============================================================================= 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 13.490 -10.321 9.460 -99.200 -91.000 PHE 6 1.000 2.140 -10.940 2.410 -99.200 -91.000 TYR 14 0.840 5.586 11.295 -3.871 -99.200 -91.000 PHE 21 1.000 7.919 -10.084 -7.990 -99.200 -91.000 TYR 23 0.840 0.063 -9.568 -0.889 -99.200 -91.000 TYR 24 0.840 -3.440 -3.017 -4.678 -99.200 -91.000 PHE 29 1.000 -6.430 11.630 3.847 -99.200 -91.000 PHE 34 1.000 4.669 8.437 4.812 -99.200 -91.000 PHE 42 1.000 -11.721 -4.918 -9.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA20 TYR 1 HA -0.00 -0.00 0.11 -0.75 4.56 3.92 2dcwA20 TYR 1 HB2 -0.01 -0.01 0.12 -0.04 3.06 3.11 2dcwA20 TYR 1 HB3 -0.01 -0.01 0.06 -0.04 2.98 2.98 2dcwA20 TYR 1 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.10 2dcwA20 TYR 1 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 2dcwA20 ILE 2 H -0.15 0.21 0.10 -0.55 8.25 7.86 2dcwA20 ILE 2 HA -0.13 0.05 0.71 -0.75 4.18 4.06 2dcwA20 ILE 2 HB -0.22 0.01 0.09 -0.04 1.89 1.72 2dcwA20 ILE 2 HG12 -0.06 0.01 0.02 -0.04 1.49 1.42 2dcwA20 ILE 2 HG13 -0.04 -0.18 -0.01 -0.04 1.21 0.93 2dcwA20 ILE 2 HG23 -0.07 -0.00 0.02 -0.04 0.93 0.84 2dcwA20 ILE 2 HD13 -0.09 -0.01 0.09 -0.04 0.88 0.82 2dcwA20 THR 3 H -0.02 0.05 0.22 -0.55 8.28 7.98 2dcwA20 THR 3 HA 0.01 0.22 0.88 -0.75 4.39 4.75 2dcwA20 THR 3 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 2dcwA20 THR 3 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 2dcwA20 CYS 4 H -0.00 -0.00 0.14 -0.55 8.50 8.09 2dcwA20 CYS 4 HA 0.04 0.33 0.55 -0.75 4.58 4.75 2dcwA20 CYS 4 HB2 0.08 -0.06 -0.16 -0.04 2.97 2.80 2dcwA20 CYS 4 HB3 0.08 0.11 -0.25 -0.04 2.97 2.87 2dcwA20 LEU 5 H 0.05 0.21 0.09 -0.55 8.37 8.17 2dcwA20 LEU 5 HA 0.03 0.18 0.92 -0.75 4.35 4.72 2dcwA20 LEU 5 HB2 0.02 -0.08 -0.02 -0.04 1.64 1.52 2dcwA20 LEU 5 HB3 0.01 0.03 -0.13 -0.04 1.64 1.50 2dcwA20 LEU 5 HG 0.01 -0.01 -0.41 -0.04 1.64 1.19 2dcwA20 LEU 5 HD13 -0.01 0.06 -0.20 -0.04 0.93 0.75 2dcwA20 LEU 5 HD23 0.00 0.04 -0.10 -0.04 0.89 0.79 2dcwA20 PHE 6 H 0.10 0.19 0.04 -0.55 8.34 8.12 2dcwA20 PHE 6 HA -0.32 0.14 0.70 -0.75 4.62 4.38 2dcwA20 PHE 6 HB2 -0.15 -0.01 -0.03 -0.04 3.15 2.92 2dcwA20 PHE 6 HB3 -0.11 0.15 -0.06 -0.04 3.06 2.99 2dcwA20 PHE 6 HD2 -0.30 0.05 -0.04 -0.04 7.28 6.96 2dcwA20 PHE 6 HE2 -0.25 0.05 -0.02 -0.04 7.38 7.11 2dcwA20 PHE 6 HZ 0.04 0.03 -0.01 -0.04 7.32 7.34 2dcwA20 ARG 7 H -1.22 0.10 0.04 -0.55 8.46 6.82 2dcwA20 ARG 7 HA -0.06 0.18 0.29 -0.75 4.34 3.99 2dcwA20 ARG 7 HB2 -0.03 0.06 0.03 -0.04 1.90 1.92 2dcwA20 ARG 7 HB3 0.01 -0.07 0.08 -0.04 1.80 1.79 2dcwA20 ARG 7 HG2 -0.55 0.00 0.07 -0.04 1.67 1.15 2dcwA20 ARG 7 HG3 -0.07 -0.04 0.12 -0.04 1.67 1.63 2dcwA20 ARG 7 HD2 0.17 0.01 0.01 -0.04 3.22 3.37 2dcwA20 ARG 7 HD3 0.06 0.04 -0.04 -0.04 3.22 3.24 2dcwA20 GLY 8 H -0.03 0.49 0.38 -0.55 8.43 8.73 2dcwA20 GLY 8 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.87 2dcwA20 GLY 8 HA3 0.02 0.12 0.69 -0.51 4.01 4.32 2dcwA20 ALA 9 H -0.01 0.08 0.20 -0.55 8.40 8.13 2dcwA20 ALA 9 HA 0.01 0.20 0.92 -0.75 4.34 4.71 2dcwA20 ALA 9 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 2dcwA20 ARG 10 H 0.01 0.15 0.16 -0.55 8.46 8.23 2dcwA20 ARG 10 HA 0.03 0.25 0.84 -0.75 4.34 4.71 2dcwA20 ARG 10 HB2 0.03 -0.00 0.13 -0.04 1.90 2.01 2dcwA20 ARG 10 HB3 0.06 -0.02 0.09 -0.04 1.80 1.90 2dcwA20 ARG 10 HG2 0.15 -0.06 -0.05 -0.04 1.67 1.66 2dcwA20 ARG 10 HG3 0.08 0.15 0.09 -0.04 1.67 1.95 2dcwA20 ARG 10 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2dcwA20 ARG 10 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 2dcwA20 CYS 11 H 0.01 0.55 0.16 -0.55 8.50 8.66 2dcwA20 CYS 11 HA -0.04 0.07 0.64 -0.75 4.58 4.50 2dcwA20 CYS 11 HB2 -0.07 0.11 -0.12 -0.04 2.97 2.84 2dcwA20 CYS 11 HB3 -0.03 0.07 -0.32 -0.04 2.97 2.65 2dcwA20 ARG 12 H -0.27 0.13 0.09 -0.55 8.46 7.86 2dcwA20 ARG 12 HA -0.43 0.04 0.89 -0.75 4.34 4.08 2dcwA20 ARG 12 HB2 -0.94 0.11 0.26 -0.04 1.90 1.29 2dcwA20 ARG 12 HB3 -2.57 -0.04 0.14 -0.04 1.80 -0.71 2dcwA20 ARG 12 HG2 -0.91 0.03 -0.02 -0.04 1.67 0.73 2dcwA20 ARG 12 HG3 -0.40 -0.08 0.02 -0.04 1.67 1.16 2dcwA20 ARG 12 HD2 -0.18 0.09 -0.56 -0.04 3.22 2.53 2dcwA20 ARG 12 HD3 -0.44 -0.10 -0.12 -0.04 3.22 2.53 2dcwA20 VAL 13 H -0.49 0.38 0.13 -0.55 8.24 7.71 