HB2 0.23 0.03 -0.00 -0.04 3.95 4.16 2dcwA5 SER 38 HB3 0.04 0.01 0.11 -0.04 3.93 4.04 2dcwA5 ARG 39 H -0.07 0.08 0.18 -0.55 8.46 8.09 2dcwA5 ARG 39 HA -0.94 0.20 0.70 -0.75 4.34 3.54 2dcwA5 ARG 39 HB2 -0.52 0.12 0.15 -0.04 1.90 1.60 2dcwA5 ARG 39 HB3 -0.48 -0.05 0.14 -0.04 1.80 1.37 2dcwA5 ARG 39 HG2 -0.08 -0.08 0.13 -0.04 1.67 1.60 2dcwA5 ARG 39 HG3 -0.17 0.00 -0.00 -0.04 1.67 1.45 2dcwA5 ARG 39 HD2 -0.17 0.09 0.01 -0.04 3.22 3.11 2dcwA5 ARG 39 HD3 -0.09 -0.03 0.04 -0.04 3.22 3.10 2dcwA5 ARG 40 H -0.68 0.73 0.33 -0.55 8.46 8.29 2dcwA5 ARG 40 HA -0.47 0.02 0.43 -0.75 4.34 3.57 2dcwA5 ARG 40 HB2 -0.41 0.02 0.11 -0.04 1.90 1.58 2dcwA5 ARG 40 HB3 -0.34 0.06 -0.06 -0.04 1.80 1.42 2dcwA5 ARG 40 HG2 -0.05 0.00 -0.08 -0.04 1.67 1.51 2dcwA5 ARG 40 HG3 -0.29 -0.07 -0.34 -0.04 1.67 0.92 2dcwA5 ARG 40 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2dcwA5 ARG 40 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.01 2dcwA5 ASN 41 H -0.02 0.13 0.17 -0.55 8.53 8.26 2dcwA5 ASN 41 HA -0.18 0.19 0.89 -0.75 4.76 4.90 2dcwA5 ASN 41 HB2 -0.00 -0.05 0.04 -0.04 2.88 2.82 2dcwA5 ASN 41 HB3 0.00 0.08 -0.02 -0.04 2.79 2.81 2dcwA5 ASN 41 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 2dcwA5 ASN 41 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2dcwA5 PHE 42 H 0.03 0.16 0.05 -0.55 8.34 8.02 2dcwA5 PHE 42 HA 0.00 0.25 0.69 -0.75 4.62 4.81 2dcwA5 PHE 42 HB2 -0.01 0.01 0.07 -0.04 3.15 3.18 2dcwA5 PHE 42 HB3 -0.00 0.02 0.06 -0.04 3.06 3.09 2dcwA5 PHE 42 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 2dcwA5 PHE 42 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.28 2dcwA5 PHE 42 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20