2dcwA20 VAL 13 HA -0.25 0.09 0.32 -0.75 4.13 3.53 2dcwA20 VAL 13 HB -0.61 0.05 -0.02 -0.04 2.12 1.50 2dcwA20 VAL 13 HG13 -0.28 0.00 -0.03 -0.04 0.97 0.62 2dcwA20 VAL 13 HG23 -1.35 0.02 0.15 -0.04 0.95 -0.27 2dcwA20 TYR 14 H -0.63 0.07 -0.06 -0.55 8.29 7.12 2dcwA20 TYR 14 HA -0.07 0.22 0.63 -0.75 4.56 4.59 2dcwA20 TYR 14 HB2 -0.08 -0.03 0.05 -0.04 3.06 2.96 2dcwA20 TYR 14 HB3 -0.05 0.04 0.14 -0.04 2.98 3.07 2dcwA20 TYR 14 HD2 -0.05 0.06 -0.07 -0.04 7.15 7.05 2dcwA20 TYR 14 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 2dcwA20 SER 15 H -0.15 0.24 -1.00 -0.55 8.46 7.01 2dcwA20 SER 15 HA -0.07 -0.06 0.27 -0.75 4.49 3.87 2dcwA20 SER 15 HB2 -0.07 -0.09 0.08 -0.04 3.95 3.83 2dcwA20 SER 15 HB3 -0.17 -0.01 0.08 -0.04 3.93 3.79 2dcwA20 GLY 16 H -0.01 -0.01 0.07 -0.55 8.43 7.93 2dcwA20 GLY 16 HA2 0.01 0.10 0.36 -0.51 4.01 3.97 2dcwA20 GLY 16 HA3 0.01 -0.09 0.41 -0.51 4.01 3.83 2dcwA20 ARG 17 H 0.01 0.03 0.09 -0.55 8.46 8.04 2dcwA20 ARG 17 HA 0.02 -0.00 0.40 -0.75 4.34 4.01 2dcwA20 ARG 17 HB2 0.02 -0.06 0.11 -0.04 1.90 1.93 2dcwA20 ARG 17 HB3 0.03 0.18 0.01 -0.04 1.80 1.99 2dcwA20 ARG 17 HG2 0.04 0.05 0.07 -0.04 1.67 1.80 2dcwA20 ARG 17 HG3 0.03 -0.04 0.07 -0.04 1.67 1.69 2dcwA20 ARG 17 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 2dcwA20 ARG 17 HD3 0.02 -0.09 0.07 -0.04 3.22 3.18 2dcwA20 SER 18 H 0.03 0.03 0.16 -0.55 8.46 8.12 2dcwA20 SER 18 HA 0.01 0.10 0.38 -0.75 4.49 4.23 2dcwA20 SER 18 HB2 0.02 0.05 0.08 -0.04 3.95 4.06 2dcwA20 SER 18 HB3 0.02 -0.10 0.19 -0.04 3.93 3.99 2dcwA20 CYS 19 H 0.03 0.04 0.10 -0.55 8.50 8.12 2dcwA20 CYS 19 HA 0.05 -0.11 0.49 -0.75 4.58 4.25 2dcwA20 CYS 19 HB2 0.09 0.02 -0.18 -0.04 2.97 2.85 2dcwA20 CYS 19 HB3 0.10 0.08 -0.05 -0.04 2.97 3.06 2dcwA20 CYS 20 H 0.09 0.53 0.13 -0.55 8.50 8.71 2dcwA20 CYS 20 HA 0.19 0.07 0.34 -0.75 4.58 4.43 2dcwA20 CYS 20 HB2 0.12 0.02 -0.10 -0.04 2.97 2.97 2dcwA20 CYS 20 HB3 0.16 -0.01 0.04 -0.04 2.97 3.12 2dcwA20 PHE 21 H 0.45 0.08 0.12 -0.55 8.34 8.44 2dcwA20 PHE 21 HA 0.11 0.08 0.47 -0.75 4.62 4.52 2dcwA20 PHE 21 HB2 0.08 -0.03 0.17 -0.04 3.15 3.34 2dcwA20 PHE 21 HB3 0.09 0.03 -0.00 -0.04 3.06 3.14 2dcwA20 PHE 21 HD2 0.05 -0.03 0.03 -0.04 7.28 7.29 2dcwA20 PHE 21 HE2 0.03 0.01 0.00 -0.04 7.38 7.39 2dcwA20 PHE 21 HZ 0.03 0.01 0.01 -0.04 7.32 7.32 2dcwA20 GLY 22 H 0.06 0.19 0.22 -0.55 8.43 8.36 2dcwA20 GLY 22 HA2 0.08 0.01 0.38 -0.51 4.01 3.97 2dcwA20 GLY 22 HA3 0.24 0.16 0.75 -0.51 4.01 4.64 2dcwA20 TYR 23 H 0.33 0.49 -0.20 -0.55 8.29 8.36 2dcwA20 TYR 23 HA 0.12 -0.04 1.06 -0.75 4.56 4.95 2dcwA20 TYR 23 HB2 0.03 0.08 -0.09 -0.04 3.06 3.04 2dcwA20 TYR 23 HB3 -0.06 0.05 -0.08 -0.04 2.98 2.84 2dcwA20 TYR 23 HD2 -0.12 0.01 -0.52 -0.04 7.15 6.49 2dcwA20 TYR 23 HE2 -0.26 0.02 -0.04 -0.04 6.85 6.52 2dcwA20 TYR 24 H 0.18 0.65 0.30 -0.55 8.29 8.87 2dcwA20 TYR 24 HA 0.01 0.10 0.80 -0.75 4.56 4.73 2dcwA20 TYR 24 HB2 -0.02 0.05 0.08 -0.04 3.06 3.13 2dcwA20 TYR 24 HB3 -0.02 0.02 -0.18 -0.04 2.98 2.77 2dcwA20 TYR 24 HD2 -0.05 -0.00 -0.08 -0.04 7.15 6.98 2dcwA20 TYR 24 HE2 -0.06 0.07 -0.38 -0.04 6.85 6.44 2dcwA20 CYS 25 H 0.04 0.13 0.16 -0.55 8.50 8.29 2dcwA20 CYS 25 HA -0.16 0.08 0.78 -0.75 4.58 4.53 2dcwA20 CYS 25 HB2 -0.05 -0.05 -0.05 -0.04 2.97 2.78 2dcwA20 CYS 25 HB3 -0.05 0.03 -0.01 -0.04 2.97 2.90 2dcwA20 ARG 26 H -0.15 0.65 0.30 -0.55 8.46 8.70 2dcwA20 ARG 26 HA -0.07 0.11 0.83 -0.75 4.34 4.46 2dcwA20 ARG 26 HB2 -0.15 0.03 0.05 -0.04 1.90 1.79 2dcwA20 ARG 26 HB3 -0.07 0.03 0.06 -0.04 1.80 1.78 2dcwA20 ARG 26 HG2 -0.06 0.08 -0.21 -0.04 1.67 1.44 2dcwA20 ARG 26 HG3 -0.56 -0.04 -0.41 -0.04 1.67 0.61 2dcwA20 ARG 26 HD2 -0.28 -0.02 -0.12 -0.04 3.22 2.75 2dcwA20 ARG 26 HD3 -0.16 -0.01 -0.08 -0.04 3.22 2.93 2dcwA20 ARG 27 H -0.07 0.12 0.06 -0.55 8.46 8.02 2dcwA20 ARG 27 HA -0.13 0.09 0.44 -0.75 4.34 3.99 2dcwA20 ARG 27 HB2 -0.18 -0.09 -0.06 -0.04 1.90 1.52 2dcwA20 ARG 27 HB3 -0.14 0.03 -0.08 -0.04 1.80 1.57 2dcwA20 ARG 27 HG2 -0.06 0.01 -0.04 -0.04 1.67 1.53 2dcwA20 ARG 27 HG3 -0.09 0.03 -0.50 -0.04 1.67 1.08 2dcwA20 ARG 27 HD2 -0.05 0.02 -0.11 -0.04 3.22 3.04 2dcwA20 ARG 27 HD3 -0.10 -0.11 -0.06 -0.04 3.22 2.91 2dcwA20 ASP 28 H -0.21 0.15 0.08 -0.55 8.40 7.87 2dcwA20 ASP 28 HA -0.04 0.09 0.49 -0.75 4.63 4.42 2dcwA20 ASP 28 HB2 -0.56 -0.13 0.31 -0.04 2.71 2.28 2dcwA20 ASP 28 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 2dcwA20 PHE 29 H -0.78 0.05 0.10 -0.55 8.34 7.17 2dcwA20 PHE 29 HA -0.01 0.28 0.76 -0.75 4.62 4.89 2dcwA20 PHE 29 HB2 -0.00 0.09 -0.05 -0.04 3.15 3.15 2dcwA20 PHE 29 HB3 -0.01 0.07 -0.07 -0.04 3.06 3.01 2dcwA20 PHE 29 HD2 -0.00 0.08 -0.33 -0.04 7.28 6.99 2dcwA20 PHE 29 HE2 0.00 0.06 -0.08 -0.04 7.38 7.33 2dcwA20 PHE 29 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 2dcwA20 PRO 30 HA 0.03 0.00 0.35 -0.51 4.44 4.31 2dcwA20 PRO 30 HB2 0.06 0.05 0.16 -0.04 2.28 2.52 2dcwA20 PRO 30 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2dcwA20 PRO 30 HG2 0.10 0.04 0.10 -0.04 2.03 2.23 2dcwA20 PRO 30 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 2dcwA20 PRO 30 HD2 0.19 0.11 0.19 -0.04 3.68 4.13 2dcwA20 PRO 30 HD3 0.08 0.16 0.14 -0.04 3.65 3.99 2dcwA20 GLY 31 H -0.03 0.05 0.41 -0.55 8.43 8.32 2dcwA20 GLY 31 HA2 0.01 0.01 0.35 -0.51 4.01 3.86 2dcwA20 GLY 31 HA3 0.08 0.20 0.95 -0.51 4.01 4.73 2dcwA20 SER 32 H -0.19 0.07 0.29 -0.55 8.46 8.08 2dcwA20 SER 32 HA -0.30 0.21 0.80 -0.75 4.49 4.45 2dcwA20 SER 32 HB2 -1.47 -0.02 0.17 -0.04 3.95 2.60 2dcwA20 SER 32 HB3 -0.44 -0.04 0.17 -0.04 3.93 3.57 2dcwA20 ILE 33 H -0.12 0.06 0.26 -0.55 8.25 7.91 2dcwA20 ILE 33 HA -0.14 0.22 0.99 -0.75 4.18 4.50 2dcwA20 ILE 33 HB 0.07 0.08 -0.00 -0.04 1.89 2.00 2dcwA20 ILE 33 HG12 0.42 0.03 -0.02 -0.04 1.49 1.88 2dcwA20 ILE 33 HG13 0.10 -0.07 -0.07 -0.04 1.21 1.13 2dcwA20 ILE 33 HG23 0.19 -0.00 0.08 -0.04 0.93 1.16 2dcwA20 ILE 33 HD13 0.06 0.01 0.05 -0.04 0.88 0.96 2dcwA20 PHE 34 H 0.07 0.03 0.27 -0.55 8.34 8.17 2dcwA20 PHE 34 HA -0.12 0.11 0.95 -0.75 4.62 4.81 2dcwA20 PHE 34 HB2 -0.07 -0.03 0.06 -0.04 3.15 3.07 2dcwA20 PHE 34 HB3 -0.06 0.12 -0.02 -0.04 3.06 3.06 2dcwA20 PHE 34 HD2 -0.05 -0.10 -0.30 -0.04 7.28 6.79 2dcwA20 PHE 34 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.28 2dcwA20 PHE 34 HZ -0.00 0.03 -0.05 -0.04 7.32 7.26 2dcwA20 GLY 35 H -0.02 0.46 0.14 -0.55 8.43 8.46 2dcwA20 GLY 35 HA2 -0.03 0.06 0.70 -0.51 4.01 4.23 2dcwA20 GLY 35 HA3 -0.08 0.24 0.55 -0.51 4.01 4.21 2dcwA20 THR 36 H -0.07 0.38 0.26 -0.55 8.28 8.30 2dcwA20 THR 36 HA -0.03 0.31 1.09 -0.75 4.39 5.01 2dcwA20 THR 36 HB -0.05 -0.01 -0.02 -0.04 4.32 4.20 2dcwA20 THR 36 HG23 -0.03 0.06 0.08 -0.04 1.22 1.29 2dcwA20 CYS 37 H -0.05 0.32 0.30 -0.55 8.50 8.52 2dcwA20 CYS 37 HA -0.17 0.16 1.02 -0.75 4.58 4.83 2dcwA20 CYS 37 HB2 -0.05 -0.01 -0.15 -0.04 2.97 2.72 2dcwA20 CYS 37 HB3 -0.04 0.05 -0.09 -0.04 2.97 2.85 2dcwA20 SER 38 H -0.38 0.70 0.34 -0.55 8.46 8.57 2dcwA20 SER 38 HA -0.09 0.08 0.93 -0.75 4.49 4.65 2dcwA20 SER 38 HB2 -0.42 0.04 -0.01 -0.04 3.95 3.53 2dcwA20 SER 38 HB3 -0.14 0.07 0.04 -0.04 3.93 3.85 2dcwA20 ARG 39 H -0.13 0.12 0.15 -0.55 8.46 8.05 2dcwA20 ARG 39 HA -1.02 0.05 0.60 -0.75 4.34 3.22 2dcwA20 ARG 39 HB2 -0.72 0.12 0.01 -0.04 1.90 1.28 2dcwA20 ARG 39 HB3 -0.55 -0.05 0.10 -0.04 1.80 1.25 2dcwA20 ARG 39 HG2 -0.12 -0.07 0.13 -0.04 1.67 1.56 2dcwA20 ARG 39 HG3 -0.13 0.04 -0.14 -0.04 1.67 1.39 2dcwA20 ARG 39 HD2 -0.07 -0.02 0.02 -0.04 3.22 3.11 2dcwA20 ARG 39 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 2dcwA20 ARG 40 H -0.26 0.41 0.41 -0.55 8.46 8.48 2dcwA20 ARG 40 HA -0.00 -0.02 0.42 -0.75 4.34 3.98 2dcwA20 ARG 40 HB2 -0.03 0.11 0.06 -0.04 1.90 2.00 2dcwA20 ARG 40 HB3 -0.09 -0.02 0.19 -0.04 1.80 1.84 2dcwA20 ARG 40 HG2 -0.18 0.04 -0.05 -0.04 1.67 1.45 2dcwA20 ARG 40 HG3 -0.55 -0.03 -0.00 -0.04 1.67 1.05 2dcwA20 ARG 40 HD2 -0.18 -0.01 -0.16 -0.04 3.22 2.84 2dcwA20 ARG 40 HD3 -0.08 -0.03 -0.10 -0.04 3.22 2.97 2dcwA20 ASN 41 H 0.04 0.17 0.18 -0.55 8.53 8.37 2dcwA20 ASN 41 HA 0.01 0.20 0.85 -0.75 4.76 5.06 2dcwA20 ASN 41 HB2 0.04 -0.03 0.18 -0.04 2.88 3.03 2dcwA20 ASN 41 HB3 -0.00 0.03 -0.09 -0.04 2.79 2.68 2dcwA20 ASN 41 HD21 0.07 0.52 0.17 -0.04 7.03 7.75 2dcwA20 ASN 41 HD22 0.07 -0.07 0.01 -0.04 7.74 7.70 2dcwA20 PHE 42 H 0.01 0.23 -0.22 -0.55 8.34 7.82 2dcwA20 PHE 42 HA -0.06 0.18 0.35 -0.75 4.62 4.33 2dcwA20 PHE 42 HB2 -0.07 -0.02 -0.38 -0.04 3.15 2.64 2dcwA20 PHE 42 HB3 -0.11 0.00 0.00 -0.04 3.06 2.91 2dcwA20 PHE 42 HD2 -0.04 0.14 0.12 -0.04 7.28 7.46 2dcwA20 PHE 42 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.33 2dcwA20 PHE 42 HZ -0.02 -0.01 0.01 -0.04 7.32 7.26